diff --git a/.gitmodules b/.gitmodules
index 6dcacbf529f97dd6fafcde7e3767aaf87ae3a1bf..9cf15827975cd44145d3cdd3913754ff3bca931b 100644
--- a/.gitmodules
+++ b/.gitmodules
@@ -48,81 +48,108 @@
[submodule "dependencies/parsers/gaussian"]
path = dependencies/parsers/gaussian
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gaussian.git
+ branch = nomad-fair
[submodule "dependencies/parsers/quantum-espresso"]
path = dependencies/parsers/quantum-espresso
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-quantum-espresso.git
+ branch = nomad-fair
[submodule "dependencies/parsers/abinit"]
path = dependencies/parsers/abinit
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-abinit.git
+ branch = nomad-fair
[submodule "dependencies/parsers/orca"]
path = dependencies/parsers/orca
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-orca.git
+ branch = nomad-fair
[submodule "dependencies/parsers/castep"]
path = dependencies/parsers/castep
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-castep.git
+ branch = nomad-fair
[submodule "dependencies/parsers/dl-poly"]
path = dependencies/parsers/dl-poly
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-dl-poly.git
+ branch = nomad-fair
[submodule "dependencies/parsers/lib-atoms"]
path = dependencies/parsers/lib-atoms
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-lib-atoms.git
+ branch = nomad-fair
[submodule "dependencies/parsers/octopus"]
path = dependencies/parsers/octopus
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-octopus.git
+ branch = nomad-fair
[submodule "dependencies/parsers/phonopy"]
path = dependencies/parsers/phonopy
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-phonopy.git
+ branch = nomad-fair
[submodule "dependencies/parsers/phonopy-library"]
path = dependencies/parsers/phonopy-library
url = https://gitlab.mpcdf.mpg.de/nomad-lab/phonopy.git
+ branch = nomad-fair
[submodule "dependencies/parsers/gpaw"]
path = dependencies/parsers/gpaw
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gpaw.git
+ branch = nomad-fair
[submodule "dependencies/parsers/atk"]
path = dependencies/parsers/atk
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-atk.git
+ branch = nomad-fair
[submodule "dependencies/parsers/gulp"]
path = dependencies/parsers/gulp
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gulp.git
+ branch = nomad-fair
[submodule "dependencies/parsers/siesta"]
path = dependencies/parsers/siesta
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-siesta.git
+ branch = nomad-fair
[submodule "dependencies/parsers/elk"]
path = dependencies/parsers/elk
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-elk.git
+ branch = nomad-fair
[submodule "dependencies/parsers/elastic"]
path = dependencies/parsers/elastic
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-elastic.git
+ branch = nomad-fair
[submodule "dependencies/parsers/gamess"]
path = dependencies/parsers/gamess
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gamess.git
+ branch = nomad-fair
[submodule "dependencies/parsers/turbomole"]
path = dependencies/parsers/turbomole
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-turbomole.git
+ branch = nomad-fair
[submodule "dependencies/parsers/photoemission"]
path = dependencies/parsers/photoemission
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-photoemission.git
+ branch = nomad-fair
[submodule "dependencies/parsers/skeleton"]
path = dependencies/parsers/skeleton
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-skeleton.git
+ branch = nomad-fair
[submodule "dependencies/parsers/mpes"]
path = dependencies/parsers/mpes
url = https://gitlab.mpcdf.mpg.de/rpx/parser-mpes.git
+ branch = nomad-fair
[submodule "dependencies/parsers/aptfim"]
path = dependencies/parsers/aptfim
url = https://gitlab.mpcdf.mpg.de/mkuehbac/parser-aptfim.git
+ branch = nomad-fair
[submodule "dependencies/parsers/dmol3"]
path = dependencies/parsers/dmol3
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-dmol3.git
+ branch = nomad-fair
[submodule "dependencies/parsers/fleur"]
path = dependencies/parsers/fleur
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-fleur.git
+ branch = nomad-fair
[submodule "dependencies/parsers/molcas"]
path = dependencies/parsers/molcas
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-molcas.git
+ branch = nomad-fair
[submodule "dependencies/parsers/qbox"]
path = dependencies/parsers/qbox
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-qbox.git
+ branch = nomad-fair
[submodule "dependencies/parsers/onetep"]
path = dependencies/parsers/onetep
- url = git@gitlab.mpcdf.mpg.de:nomad-lab/parser-onetep
+ url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-onetep.git
+ branch = nomad-fair
diff --git a/dependencies/parsers/band b/dependencies/parsers/band
index 71f7a2ad0d77d376e30d3c1a8ae55920fc7d7e5c..cd354f066cb8b85904a2725bb93abf7c443b3fdf 160000
--- a/dependencies/parsers/band
+++ b/dependencies/parsers/band
@@ -1 +1 @@
-Subproject commit 71f7a2ad0d77d376e30d3c1a8ae55920fc7d7e5c
+Subproject commit cd354f066cb8b85904a2725bb93abf7c443b3fdf
diff --git a/dependencies/parsers/dmol3 b/dependencies/parsers/dmol3
index c99f640b45db448ae0551f8d1f5bb629b1320463..d7ac806d8301d2d218fde1f59c94ba433b8ecc9f 160000
--- a/dependencies/parsers/dmol3
+++ b/dependencies/parsers/dmol3
@@ -1 +1 @@
-Subproject commit c99f640b45db448ae0551f8d1f5bb629b1320463
+Subproject commit d7ac806d8301d2d218fde1f59c94ba433b8ecc9f
diff --git a/dependencies/parsers/fleur b/dependencies/parsers/fleur
index ae86931a771b057413509156f2eed00c8a344e40..05eac2c24d6bc81d5e0585d46bc0e098bf4a0dd4 160000
--- a/dependencies/parsers/fleur
+++ b/dependencies/parsers/fleur
@@ -1 +1 @@
-Subproject commit ae86931a771b057413509156f2eed00c8a344e40
+Subproject commit 05eac2c24d6bc81d5e0585d46bc0e098bf4a0dd4
diff --git a/dependencies/parsers/molcas b/dependencies/parsers/molcas
index 92d5084cb99c23b5f41f615813ff64278d2b1aa9..6b536f8f244da0fb7177d17d21543a922f7bff8f 160000
--- a/dependencies/parsers/molcas
+++ b/dependencies/parsers/molcas
@@ -1 +1 @@
-Subproject commit 92d5084cb99c23b5f41f615813ff64278d2b1aa9
+Subproject commit 6b536f8f244da0fb7177d17d21543a922f7bff8f
diff --git a/dependencies/parsers/onetep b/dependencies/parsers/onetep
index 801fd628bbdcf6f7db32c05dd56eb682e94972e9..b932711d741c2457a80bf2447c180ce49c23e6c9 160000
--- a/dependencies/parsers/onetep
+++ b/dependencies/parsers/onetep
@@ -1 +1 @@
-Subproject commit 801fd628bbdcf6f7db32c05dd56eb682e94972e9
+Subproject commit b932711d741c2457a80bf2447c180ce49c23e6c9
diff --git a/dependencies/parsers/phonopy b/dependencies/parsers/phonopy
index be07b5592a2da940ee31ddf02bdf63f7d556a084..ae1f7175bea210eff43d52a30a454f4f9acce30b 160000
--- a/dependencies/parsers/phonopy
+++ b/dependencies/parsers/phonopy
@@ -1 +1 @@
-Subproject commit be07b5592a2da940ee31ddf02bdf63f7d556a084
+Subproject commit ae1f7175bea210eff43d52a30a454f4f9acce30b
diff --git a/dependencies/parsers/qbox b/dependencies/parsers/qbox
index 3e58c0dd55681c6f719b80dac3eeade2da9a3608..f914e0c0bafc0922ab77a4347462a15b62d2efa7 160000
--- a/dependencies/parsers/qbox
+++ b/dependencies/parsers/qbox
@@ -1 +1 @@
-Subproject commit 3e58c0dd55681c6f719b80dac3eeade2da9a3608
+Subproject commit f914e0c0bafc0922ab77a4347462a15b62d2efa7
diff --git a/nomad/parsing/__init__.py b/nomad/parsing/__init__.py
index 32024637245e8595f57aac0155b01c91bd0ad5dc..afc6b6eb9ac666d3b2cb93f446e41587b11809d5 100644
--- a/nomad/parsing/__init__.py
+++ b/nomad/parsing/__init__.py
@@ -375,31 +375,39 @@ parsers = [
mainfile_mime_re=r'(application/json)|(text/.*)',
mainfile_name_re=(r'.*.aptfim')
),
- MissingParser(
+ LegacyParser(
name='parsers/qbox', code_name='qbox', domain='DFT',
+ parser_class_name='qboxparser.QboxParser',
+ mainfile_mime_re=r'(application/xml)|(text/.*)',
mainfile_contents_re=(r'http://qboxcode.org')
),
- MissingParser(
+ LegacyParser(
name='parsers/dmol', code_name='DMol3', domain='DFT',
- mainfile_name_re=r'.*\.outmol'
+ parser_class_name='dmol3parser.Dmol3Parser',
+ mainfile_name_re=r'.*\.outmol',
+ mainfile_contents_re=r'Materials Studio DMol\^3'
),
- MissingParser(
+ LegacyParser(
name='parser/fleur', code_name='fleur', domain='DFT',
+ parser_class_name='fleurparser.FleurParser',
mainfile_contents_re=r'This output is generated by fleur.'
),
- MissingParser(
+ LegacyParser(
name='parser/molcas', code_name='MOLCAS', domain='DFT',
+ parser_class_name='molcasparser.MolcasParser',
mainfile_contents_re=r'M O L C A S'
),
- MissingParser(
+ LegacyParser(
name='parser/onetep', code_name='ONETEP', domain='DFT',
+ parser_class_name='onetepparser.OnetepParser',
mainfile_contents_re=r'####### # # ####### ####### ####### ######'
),
# These are supposedly octopus files, but they do not look like octopus files at all
- MissingParser(
- name='parser/octopus', code_name='Octopus', domain='DFT',
- mainfile_name_re=r'(inp)|(.*/inp)'
- ),
+ # TODO We have migrated the wrong octopus mainfiles .. this should be removed now
+ # MissingParser(
+ # name='parser/octopus', code_name='Octopus', domain='DFT',
+ # mainfile_name_re=r'(inp)|(.*/inp)'
+ # ),
# We already have crystal with mainfile_contents_re, but this one does not always properly match
LegacyParser(
name='parsers/crystal', code_name='Crystal',
diff --git a/nomad/processing/base.py b/nomad/processing/base.py
index 06dd729c787f22906cf3827d8b3c0a8101b5c0aa..818061ba2c9141a27909d31284cce5ce7c0faf50 100644
--- a/nomad/processing/base.py
+++ b/nomad/processing/base.py
@@ -491,6 +491,8 @@ def proc_task(task, cls_name, self_id, func_attr):
self.fail(e)
except Exception as e:
self.fail(e)
+ except SystemExit as e:
+ self.fail(e)
finally:
if deleted is None or not deleted:
self.process_status = PROCESS_COMPLETED
diff --git a/nomad/processing/data.py b/nomad/processing/data.py
index b961b80a2ee1475dd2b083b4cb272c4c817f894e..33892ba18a9b6ddb1db67e5f63193eeca00bd785 100644
--- a/nomad/processing/data.py
+++ b/nomad/processing/data.py
@@ -274,6 +274,11 @@ class Calc(Proc):
'parser failed with exception', level=logging.ERROR,
exc_info=e, error=str(e), **context)
return
+ except SystemExit:
+ self.fail(
+ 'parser raised system exit', level=logging.ERROR,
+ error='system exit', **context)
+ return
# add the non code specific calc metadata to the backend
# all other quantities have been determined by parsers/normalizers
@@ -659,17 +664,16 @@ class Upload(Proc):
if parser is None:
logger.warn(
'no parser matches during re-process, use old parser',
- calc_id=calc.calcid)
+ calc_id=calc.calc_id)
elif calc.parser != parser.name:
calc.parser = parser.name
logger.info(
'different parser matches during re-process, use new parser',
- calc_id=calc.calcid, parser=parser.name)
+ calc_id=calc.calc_id, parser=parser.name)
calc.re_process_calc()
except Exception as e:
# try to remove the staging copy in failure case
- staging_upload_files = self.upload_files.to_staging_upload_files()
- if staging_upload_files.exist():
+ if staging_upload_files is not None and staging_upload_files.exists():
staging_upload_files.delete()
raise e
diff --git a/tests/data/parsers/dmol3/h2o.outmol b/tests/data/parsers/dmol3/h2o.outmol
new file mode 100644
index 0000000000000000000000000000000000000000..9a86d7c618f8cd0e505d8a1680dea67e4f333617
--- /dev/null
+++ b/tests/data/parsers/dmol3/h2o.outmol
@@ -0,0 +1,1143 @@
+
+ ===============================================================
+ Materials Studio DMol^3 version 3.0
+ compiled on Nov 12 2003 20:18:37
+ ===============================================================
+
+ ===============================================================
+ Density Functional Theory Electronic Structure Program
+ Copyright (c) 2003, Accelrys Inc. All rights reserved.
+ Cite work using this program as:
+ B. Delley, J. Chem. Phys. 92, 508 (1990).
+ B. Delley, J. Chem. Phys. 113, 7756 (2000).
+ DMol^3 is available as part of Materials Studio.
+ ===============================================================
+
+
+DATE: Dec 11 08:56:39 2006
+
+Basis set is read from file:
+/usr/local/MSI/MaterialsStudio/Data/Resources/Quantum/DMol3/BASFILE_v3.5
+
+Message: License checkout of MS_dmol successful
+Message: Number of licenses checked out 1
+
+
+Geometry is read from file: h2o.car
+
+INCOOR, atomic coordinates in au (for archive):
+______________________________________________________________________>8
+
+$coordinates
+O 7.54901398831680 1.61628477909110 -17.16613954807418
+H 9.32081624695849 1.54791826093793 -16.71026343953801
+H 7.13570372523706 -0.12556968978838 -17.54885237517080
+$end
+______________________________________________________________________>8
+
+
+N_atoms = 3 N_atom_types = 2
+
+
+INPUT_DMOL keywords (for archive):
+______________________________________________________________________>8
+
+# <--
+# Input for DMol3, v1.0 generated by Cerius2 <--
+# <--
+# Title: DMol3 calculation from Cerius2 <--
+ <--
+ <--
+# ----- Type of Calculation: <--
+ <--
+#Calculate optimize <--
+#Calculate energy <--
+Calculate optimize_frequency <--
+#Calculate ts_search <--
+#Calculate frequency <--
+#Calculate gradient <--
+#Calculate Molecular_Dynamics <--
+#Calculate Simulated_Annealing <--
+ <--
+ <--
+Functional gga <--
+#Functional pwc <--
+#Functional ks <--
+#Functional jmw <--
+#Functional vwn <--
+#Functional vwn-bp <--
+#Functional bp <--
+#Functional blyp <--
+#Functional_Post_LDA off <--
+#Functional_Post_LDA BLYP <--
+ <--
+ <--
+Pseudopotential none <--
+#Pseudopotential ecp <--
+#Pseudopotential vpsr <--
+ <--
+#Harris on <--
+ <--
+#MD_Atom_Mass Physical_Mass <--
+#MD_Time_Step 0.463 <--
+#MD_Velocity Random 0 <--
+ <--
+#MD_Fixed_Coordinate 2 <--
+#1 XYZ <--
+#2 X <--
+ <--
+#MD_SimAnn_Panel 5 <--
+#1 200 MD_NVT 300 2.0 <--
+#2 100 MD_NVE Continue <--
+#3 100 Melt 300 1000 <--
+#4 100 Quench Continue <--
+#5 100 damp 100 0.2 Continue <--
+ <--
+ <--
+# Environment Keywords <--
+#Cosmo on <--
+#Cosmo_Dielectric 78.4 <--
+ <--
+ <--
+#Atom_Calculation inatom <--
+ <--
+#Basis min <--
+#Basis dn <--
+#Basis dnd <--
+Basis dnp <--
+#Basis extended <--
+#Basis all <--
+#Basis user <--
+# 1 7 0 0 0 0 2 2 2 <--
+# 6 11 0 0 0 0 0 0 0 2 2 2 2 <--
+# 7 11 0 0 0 0 0 0 0 2 2 2 2 <--
+# 8 11 0 0 0 0 0 0 0 2 2 2 2 <--
+# 44 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 <--
+ <--
+Spin_Polarization restricted <--
+#Spin_Polarization unrestricted <--
+ <--
+# Number of unpaired electrons: <--
+Spin 0 <--
+ <--
+Atom_Rcut 6.0 <--
+ <--
+#Integration_Grid fine <--
+#Integration_Grid xfine <--
+Integration_Grid medium <--
+#Integration_Grid coarse <--
+#Integration_Grid xcoarse <--
+ <--
+#Aux_Partition 1 <--
+ <--
+#Aux_Density monopole <--
+#Aux_Density dipole <--
+#Aux_Density quadrupole <--
+#Aux_Density octupole <--
+#Aux_Density hexadecapole <--
+#Aux_Density user <--
+# 44 5 <--
+# 6 4 <--
+# 7 4 <--
+# 8 4 <--
+# 1 3 <--
+ <--
+ <--
+Max_Memory 256 <--
+Max_Loop 128 <--
+#Memory_Check off <--
+ <--
+Charge 0.000 <--
+ <--
+#Symmetry c2 <--
+#Symmetry auto <--
+Symmetry off <--
+ <--
+ <--
+# ----- Properties Keywords <--
+ <--
+#Bond_Order on <--
+ <--
+Mulliken_Analysis charge <--
+#Mulliken_Analysis population <--
+#Mulliken_Analysis full <--
+ <--
+Hirshfeld_Analysis charge <--
+#Hirshfeld_Analysis dipole <--
+#Hirshfeld_Analysis quadrupole <--
+ <--
+esp_fit on <--
+ <--
+#Partial_Dos on <--
+ <--
+#Electrostatic_Moments on <--
+Electrostatic_Moments off <--
+ <--
+#Nuclear_EFG on <--
+Nuclear_EFG off <--
+ <--
+Optical_Absorption off <--
+#Optical_Absorption on <--
+# Possible units: Ry au eV cm-1 nm <--
+#Lower_Energy_Limit 1.000E+04 cm-1 <--
+#Upper_Energy_Limit 2.500E+06 cm-1 <--
+ <--
+#Electric_Field 0.0 0.0001 0.0 <--
+ <--
+Plot homo lumo deformation density potential <--
+#Plot alphadensity betadensity spindensity differen<--
+Plot orbital 1 2 3 4 5 6 <--
+Plot orbital 7 8 9 10 11 12 13 14 15 16 <--
+Plot fermi 2 <--
+ <--
+Grid box 3 -60 -60 -60 3.0 <--
+ <--
+Kpoints off <--
+ <--
+# ----- Vibrational calculation options: <--
+ <--
+#Vibration_steps 2 0.01 <--
+Vibration_steps 1 0.01 <--
+ <--
+Vibration_Project off <--
+Vibration_restart off <--
+ <--
+ <--
+# ----- SCF keywords: <--
+ <--
+SCF_Density_Convergence 1.0e-06 <--
+SCF_Spin_Mixing 0.5 <--
+SCF_Charge_Mixing 0.20 10 <--
+#SCF_DIIS 6 kresse <--
+SCF_DIIS 10 pulay <--
+SCF_Iterations 150 <--
+SCF_Number_Bad_Steps 13 <--
+#SCF_Direct off <--
+SCF_Direct on <--
+#SCF_Restart off <--
+SCF_Restart on <--
+ SCF Restart file does not exist
+ SCF will start from scratch
+
+ <--
+# Problems with SCF try "Thermal" <--
+# Level_Shift good when HOMO LUMO interchange on SCF <--
+# Level_Track Max proj on occupied subspace <--
+# Fixed Read from file (I5,2E22.14) <--
+Occupation Fermi <--
+#Occupation Thermal 0.02 <--
+#Occupation Smear 0.01 <--
+#Occupation Level_Shift 0.25 <--
+#Occupation Level_Track <--
+#Occupation Fixed <--
+ <--
+ <--
+# ----- Optimization keywords: <--
+ <--
+OPT_Energy_Convergence 1.0e-05 <--
+OPT_Gradient_Convergence 0.000100000 <--
+#OPT_Displacement_Convergence 0.00300000 <--
+OPT_Displacement_Convergence 0.003000000 <--
+OPT_Iterations 200 <--
+ <--
+OPT_Coordinate_System cartesian <--
+#OPT_Coordinate_System internal_only <--
+#OPT_Coordinate_System auto <--
+ <--
+#OPT_Hessian_Update BFGS <--
+#OPT_Hessian_Update BFGS_safe <--
+#OPT_Hessian_Update powell <--
+ <--
+#OPT_Gdiis off <--
+OPT_Gdiis on <--
+ <--
+OPT_Max_Displacement 0.25000000 <--
+OPT_Steep_Tol 0.30000000 <--
+OPT_Hessian_Project on <--
+#OPT_Hessian_Project trans <--
+#opt_ts_mode 5 <--
+ <--
+#OPT_Restart file <--
+#ho2.hessian <--
+ <--
+# ----- Optimization Constraints: <--
+ <--
+#Opt_Constraint_Method off <--
+#Opt_Constraint_Method Lagrange_Penalty <--
+#Opt_Constraint_Method Penalty_Lagrange <--
+#Opt_Constraint_Method Penalty <--
+#Opt_Constraint_Method Lagrange <--
+ <--
+# (4i4,f20.10) <--
+#Opt_Constraint <--
+# 48 49 4.00 <--
+ <--
+# (i4,2x,a3) <--
+#Opt_Fixed <--
+# 1 XYZ <--
+# 2 XYZ <--
+# 3 XYZ <--
+# 4 XYZ <--
+ <--
+# ----- Print options: <--
+ <--
+#Print SCF Brief <--
+Print SCF Normal <--
+#Print SCF Extensive <--
+Print OPT Normal <--
+#Print OPT Brief <--
+#Print OPT Extensive <--
+Print Eigval_Last_It <--
+#Print Eigval_Each_It <--
+#Print Eigenvectors <--
+#Print Vib_hess <--
+#Print Debug <--
+ <--
+______________________________________________________________________>8
+
+
+Density functional:
+ Perdew 1991 exchange
+ gradient corrected exchange potential used in SCF
+ Perdew 1991 correlation
+ gradient corrected correlation potential used in SCF
+
+
+
+
+
+Calculation is Spin_restricted
+
+
+Symmetry group of the molecule: c1
+**WARNING** BFGS_safe update will be used for GDIIS
+
+
+Specifications for basis set selection:
+Hydrogen nbas= 1, z= 1, nrfn= 3, rcut= 6.00, e_ref= -0.046131 Ha
+ n=1 L=0 occ= 1.00 e= -0.222910Ha -6.0657eV
+ n=1 L=0 occ= 0.00 e= -0.844526Ha -22.9807eV
+ n=2 L=1 occ= 0.00 e= -1.999912Ha -54.4204eV
+Oxygen nbas= 2, z= 8, nrfn= 7, rcut= 6.00, e_ref= -0.060781 Ha
+ n=1 L=0 occ= 2.00 e= -18.896548Ha -514.2014eV
+ n=2 L=0 occ= 2.00 e= -0.868840Ha -23.6424eV
+ n=2 L=1 occ= 4.00 e= -0.322562Ha -8.7774eV
+ n=2 L=0 occ= 0.00 e= -2.144678Ha -58.3597eV
+ n=2 L=1 occ= 0.00 e= -1.593751Ha -43.3682eV
+ n=3 L=2 occ= 0.00 e= -2.722082Ha -74.0717eV
+ n=3 L=2 occ= 0.00 e= -1.383811Ha -37.6554eV eliminated
+
+
+Symmetry orbitals
+ n norb representation
+ 1 24 a
+ total number of valence orbitals: 24
+
+
+ molecule charge= 0.0 active electron number= 10.0
+ including core= 10.0 (without charge= 10.0)
+
+Integration points and checksum: 5517 10.000050 194
+
+ extra disk use on option Direct_scf off= 7.0Mbytes
+ Warning: Loop_goal was redefined
+ New Loop_goal is 194 Old was 128
+
+ d_diis workspace defines Max_memory requirements
+
+ complex matrix assembly wksp defines Max_memory requirements
+
+----------------------------------------------------------------------
+ Memory Stack Information
+----------------------------------------------------------------------
+ Number of elements Mbytes
+
+integer arrays 24445 0.1
+real arrays 1123086 8.6
+total 1147531 8.7
+----------------------------------------------------------------------
+
+
+ +++ Entering Optimization Section +++
+
+
+Message: Entering optimization section
+
+~~~~~~~~~~~~~~~~~~~~ Start Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~
+
+----------------------------------------------------------------------
+----------------------------------------------------------------------
+Message: Start SCF iterations
+
+ Total E (au) Binding E (au) Convergence Time (m) Iter
+-----------------------------------------------------------------------------
+Ef -76.5013384 -0.4476592 0.17E+00 0.009 1
+Ef -76.4484558 -0.3947765 0.96E-01 0.010 2
+Ef -76.4363833 -0.3827040 0.60E-01 0.011 3
+Ef -76.4368522 -0.3831730 0.27E-01 0.012 4
+Ef -76.4352468 -0.3815675 0.17E-02 0.013 5
+Ef -76.4352414 -0.3815621 0.81E-03 0.015 6
+Ef -76.4352322 -0.3815530 0.59E-03 0.016 7
+Ef -76.4352283 -0.3815491 0.50E-04 0.017 8
+Ef -76.4352287 -0.3815494 0.22E-04 0.019 9
+Ef -76.4352288 -0.3815495 0.16E-05 0.020 10
+Ef -76.4352288 -0.3815495 0.68E-06 0.021 11
+Message: SCF converged
+
+
+Energy of Highest Occupied Molecular Orbital -0.24872Ha -6.768eV
+ HOMO is orbital number 5
+ LUMO is orbital number 6
+
+ state eigenvalue occupation
+ (au) (ev)
+
+ 1 + 1 a -18.752696 -510.287 2.000
+ 2 + 2 a -0.914403 -24.882 2.000
+ 3 + 3 a -0.469606 -12.779 2.000
+ 4 + 4 a -0.328826 -8.948 2.000
+ 5 + 5 a -0.248722 -6.768 2.000
+ 6 + 6 a 0.042721 1.162 0.000
+ 7 + 7 a 0.108565 2.954 0.000
+ 8 + 8 a 0.587888 15.997 0.000
+ 9 + 9 a 0.610807 16.621 0.000
+ 10 + 10 a 0.622136 16.929 0.000
+ 11 + 11 a 0.679932 18.502 0.000
+ 12 + 12 a 0.783709 21.326 0.000
+ 13 + 13 a 1.018208 27.707 0.000
+ 14 + 14 a 1.100200 29.938 0.000
+ 15 + 15 a 1.189439 32.366 0.000
+
+ Orbital occupation is:
+ 5 a ( 2)
+ Total number electrons: 10.0
+
+
+df ATOMIC COORDINATES (au) DERIVATIVES (au)
+df x y z x y z
+-----------------------------------------------------------------------------
+df O 7.549014 1.616285 -17.166140 -0.000059 0.000072 0.000009
+df H 9.320816 1.547918 -16.710263 -0.000007 -0.000064 -0.000052
+df H 7.135704 -0.125570 -17.548852 0.000066 -0.000008 0.000043
+-----------------------------------------------------------------------------
+
+ Total E (au) Binding E (au) Convergence Time (m) Iter
+-----------------------------------------------------------------------------
+Ef -76.4352288 -0.3815495 0.68E-06 0.024 12
+
+binding energy -0.381550Ha -10.38250eV -239.431kcal/mol -1001.778kJ/mol
+-----------------------------------------------------------------------------
+
+~~~~~~~~~~~~~~~~~~~~~ End Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~~
+
+**WARNING** BFGS_safe update will be used for GDIIS
+
+
+~~~~~~~~~~~~~~~~~~~~~~~~ Start Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~
+
+
+
+** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES **
+ Searching for a Minimum
+
+ Optimization Cycle: 1
+
+ Input Coordinates (Angstroms)
+ ----------------------------------------------------------------------
+ ATOM X Y Z
+ 1 O 3.994766 0.855301 -9.083931
+ 2 H 4.932364 0.819123 -8.842691
+ 3 H 3.776052 -0.066449 -9.286453
+ ----------------------------------------------------------------------
+
+ Energy is -76.435228796
+
+
+ Translations and Rotations Projected Out of Hessian
+
+ 7 Hessian modes will be used to form the next step
+ Hessian Eigenvalues:
+ 0.996148 0.996148 0.999202 0.999202 1.000000 1.000000
+ 1.000000
+** Switching on GDIIS **
+
+ Minimum Search - Taking Simple RFO Step
+ Searching for Lamda that Minimizes Along All modes
+
+opt== Cycle Total Energy Energy change Max Gradient Max Displacement
+opt== tolerance:....... 0.0000100 0.000100 0.003000
+opt== 1 -76.4352288 0.0000000 0.000072 0.000074
+
+
+~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~
+
+
+~~~~~~~~~~~~~~~~~~~~ Start Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~
+
+----------------------------------------------------------------------
+----------------------------------------------------------------------
+Integration points and checksum: 5517 10.000050 194
+Message: Start SCF iterations
+
+ Total E (au) Binding E (au) Convergence Time (m) Iter
+-----------------------------------------------------------------------------
+Ef -76.4352288 -0.3815496 0.10E-04 0.026 1
+Ef -76.4352289 -0.3815496 0.54E-05 0.028 2
+Ef -76.4352289 -0.3815496 0.27E-05 0.029 3
+Ef -76.4352289 -0.3815496 0.20E-06 0.030 4
+Message: SCF converged
+
+
+Energy of Highest Occupied Molecular Orbital -0.24872Ha -6.768eV
+ HOMO is orbital number 5
+ LUMO is orbital number 6
+
+ state eigenvalue occupation
+ (au) (ev)
+
+ 1 + 1 a -18.752689 -510.287 2.000
+ 2 + 2 a -0.914405 -24.882 2.000
+ 3 + 3 a -0.469629 -12.779 2.000
+ 4 + 4 a -0.328810 -8.947 2.000
+ 5 + 5 a -0.248722 -6.768 2.000
+ 6 + 6 a 0.042729 1.163 0.000
+ 7 + 7 a 0.108574 2.954 0.000
+ 8 + 8 a 0.587914 15.998 0.000
+ 9 + 9 a 0.610812 16.621 0.000
+ 10 + 10 a 0.622137 16.929 0.000
+ 11 + 11 a 0.679897 18.501 0.000
+ 12 + 12 a 0.783711 21.326 0.000
+ 13 + 13 a 1.018239 27.708 0.000
+ 14 + 14 a 1.100179 29.937 0.000
+ 15 + 15 a 1.189486 32.368 0.000
+
+ Orbital occupation is:
+ 5 a ( 2)
+ Total number electrons: 10.0
+
+
+df ATOMIC COORDINATES (au) DERIVATIVES (au)
+df x y z x y z
+-----------------------------------------------------------------------------
+df O 7.549071 1.616211 -17.166150 -0.000036 0.000040 0.000010
+df H 9.320821 1.547987 -16.710212 -0.000022 -0.000051 -0.000054
+df H 7.135642 -0.125565 -17.548894 0.000057 0.000010 0.000044
+-----------------------------------------------------------------------------
+
+ Total E (au) Binding E (au) Convergence Time (m) Iter
+-----------------------------------------------------------------------------
+Ef -76.4352289 -0.3815496 0.20E-06 0.032 5
+
+binding energy -0.381550Ha -10.38250eV -239.431kcal/mol -1001.778kJ/mol
+-----------------------------------------------------------------------------
+
+~~~~~~~~~~~~~~~~~~~~~ End Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~~
+
+**WARNING** BFGS_safe update will be used for GDIIS
+
+
+~~~~~~~~~~~~~~~~~~~~~~~~ Start Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~
+
+
+ Cartesian Hessian Update
+ Hessian Updated using BFGS Update
+**WARNING** Hereditary positive definiteness endangered
+ Hessian Update Skipped this cycle
+
+
+** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES **
+ Searching for a Minimum
+
+ Optimization Cycle: 2
+
+ Input Coordinates (Angstroms)
+ ----------------------------------------------------------------------
+ ATOM X Y Z
+ 1 O 3.994796 0.855262 -9.083936
+ 2 H 4.932366 0.819160 -8.842664
+ 3 H 3.776020 -0.066446 -9.286475
+ ----------------------------------------------------------------------
+
+ Energy is -76.435228889
+
+
+ Translations and Rotations Projected Out of Hessian
+
+ 7 Hessian modes will be used to form the next step
+ Hessian Eigenvalues:
+ 0.996148 0.996148 0.999202 0.999202 1.000000 1.000000
+ 1.000000
+ Minimizing Using GDIIS Size of DIIS Subspace: 2
+ The number of discarded singular values (w) is : 1
+
+ Cycle Total Energy Energy change Max Gradient Max Displacement
+opt== 2 -76.4352289 -0.0000001 0.000057 0.000028
+
+
+~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~
+
+
+ +++ Entering Properties Section +++
+
+
+
+
+
+Charge partitioning by Hirshfeld method:
+ O 1 charge -0.3010
+ H 2 charge 0.1505
+ H 3 charge 0.1506
+
+
+ symmetry unique atoms: 1 2 3
+
+ dipole moment vector (au): 0.45954 -0.61235 0.02475
+ dipole magnitude: 0.76600 au 1.9470 debye
+
+
+Mulliken population analysis
+
+ Mulliken atomic charges:
+ charge spin
+ O( 1) -0.486 0.000
+ H( 2) 0.243 0.000
+ H( 3) 0.243 0.000
+
+
+Plotting output:
+ property: file name:
+ DMol3 total electron density h2o_density.grd
+ DMol3 deformation electron density h2o_deformation_density.grd
+ DMol3 electrostatic potential h2o_potential.grd
+ orbital 1 1 +a -18.7527 2.00 h2o_1_mo.grd
+ orbital 2 2 +a -0.9144 2.00 h2o_2_mo.grd
+ orbital 3 3 +a -0.4696 2.00 h2o_3_mo.grd
+ orbital 4 4 +a -0.3288 2.00 h2o_4_mo.grd
+ orbital 5 5 +a -0.2487 2.00 h2o_homo.grd
+ orbital 6 6 +a 0.0427 0.00 h2o_lumo.grd
+ orbital 7 7 +a 0.1086 0.00 h2o_7_mo.grd
+ orbital 8 8 +a 0.5879 0.00 h2o_8_mo.grd
+ orbital 9 9 +a 0.6108 0.00 h2o_9_mo.grd
+ orbital 10 10 +a 0.6221 0.00 h2o_10_mo.grd
+ orbital 11 11 +a 0.6799 0.00 h2o_11_mo.grd
+ orbital 12 12 +a 0.7837 0.00 h2o_12_mo.grd
+ orbital 13 13 +a 1.0182 0.00 h2o_13_mo.grd
+ orbital 14 14 +a 1.1002 0.00 h2o_14_mo.grd
+ orbital 15 15 +a 1.1895 0.00 h2o_15_mo.grd
+
+ grid specifications: I_dim, origin, n_intervals to corner:
+ 3 1.3524 -5.6681 -23.1364 60 1.3524 -5.6681 -10.9593
+ 60 1.3524 7.4121 -23.1364 60 14.8759 -5.6681 -23.1364
+
+ Limits of the ESP box:
+ 1.187847 -5.708091-23.543975
+ 14.888360 7.992422-10.788325
+======================================
+
+Summary of ESP fitting calculations
+Number of points : 19756
+Total integration weight : 6298.74
+Spacing between : 0.25 Ang
+Sigma : 0.1922E-02
+RMS of V(exact) : 0.1695E-01
+RRMS fit : 11.34 %
+
+ESP-fitted charges :
+ n Elem chg vdW(in) vdW(ex)
+ 1 O -0.704 1.72 3.22
+ 2 H 0.352 1.30 2.80
+ 3 H 0.352 1.30 2.80
+======================================
+
+
+ +++ Entering Vibrations Section +++
+
+
+Message: Entering vibrations section
+
+
+
+ symmetry unique atoms: 1 2 3
+
+ dipole moment vector (au): 0.45954 -0.61235 0.02475
+ dipole magnitude: 0.76600 au 1.9470 debye
+
+
+
+Harmonic frequencies will be computed by finite differences.
+
+ Number of displacements per atom is: 1
+ Step size for finite differences is: 0.010000 Bohrs
+
+ finite difference step for: atom 1 coordinate 1 step 1
+
+~~~~~~~~~~~~~~~~~~~~ Start Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~
+
+Integration points and checksum: 5517 10.000050 194
+
+ Total E (au) Binding E (au) Convergence Time (m) Iter
+-----------------------------------------------------------------------------
+Ef -76.4352056 -0.3815263 0.98E-03 0.128 1
+Ef -76.4352072 -0.3815279 0.62E-03 0.129 2
+Ef -76.4352088 -0.3815295 0.32E-03 0.130 3
+Ef -76.4352082 -0.3815289 0.49E-04 0.131 4
+Ef -76.4352082 -0.3815289 0.59E-05 0.133 5
+Ef -76.4352082 -0.3815289 0.11E-05 0.134 6
+Ef -76.4352082 -0.3815289 0.60E-06 0.135 7
+
+df ATOMIC COORDINATES (au) DERIVATIVES (au)
+df x y z x y z
+-----------------------------------------------------------------------------
+df O 7.559071 1.616211 -17.166150 0.005359 0.000782 0.001546
+df H 9.320821 1.547987 -16.710212 -0.004787 0.000461 -0.001232
+df H 7.135642 -0.125565 -17.548894 -0.000572 -0.001242 -0.000314
+-----------------------------------------------------------------------------
+
+ Total E (au) Binding E (au) Convergence Time (m) Iter
+-----------------------------------------------------------------------------
+Ef -76.4352082 -0.3815289 0.138 8
+-----------------------------------------------------------------------------
+
+~~~~~~~~~~~~~~~~~~~~~ End Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~~
+
+
+ dipole moment vector (au): 0.45510 -0.61299 0.02527
+ dipole magnitude: 0.76388 au 1.9416 debye
+
+
+ finite difference step for: atom 1 coordinate 2 step 1
+
+~~~~~~~~~~~~~~~~~~~~ Start Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~
+
+Integration points and checksum: 5517 10.000050 194
+
+ Total E (au) Binding E (au) Convergence Time (m) Iter
+-----------------------------------------------------------------------------
+Ef -76.4352101 -0.3815309 0.18E-02 0.140 1
+Ef -76.4352006 -0.3815213 0.91E-03 0.141 2
+Ef -76.4351956 -0.3815163 0.43E-03 0.143 3
+Ef -76.4351961 -0.3815168 0.48E-04 0.144 4
+Ef -76.4351960 -0.3815167 0.50E-05 0.145 5
+Ef -76.4351960 -0.3815167 0.26E-05 0.146 6
+Ef -76.4351960 -0.3815167 0.54E-06 0.147 7
+
+df ATOMIC COORDINATES (au) DERIVATIVES (au)
+df x y z x y z
+-----------------------------------------------------------------------------
+df O 7.549071 1.626211 -17.166150 0.000669 0.004984 0.000966
+df H 9.320821 1.547987 -16.710212 -0.000092 -0.000487 -0.000130
+df H 7.135642 -0.125565 -17.548894 -0.000577 -0.004497 -0.000836
+-----------------------------------------------------------------------------
+
+ Total E (au) Binding E (au) Convergence Time (m) Iter
+-----------------------------------------------------------------------------
+Ef -76.4351960 -0.3815167 0.150 8
+-----------------------------------------------------------------------------
+
+~~~~~~~~~~~~~~~~~~~~~ End Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~~
+
+
+ dipole moment vector (au): 0.45891 -0.61634 0.02502
+ dipole magnitude: 0.76883 au 1.9542 debye
+
+
+ finite difference step for: atom 1 coordinate 3 step 1
+
+~~~~~~~~~~~~~~~~~~~~ Start Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~
+
+Integration points and checksum: 5517 10.000050 194
+
+ Total E (au) Binding E (au) Convergence Time (m) Iter
+-----------------------------------------------------------------------------
+Ef -76.4352229 -0.3815436 0.11E-02 0.152 1
+Ef -76.4352249 -0.3815456 0.64E-03 0.153 2
+Ef -76.4352270 -0.3815477 0.32E-03 0.155 3
+Ef -76.4352264 -0.3815471 0.37E-04 0.156 4
+Ef -76.4352265 -0.3815472 0.45E-05 0.157 5
+Ef -76.4352265 -0.3815472 0.14E-05 0.158 6
+Ef -76.4352265 -0.3815472 0.63E-06 0.159 7
+
+df ATOMIC COORDINATES (au) DERIVATIVES (au)
+df x y z x y z
+-----------------------------------------------------------------------------
+df O 7.549071 1.616211 -17.156150 0.001465 0.001032 0.000561
+df H 9.320821 1.547987 -16.710212 -0.001261 0.000023 -0.000368
+df H 7.135642 -0.125565 -17.548894 -0.000204 -0.001055 -0.000193
+-----------------------------------------------------------------------------
+
+ Total E (au) Binding E (au) Convergence Time (m) Iter
+-----------------------------------------------------------------------------
+Ef -76.4352265 -0.3815472 0.162 8
+-----------------------------------------------------------------------------
+
+~~~~~~~~~~~~~~~~~~~~~ End Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~~
+
+
+ dipole moment vector (au): 0.46005 -0.61207 0.01816
+ dipole magnitude: 0.76590 au 1.9468 debye
+
+
+ finite difference step for: atom 2 coordinate 1 step 1
+
+~~~~~~~~~~~~~~~~~~~~ Start Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~
+
+Integration points and checksum: 5517 10.000051 194
+
+ Total E (au) Binding E (au) Convergence Time (m) Iter
+-----------------------------------------------------------------------------
+Ef -76.4352054 -0.3815262 0.12E-02 0.165 1
+Ef -76.4352010 -0.3815217 0.78E-03 0.166 2
+Ef -76.4351979 -0.3815187 0.39E-03 0.167 3
+Ef -76.4351986 -0.3815193 0.59E-04 0.168 4
+Ef -76.4351985 -0.3815193 0.68E-05 0.169 5
+Ef -76.4351985 -0.3815192 0.16E-05 0.171 6
+Ef -76.4351985 -0.3815193 0.89E-06 0.172 7
+
+df ATOMIC COORDINATES (au) DERIVATIVES (au)
+df x y z x y z
+-----------------------------------------------------------------------------
+df O 7.549071 1.616211 -17.166150 -0.004626 -0.000050 -0.001202
+df H 9.330821 1.547987 -16.710212 0.004711 -0.000071 0.001179
+df H 7.135642 -0.125565 -17.548894 -0.000085 0.000121 0.000023
+-----------------------------------------------------------------------------
+
+ Total E (au) Binding E (au) Convergence Time (m) Iter
+-----------------------------------------------------------------------------
+Ef -76.4351985 -0.3815193 0.174 8
+-----------------------------------------------------------------------------
+
+~~~~~~~~~~~~~~~~~~~~~ End Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~~
+
+
+ dipole moment vector (au): 0.46108 -0.61193 0.02434
+ dipole magnitude: 0.76658 au 1.9485 debye
+
+
+ finite difference step for: atom 2 coordinate 2 step 1
+
+~~~~~~~~~~~~~~~~~~~~ Start Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~
+
+Integration points and checksum: 5517 10.000051 194
+
+ Total E (au) Binding E (au) Convergence Time (m) Iter
+-----------------------------------------------------------------------------
+Ef -76.4352244 -0.3815452 0.11E-02 0.177 1
+Ef -76.4352264 -0.3815471 0.65E-03 0.178 2
+Ef -76.4352284 -0.3815491 0.33E-03 0.179 3
+Ef -76.4352277 -0.3815485 0.42E-04 0.180 4
+Ef -76.4352278 -0.3815485 0.48E-05 0.182 5
+Ef -76.4352278 -0.3815485 0.13E-05 0.183 6
+Ef -76.4352278 -0.3815485 0.67E-06 0.184 7
+
+df ATOMIC COORDINATES (au) DERIVATIVES (au)
+df x y z x y z
+-----------------------------------------------------------------------------
+df O 7.549071 1.616211 -17.166150 0.000460 -0.000398 0.000083
+df H 9.320821 1.557987 -16.710212 -0.000038 0.000422 0.000006
+df H 7.135642 -0.125565 -17.548894 -0.000421 -0.000024 -0.000088
+-----------------------------------------------------------------------------
+
+ Total E (au) Binding E (au) Convergence Time (m) Iter
+-----------------------------------------------------------------------------
+Ef -76.4352278 -0.3815485 0.187 8
+-----------------------------------------------------------------------------
+
+~~~~~~~~~~~~~~~~~~~~~ End Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~~
+
+
+ dipole moment vector (au): 0.46012 -0.60966 0.02479
+ dipole magnitude: 0.76421 au 1.9424 debye
+
+
+ finite difference step for: atom 2 coordinate 3 step 1
+
+~~~~~~~~~~~~~~~~~~~~ Start Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~
+
+Integration points and checksum: 5517 10.000051 194
+
+ Total E (au) Binding E (au) Convergence Time (m) Iter
+-----------------------------------------------------------------------------
+Ef -76.4352279 -0.3815486 0.46E-03 0.189 1
+Ef -76.4352267 -0.3815474 0.31E-03 0.190 2
+Ef -76.4352256 -0.3815464 0.16E-03 0.191 3
+Ef -76.4352259 -0.3815466 0.15E-04 0.193 4
+Ef -76.4352259 -0.3815466 0.29E-05 0.194 5
+Ef -76.4352259 -0.3815466 0.43E-06 0.195 6
+
+df ATOMIC COORDINATES (au) DERIVATIVES (au)
+df x y z x y z
+-----------------------------------------------------------------------------
+df O 7.549071 1.616211 -17.166150 -0.001187 -0.000040 -0.000319
+df H 9.320821 1.547987 -16.700212 0.001244 0.000007 0.000302
+df H 7.135642 -0.125565 -17.548894 -0.000056 0.000033 0.000016
+-----------------------------------------------------------------------------
+
+ Total E (au) Binding E (au) Convergence Time (m) Iter
+-----------------------------------------------------------------------------
+Ef -76.4352259 -0.3815466 0.197 7
+-----------------------------------------------------------------------------
+
+~~~~~~~~~~~~~~~~~~~~~ End Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~~
+
+
+ dipole moment vector (au): 0.45915 -0.61235 0.02803
+ dipole magnitude: 0.76588 au 1.9467 debye
+
+
+ finite difference step for: atom 3 coordinate 1 step 1
+
+~~~~~~~~~~~~~~~~~~~~ Start Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~
+
+Integration points and checksum: 5517 10.000051 194
+
+ Total E (au) Binding E (au) Convergence Time (m) Iter
+-----------------------------------------------------------------------------
+Ef -76.4352242 -0.3815449 0.50E-03 0.200 1
+Ef -76.4352251 -0.3815458 0.32E-03 0.201 2
+Ef -76.4352259 -0.3815466 0.15E-03 0.202 3
+Ef -76.4352255 -0.3815463 0.21E-04 0.204 4
+Ef -76.4352256 -0.3815463 0.28E-05 0.205 5
+Ef -76.4352256 -0.3815463 0.29E-06 0.206 6
+
+df ATOMIC COORDINATES (au) DERIVATIVES (au)
+df x y z x y z
+-----------------------------------------------------------------------------
+df O 7.549071 1.616211 -17.166150 -0.000654 -0.000609 -0.000252
+df H 9.320821 1.547987 -16.710212 -0.000156 -0.000532 -0.000168
+df H 7.145642 -0.125565 -17.548894 0.000811 0.001141 0.000420
+-----------------------------------------------------------------------------
+
+ Total E (au) Binding E (au) Convergence Time (m) Iter
+-----------------------------------------------------------------------------
+Ef -76.4352256 -0.3815463 0.208 7
+-----------------------------------------------------------------------------
+
+~~~~~~~~~~~~~~~~~~~~~ End Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~~
+
+
+ dipole moment vector (au): 0.46241 -0.61213 0.02465
+ dipole magnitude: 0.76755 au 1.9509 debye
+
+
+ finite difference step for: atom 3 coordinate 2 step 1
+
+~~~~~~~~~~~~~~~~~~~~ Start Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~
+
+Integration points and checksum: 5517 10.000050 194
+
+ Total E (au) Binding E (au) Convergence Time (m) Iter
+-----------------------------------------------------------------------------
+Ef -76.4352093 -0.3815300 0.85E-03 0.211 1
+Ef -76.4352110 -0.3815317 0.49E-03 0.212 2
+Ef -76.4352126 -0.3815334 0.26E-03 0.213 3
+Ef -76.4352122 -0.3815329 0.29E-04 0.214 4
+Ef -76.4352122 -0.3815330 0.39E-05 0.216 5
+Ef -76.4352122 -0.3815330 0.89E-06 0.217 6
+
+df ATOMIC COORDINATES (au) DERIVATIVES (au)
+df x y z x y z
+-----------------------------------------------------------------------------
+df O 7.549071 1.616211 -17.166150 -0.001312 -0.004632 -0.001074
+df H 9.320821 1.547987 -16.710212 0.000091 -0.000090 -0.000032
+df H 7.135642 -0.115565 -17.548894 0.001221 0.004721 0.001106
+-----------------------------------------------------------------------------
+
+ Total E (au) Binding E (au) Convergence Time (m) Iter
+-----------------------------------------------------------------------------
+Ef -76.4352122 -0.3815330 0.219 7
+-----------------------------------------------------------------------------
+
+~~~~~~~~~~~~~~~~~~~~~ End Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~~
+
+
+ dipole moment vector (au): 0.45960 -0.61101 0.02445
+ dipole magnitude: 0.76496 au 1.9444 debye
+
+
+ finite difference step for: atom 3 coordinate 3 step 1
+
+~~~~~~~~~~~~~~~~~~~~ Start Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~
+
+Integration points and checksum: 5517 10.000050 194
+
+ Total E (au) Binding E (au) Convergence Time (m) Iter
+-----------------------------------------------------------------------------
+Ef -76.4352334 -0.3815541 0.88E-03 0.222 1
+Ef -76.4352302 -0.3815510 0.53E-03 0.223 2
+Ef -76.4352281 -0.3815488 0.27E-03 0.224 3
+Ef -76.4352285 -0.3815492 0.33E-04 0.225 4
+Ef -76.4352285 -0.3815492 0.43E-05 0.227 5
+Ef -76.4352285 -0.3815492 0.10E-05 0.228 6
+Ef -76.4352285 -0.3815492 0.56E-06 0.229 7
+
+df ATOMIC COORDINATES (au) DERIVATIVES (au)
+df x y z x y z
+-----------------------------------------------------------------------------
+df O 7.549071 1.616211 -17.166150 -0.000391 -0.000856 -0.000213
+df H 9.320821 1.547987 -16.710212 -0.000041 -0.000186 -0.000081
+df H 7.135642 -0.125565 -17.538894 0.000432 0.001042 0.000295
+-----------------------------------------------------------------------------
+
+ Total E (au) Binding E (au) Convergence Time (m) Iter
+-----------------------------------------------------------------------------
+Ef -76.4352285 -0.3815492 0.232 8
+-----------------------------------------------------------------------------
+
+~~~~~~~~~~~~~~~~~~~~~ End Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~~
+
+
+ dipole moment vector (au): 0.45941 -0.61261 0.02806
+ dipole magnitude: 0.76625 au 1.9476 debye
+
+
+
+ vibrational frequencies, intensities
+ mode au_amu cm-1 km/mol
+ 1 -0.039528 -203.2 136.72
+ 2 -0.018568 -95.4 43.45
+ 3 -0.002045 -10.5 0.02
+ 4 0.003535 18.2 3.26
+ 5 0.009800 50.4 24.53
+ 6 0.043560 223.9 131.18
+ 7 0.316688 1627.9 70.26
+ 8 0.724276 3723.1 9.08
+ 9 0.749704 3853.8 42.69
+
+
+ Frequencies (cm-1) and normal modes
+ 1: -203.2 2: -95.4 3: -10.5 4: 18.2 5: 50.4 6: 223.9 7: 1627.9 8: 3723.1 9: 3853.8
+
+ O x 0.0024 -0.1624 0.2000 -0.1512 0.4085 0.0207 -0.0865 0.0902 -0.0886
+ y -0.0613 0.0588 0.3522 0.3483 -0.0058 0.0291 0.1153 -0.0573 -0.0998
+ z -0.0963 0.1333 0.2891 -0.3371 -0.2217 -0.0697 -0.0045 0.0141 -0.0392
+ H x -0.0189 -0.0060 0.0520 -0.0456 0.1110 -0.1268 0.0046 -0.4330 0.2427
+ y 0.1761 -0.2105 0.0938 0.0968 -0.1639 -0.1730 -0.3598 -0.0076 -0.0155
+ z 0.0813 -0.1374 0.0688 -0.0566 -0.1053 0.4641 -0.0525 -0.1163 0.0618
+ H x 0.0863 -0.3424 0.0538 -0.0413 -0.0969 -0.1073 0.3349 0.0811 0.1055
+ y -0.1394 0.0438 0.0849 0.0730 0.0198 0.0307 -0.0991 0.2393 0.4216
+ z 0.4496 0.2238 0.0779 -0.0229 0.0622 -0.0024 0.0708 0.0591 0.0940
+
+
+
+ *****************************************
+ Dipole derivatives wrt normal modes
+ mode dMu/dmode [a.u.]
+
+ 1: 0.0408 0.0439 0.3688
+ 2: -0.1689 -0.1252 0.0130
+ 3: 0.0028 0.0027 0.0010
+ 4: -0.0062 -0.0024 0.0573
+ 5: -0.1224 -0.0903 0.0435
+ 6: -0.1546 -0.1009 0.3160
+ 7: 0.1586 -0.2156 0.0086
+ 8: -0.0892 0.0305 -0.0195
+ 9: 0.1441 0.1385 0.0601
+ Zero point vibrational energy: 13.577542 kcal/mol
+
+
+
+________________________________________________________________
+
+
+ STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM
+
+ This Molecule has 3 Imaginary Frequencies
+ Zero point vibrational energy: 13.577 kcal/mol
+
+ Atom 1 Element O Has Mass 15.99940
+ Atom 2 Element H Has Mass 1.00790
+ Atom 3 Element H Has Mass 1.00790
+ Molecular Mass: 18.015200 amu
+ Principal axes and moments of inertia in atomic units:
+ 1 2 3
+ Eigenvalues -- 2.29442 4.17229 6.46671
+ X -0.75949 0.59981 -0.25181
+ Y -0.58156 -0.79949 -0.15031
+ Z -0.29148 0.03228 0.95603
+ Rotational Symmetry Number is 1
+ The Molecule is an Asymmetric Top
+ Symmetry Point Group c1
+
+ H,Trans: 0.889 kcal/mol
+ H,Rot : 0.889 kcal/mol
+ H,pV : 0.592 kcal/mol
+ H,Vib - ZPVE: 1.421 kcal/mol
+ S,Trans: 34.609 cal/mol.K
+ S,Rot : 11.902 cal/mol.K with Symmetry Number: 1
+ S,Vib : 13.561 cal/mol.K
+ C,Trans: 4.968 cal/mol.K
+ C,Rot : 2.981 cal/mol.K
+ C,Vib : 5.816 cal/mol.K
+ ===================================
+ H,Total - ZPVE: 3.791 kcal/mol
+ S,Total: 60.072 cal/mol.K
+ C,Total (p): 13.764 cal/mol.K
+ G,Total: -14.120 kcal/mol
+ ===================================
+ DFT atomic data not found.
+ No matching atomic binding energies in Thermo_Atom file
+ Skipping heat of formation calculation.
+
+________________________________________________________________
+
+
+
+ STANDARD THERMODYNAMIC QUANTITIES
+ computed from 25.00 to 1000.00 in steps of 25.00
+
+ T Entropy Heat_Capacity Enthalpy Free_Energy
+ (K) S (cal/mol.K) Cp H (kcal/mol) G
+
+ (ZPVE is included)
+
+________________________________________________________________
+
+ 1 25.00 29.243 10.795 13.812 13.081
+ 2 50.00 37.054 11.696 14.095 12.243
+ 3 75.00 41.908 12.269 14.395 11.252
+ 4 100.00 45.503 12.720 14.708 10.158
+ 5 125.00 48.377 13.036 15.030 8.983
+ 6 150.00 50.774 13.252 15.359 7.743
+ 7 175.00 52.829 13.401 15.692 6.447
+ 8 200.00 54.626 13.509 16.029 5.103
+ 9 225.00 56.222 13.590 16.367 3.717
+ 10 250.00 57.657 13.656 16.708 2.294
+ 11 275.00 58.962 13.714 17.050 0.836
+ 12 298.15 60.072 13.764 17.368 -0.542
+ 13 300.00 60.157 13.768 17.394 -0.654
+ 14 325.00 61.261 13.823 17.738 -2.171
+ 15 350.00 62.288 13.879 18.085 -3.716
+ 16 375.00 63.247 13.937 18.432 -5.285
+ 17 400.00 64.149 13.997 18.782 -6.878
+ 18 425.00 64.999 14.060 19.132 -8.492
+ 19 450.00 65.805 14.125 19.485 -10.127
+ 20 475.00 66.570 14.191 19.839 -11.782
+ 21 500.00 67.300 14.258 20.194 -13.456
+ 22 525.00 67.997 14.326 20.551 -15.147
+ 23 550.00 68.665 14.395 20.910 -16.855
+ 24 575.00 69.306 14.464 21.271 -18.580
+ 25 600.00 69.923 14.534 21.634 -20.320
+ 26 625.00 70.518 14.604 21.998 -22.076
+ 27 650.00 71.092 14.674 22.364 -23.846
+ 28 675.00 71.647 14.745 22.732 -25.630
+ 29 700.00 72.185 14.816 23.101 -27.428
+ 30 725.00 72.706 14.888 23.472 -29.239
+ 31 750.00 73.212 14.959 23.846 -31.063
+ 32 775.00 73.704 15.031 24.220 -32.900
+ 33 800.00 74.182 15.104 24.597 -34.749
+ 34 825.00 74.648 15.176 24.976 -36.609
+ 35 850.00 75.102 15.249 25.356 -38.481
+ 36 875.00 75.545 15.322 25.738 -40.364
+ 37 900.00 75.978 15.395 26.122 -42.258
+ 38 925.00 76.401 15.468 26.508 -44.163
+ 39 950.00 76.814 15.541 26.895 -46.078
+ 40 975.00 77.219 15.614 27.285 -48.003
+ 41 1000.00 77.615 15.687 27.676 -49.939
+
+________________________________________________________________
+
+
+
+Message: DMol3 job finished successfully
+
+ time all done 0.23m 13.90s
diff --git a/tests/data/parsers/fleur/enpara b/tests/data/parsers/fleur/enpara
new file mode 100644
index 0000000000000000000000000000000000000000..fe730148f7d72331c6207788efc839dd19bc893b
--- /dev/null
+++ b/tests/data/parsers/fleur/enpara
@@ -0,0 +1,4 @@
+ energy parameters for window 1 spin 1 mix= 1.000000
+ atom s p d f
+ --> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+ --> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
diff --git a/tests/data/parsers/fleur/inp b/tests/data/parsers/fleur/inp
new file mode 100644
index 0000000000000000000000000000000000000000..1f2e05294df64c277cc62844a02eabd70d4b79ba
--- /dev/null
+++ b/tests/data/parsers/fleur/inp
@@ -0,0 +1,43 @@
+strho=F,film=F,dos=F,isec1=99,ndir= 0,secvar=F
+alpha Si
+any any ,invs=F,zrfs=F,invs2=F,jspins=1,l_noco=F,l_J=F
+ 0.00000000 5.16735528 5.16735528
+ 5.16735528 0.00000000 5.16735528
+ 5.16735528 5.16735528 0.00000000 0.00000000 1.00000000
+pbe non-relativi
+igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
+
+ 2
+**********************************
+Si 14 4 8 711 2.150000 0.016000
+
+ 1,force =T,nlo= 0,llo=
+ 1.000000 1.000000 1.000000 8.000000
+**********************************
+Si 14 4 8 711 2.150000 0.016000
+
+ 1,force =T,nlo= 0,llo=
+ -0.125000 -0.130000 -0.135000 1.000000
+**********************************
+ 11.100000 9.300000
+vchk=F,cdinf=F,pot8=F,gw=0,numbands= 0
+lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=T
+ 6 6
+ 1 0
+ellow, elup, valence electrons:
+ -0.80000 1.00000 8.00000
+ 3.70000 =kmax
+gauss=F 0.00100tria=F
+ 0.000000 0.000000,l_soc=F,spav=F,off=F
+frcor=F,slice=F,ctail=T,disp=F,kcrel=0,u2f=F,f2u=F,bmt=F
+itmax=20,maxiter= 99,imix= 7,alpha= 0.05,spinf= 2.00
+swsp=F 0.00 0.00
+lflip=F 1 1
+vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
+
+iplot=F,score=F,plpot=F,band=F
+ 0 0.000000 0.000000,nnne= 0,pallst=F
+xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
+relax 111 111
+emin_dos= -0.50000,emax_dos= 0.50000,sig_dos= 0.01500
+nkpt= 783
diff --git a/tests/data/parsers/fleur/inp.xml b/tests/data/parsers/fleur/inp.xml
new file mode 100644
index 0000000000000000000000000000000000000000..38bc8bb779487d1859025a39ca484b9316260dad
--- /dev/null
+++ b/tests/data/parsers/fleur/inp.xml
@@ -0,0 +1,437 @@
+<?xml version="1.0" encoding="UTF-8" standalone="no"?>
+<fleurInput fleurInputVersion="0.27">
+ <comment>
+ alpha Si
+ </comment>
+ <calculationSetup>
+ <cutoffs Kmax="3.70000000" Gmax="11.10000000" GmaxXC="9.30000000" numbands="0"/>
+ <scfLoop itmax="20" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
+ <coreElectrons ctail="T" frcor="F" kcrel="0"/>
+ <magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
+ <soc theta=".00000000" phi=".00000000" l_soc="F" spav="F" off="F" soc66="T"/>
+ <nocoParams l_ss="F" l_mperp="F" l_constr="F" l_disp="F" sso_opt="FFF" mix_b=".00000000" thetaJ=".00000000" nsh="0">
+ <qss>.000000000000000 .000000000000000 .000000000000000</qss>
+ </nocoParams>
+ <expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
+ <geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
+ <bzIntegration valenceElectrons="8.00000000" mode="hist" fermiSmearingEnergy=".00100000">
+ <kPointList posScale="18.00000000" weightScale="729.00000000" count="365">
+ <kPoint weight=" 2.000000"> 8.000000 8.000000 8.000000</kPoint>
+ <kPoint weight=" 2.000000"> 6.000000 8.000000 8.000000</kPoint>
+ <kPoint weight=" 2.000000"> 4.000000 8.000000 8.000000</kPoint>
+ <kPoint weight=" 2.000000"> 2.000000 8.000000 8.000000</kPoint>
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+ <plotting iplot="F" score="F" plplot="F"/>
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+ <specialOutput form66="F" eonly="F" bmt="F"/>
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diff --git a/tests/data/parsers/fleur/kpts b/tests/data/parsers/fleur/kpts
new file mode 100644
index 0000000000000000000000000000000000000000..454090f4fbd204a7815f9f10f345dd2b086c8851
--- /dev/null
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+ -6.00000 2.00000 0.00000 2.00000
+ -8.00000 2.00000 0.00000 2.00000
+ -8.00000 0.00000 0.00000 2.00000
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diff --git a/tests/data/parsers/fleur/out b/tests/data/parsers/fleur/out
new file mode 100644
index 0000000000000000000000000000000000000000..cd28e5b660ba8519c8928052a103beacbbbcbd79
--- /dev/null
+++ b/tests/data/parsers/fleur/out
@@ -0,0 +1,56598 @@
+ This output is generated by fleur.26b * *
+ * \:/ *
+ * | *
+ * *
+
+ No system architecture specified in Makefile
+You compiled for GEN with DOUBLE precision,
+for systems without INVERSION and without SOC.
+ Additional flags are: CPP_MPI
+ Your parameters:
+ No fl7para-file found,
+ invoking dimen7...
+ -------- dump of inp-file ------------
+strho=F,film=F,dos=F,isec1=99,ndir= 0,secvar=F
+alpha Si
+any any ,invs=F,zrfs=F,invs2=F,jspins=1,l_noco=F,l_J=F
+ 0.00000000 5.16735528 5.16735528
+ 5.16735528 0.00000000 5.16735528
+ 5.16735528 5.16735528 0.00000000 0.00000000 1.00000000
+pbe non-relativi
+igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
+
+ 2
+**********************************
+Si 14 4 8 711 2.150000 0.016000
+
+ 1,force =T,nlo= 0,llo=
+ 1.000000 1.000000 1.000000 8.000000
+**********************************
+Si 14 4 8 711 2.150000 0.016000
+
+ 1,force =T,nlo= 0,llo=
+ -0.125000 -0.130000 -0.135000 1.000000
+**********************************
+ 11.100000 9.300000
+vchk=F,cdinf=F,pot8=F,gw=0,numbands= 0
+lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=T
+ 6 6
+ 1 0
+Window # 1
+ -0.80000 1.00000 8.00000
+ 3.70000 =kmax
+gauss=F 0.00100tria=F
+ 0.000000 0.000000,l_soc=F,spav=F,off=F
+frcor=F,slice=F,ctail=T,disp=F,kcrel=0,u2f=F,f2u=F,bmt=F
+itmax=20,maxiter= 99,imix= 7,alpha= 0.05,spinf= 2.00
+swsp=F 0.00 0.00
+lflip=F 1 1
+vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
+
+iplot=F,score=F,plpot=F,band=F
+ 0 0.000000 0.000000,nnne= 0,pallst=F
+xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
+relax 111 111
+emin_dos= -0.50000,emax_dos= 0.50000,sig_dos= 0.01500
+
+ 1 : E
+ 1 0 0 0.0
+ 0 1 0 0.0
+ 0 0 1 0.0
+
+
+ Local symmetries:
+ -----------------
+ symmetry kinds = 1
+
+ symmetry 1: 1 operations in local point group
+ atoms:
+ 1
+ 2
+ gmax= 11.100000
+ n3d= 6375
+ n2d= 2
+ k1d= 12
+ k2d= 12
+ k3d= 12
+
+ minimum: kxc1d,kxc2d,kxc3d 24 24 24
+ ifft235: kxc1d,kxc2d,kxc3d 24 24 24
+ -----------fl7para file starts here-----------
+ Symmetry elements and FFT parameters
+ parameter (nop = 1,k1d= 12,k2d= 12,k3d= 12,n3d= 6375,n2d= 2)
+ FFT-parameters for charge density
+ parameter (kq1d= 18,kq2d= 18,kq3d= 18)
+ FFT-parameters for XC-potential
+ parameter (kxc1d= 24,kxc2d= 24,kxc3d= 24)
+ (Inequivalent) atoms and radial mesh
+ parameter (ntypd= 2,natd= 2,jmtd= 711)
+ Different lattice harmonics components
+ parameter (ntypsd= 1,nlhd= 80,memd= 2)
+ L-cutoff of potential, charge & wf
+ parameter (lmaxd= 8)
+ Number of spins and vacua
+ parameter (jspd=1,nvacd=2)
+ Vacuum layers for G=0 and G=/=0
+ parameter (nmzd=250,nmzxyd=100)
+ 3 & 2D planewaves, windows, k-points
+ parameter (nvd= 259,nv2d= 44,nwdd=1,nkptd= 365)
+ Number of (occupied) bands
+ parameter (nobd= 8,neigd= 8)
+ Nuclear mesh and core levels
+ parameter (msh= 857,nstd=30)
+ Max. l-value for pseudocharge exp.
+ parameter (ncvd= 17)
+ Layers for vacuum DOS
+ parameter(layerd= 1)
+ Local Orbital Parameters
+ parameter (nlod= 2,llod= 0)
+ One-dimensional parameters
+ parameter (vM= 0,MM= 0,m_cyl= 0,chi= 0,rot= 0,nop= 1,n2d= 2,d1=F)
+ -----------fl7para file ends here-----------
+1 f l a p w version fleur.26b
+
+
+
+
+ alpha Si
+
+
+ lattice=any
+ name of space group=any
+ inversion symmetry= F
+ z-reflection symmetry=F
+ vacuum-inversion symm=F
+ jspins=1
+ unit cell scaled by 1.000000
+ the vacuum begins at z= 0.000000
+ dtilda/2= 0.000000
+
+
+ bravais matrices of real and reciprocal lattices
+
+ 0.000000 5.167355 5.167355 -0.607969 0.607969 0.607969
+ 5.167355 0.000000 5.167355 0.607969 -0.607969 0.607969
+ 5.167355 5.167355 0.000000 0.607969 0.607969 -0.607969
+
+ the volume of the unit cell omega-tilda= 275.952900
+ the volume of the unit cell omega= 275.952900
+ the area of the two-dimensional unit cell= 1.000000
+ exchange-correlation: pbe non-relativi correction
+igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
+
+
+Si 14 4 8 711 2.150000 0.016000
+ 0.125000 0.125000 0.125000 1.000000
+Si 14 4 8 711 2.150000 0.016000
+ -0.125000 -0.130000 -0.135000 1.000000
+ ----------------------------------------------------
+ Suggested values for input:
+
+Atom Z lmax jri rmt dx
+Si 14 8 711 2.152824 0.016164
+Si 14 8 711 2.152824 0.016164
+k_max = 3.71605
+G_max =11.14815
+ ----------------------------------------------------
+ volume of interstitial region= 192.693364
+
+
+ number of atom types= 2
+ total number of atoms= 2
+
+ no. type int.-coord. cart.coord. rmt jri dx lmax
+
+ 1 Si 1 0.12 0.12 0.12 1.291839 1.291839 1.291839 2.150000 711 0.0160 8
+ 2 Si 2 -0.12 -0.13 -0.14 -1.369349 -1.343512 -1.317676 2.150000 711 0.0160 8
+
+
+
+ input of parameters for eigenvalues:
+ eigenvectors are not printed
+ formatted eigenvector file = F
+ calculate Pulay-forces = F
+ eigenvalues only = F
+ number of energy windows = 1
+ energy parameter mode: absolute
+
+
+ max. l value in wavefunctions for atom type(s) 1 to 2: 6 6
+
+
+ energy window 1 of 1 from -0.800 to 1.000 hartrees; nr. of electrons= 8.0
+
+ wavefunction cutoff (relative) = 3.70000
+ (absolute) = 3.70000
+
+ gauss-integration is used = F
+ gaussian half width = 0.00100
+
+ number of valence electrons= 8.00000
+ temperature broadening = 0.00100
+ itmax= 20 broy_sv= 99 imix= 7
+ alpha= 5.000000000000000E-002 spinf= 2.00000000000000
+swsp = F
+ 0.00 0.00
+
+ 1 : E
+ 1 0 0 0.0
+ 0 1 0 0.0
+ 0 0 1 0.0
+
+
+ Local symmetries:
+ -----------------
+ symmetry kinds = 1
+
+ symmetry 1: 1 operations in local point group
+ atoms:
+ 1
+ 2
+
+ --- Local symmetry 1: 81 lattice harmonics ------------------------------
+
+ lattice harmonic 1: l= 0, 1 members:
+ 0 1.00000000 0.00000000
+
+ lattice harmonic 2: l= 1, 1 members:
+ 0 1.00000000 0.00000000
+
+ lattice harmonic 3: l= 1, 2 members:
+ 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000
+
+ lattice harmonic 4: l= 1, 2 members:
+ 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678
+
+ lattice harmonic 5: l= 2, 1 members:
+ 0 1.00000000 0.00000000
+
+ lattice harmonic 6: l= 2, 2 members:
+ 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000
+
+ lattice harmonic 7: l= 2, 2 members:
+ 2 0.70710678 0.00000000 -2 0.70710678 0.00000000
+
+ lattice harmonic 8: l= 2, 2 members:
+ 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678
+
+ lattice harmonic 9: l= 2, 2 members:
+ 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678
+
+ lattice harmonic 10: l= 3, 1 members:
+ 0 1.00000000 0.00000000
+
+ lattice harmonic 11: l= 3, 2 members:
+ 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000
+
+ lattice harmonic 12: l= 3, 2 members:
+ 2 0.70710678 0.00000000 -2 0.70710678 0.00000000
+
+ lattice harmonic 13: l= 3, 2 members:
+ 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000
+
+ lattice harmonic 14: l= 3, 2 members:
+ 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678
+
+ lattice harmonic 15: l= 3, 2 members:
+ 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678
+
+ lattice harmonic 16: l= 3, 2 members:
+ 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678
+
+ lattice harmonic 17: l= 4, 1 members:
+ 0 1.00000000 0.00000000
+
+ lattice harmonic 18: l= 4, 2 members:
+ 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000
+
+ lattice harmonic 19: l= 4, 2 members:
+ 2 0.70710678 0.00000000 -2 0.70710678 0.00000000
+
+ lattice harmonic 20: l= 4, 2 members:
+ 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000
+
+ lattice harmonic 21: l= 4, 2 members:
+ 4 0.70710678 0.00000000 -4 0.70710678 0.00000000
+
+ lattice harmonic 22: l= 4, 2 members:
+ 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678
+
+ lattice harmonic 23: l= 4, 2 members:
+ 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678
+
+ lattice harmonic 24: l= 4, 2 members:
+ 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678
+
+ lattice harmonic 25: l= 4, 2 members:
+ 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678
+
+ lattice harmonic 26: l= 5, 1 members:
+ 0 1.00000000 0.00000000
+
+ lattice harmonic 27: l= 5, 2 members:
+ 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000
+
+ lattice harmonic 28: l= 5, 2 members:
+ 2 0.70710678 0.00000000 -2 0.70710678 0.00000000
+
+ lattice harmonic 29: l= 5, 2 members:
+ 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000
+
+ lattice harmonic 30: l= 5, 2 members:
+ 4 0.70710678 0.00000000 -4 0.70710678 0.00000000
+
+ lattice harmonic 31: l= 5, 2 members:
+ 5 0.70710678 0.00000000 -5 -0.70710678 0.00000000
+
+ lattice harmonic 32: l= 5, 2 members:
+ 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678
+
+ lattice harmonic 33: l= 5, 2 members:
+ 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678
+
+ lattice harmonic 34: l= 5, 2 members:
+ 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678
+
+ lattice harmonic 35: l= 5, 2 members:
+ 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678
+
+ lattice harmonic 36: l= 5, 2 members:
+ 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678
+
+ lattice harmonic 37: l= 6, 1 members:
+ 0 1.00000000 0.00000000
+
+ lattice harmonic 38: l= 6, 2 members:
+ 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000
+
+ lattice harmonic 39: l= 6, 2 members:
+ 2 0.70710678 0.00000000 -2 0.70710678 0.00000000
+
+ lattice harmonic 40: l= 6, 2 members:
+ 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000
+
+ lattice harmonic 41: l= 6, 2 members:
+ 4 0.70710678 0.00000000 -4 0.70710678 0.00000000
+
+ lattice harmonic 42: l= 6, 2 members:
+ 5 0.70710678 0.00000000 -5 -0.70710678 0.00000000
+
+ lattice harmonic 43: l= 6, 2 members:
+ 6 0.70710678 0.00000000 -6 0.70710678 0.00000000
+
+ lattice harmonic 44: l= 6, 2 members:
+ 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678
+
+ lattice harmonic 45: l= 6, 2 members:
+ 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678
+
+ lattice harmonic 46: l= 6, 2 members:
+ 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678
+
+ lattice harmonic 47: l= 6, 2 members:
+ 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678
+
+ lattice harmonic 48: l= 6, 2 members:
+ 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678
+
+ lattice harmonic 49: l= 6, 2 members:
+ 6 0.00000000 -0.70710678 -6 0.00000000 0.70710678
+
+ lattice harmonic 50: l= 7, 1 members:
+ 0 1.00000000 0.00000000
+
+ lattice harmonic 51: l= 7, 2 members:
+ 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000
+
+ lattice harmonic 52: l= 7, 2 members:
+ 2 0.70710678 0.00000000 -2 0.70710678 0.00000000
+
+ lattice harmonic 53: l= 7, 2 members:
+ 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000
+
+ lattice harmonic 54: l= 7, 2 members:
+ 4 0.70710678 0.00000000 -4 0.70710678 0.00000000
+
+ lattice harmonic 55: l= 7, 2 members:
+ 5 0.70710678 0.00000000 -5 -0.70710678 0.00000000
+
+ lattice harmonic 56: l= 7, 2 members:
+ 6 0.70710678 0.00000000 -6 0.70710678 0.00000000
+
+ lattice harmonic 57: l= 7, 2 members:
+ 7 0.70710678 0.00000000 -7 -0.70710678 0.00000000
+
+ lattice harmonic 58: l= 7, 2 members:
+ 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678
+
+ lattice harmonic 59: l= 7, 2 members:
+ 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678
+
+ lattice harmonic 60: l= 7, 2 members:
+ 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678
+
+ lattice harmonic 61: l= 7, 2 members:
+ 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678
+
+ lattice harmonic 62: l= 7, 2 members:
+ 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678
+
+ lattice harmonic 63: l= 7, 2 members:
+ 6 0.00000000 -0.70710678 -6 0.00000000 0.70710678
+
+ lattice harmonic 64: l= 7, 2 members:
+ 7 0.00000000 -0.70710678 -7 0.00000000 -0.70710678
+
+ lattice harmonic 65: l= 8, 1 members:
+ 0 1.00000000 0.00000000
+
+ lattice harmonic 66: l= 8, 2 members:
+ 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000
+
+ lattice harmonic 67: l= 8, 2 members:
+ 2 0.70710678 0.00000000 -2 0.70710678 0.00000000
+
+ lattice harmonic 68: l= 8, 2 members:
+ 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000
+
+ lattice harmonic 69: l= 8, 2 members:
+ 4 0.70710678 0.00000000 -4 0.70710678 0.00000000
+
+ lattice harmonic 70: l= 8, 2 members:
+ 5 0.70710678 0.00000000 -5 -0.70710678 0.00000000
+
+ lattice harmonic 71: l= 8, 2 members:
+ 6 0.70710678 0.00000000 -6 0.70710678 0.00000000
+
+ lattice harmonic 72: l= 8, 2 members:
+ 7 0.70710678 0.00000000 -7 -0.70710678 0.00000000
+
+ lattice harmonic 73: l= 8, 2 members:
+ 8 0.70710678 0.00000000 -8 0.70710678 0.00000000
+
+ lattice harmonic 74: l= 8, 2 members:
+ 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678
+
+ lattice harmonic 75: l= 8, 2 members:
+ 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678
+
+ lattice harmonic 76: l= 8, 2 members:
+ 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678
+
+ lattice harmonic 77: l= 8, 2 members:
+ 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678
+
+ lattice harmonic 78: l= 8, 2 members:
+ 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678
+
+ lattice harmonic 79: l= 8, 2 members:
+ 6 0.00000000 -0.70710678 -6 0.00000000 0.70710678
+
+ lattice harmonic 80: l= 8, 2 members:
+ 7 0.00000000 -0.70710678 -7 0.00000000 -0.70710678
+
+ lattice harmonic 81: l= 8, 2 members:
+ 8 0.00000000 -0.70710678 -8 0.00000000 0.70710678
+
+
+ group operations on equivalent atoms:
+ atom 1 can be mapped into atom 1 through group operation 1
+ atom 2 can be mapped into atom 2 through group operation 1
+
+
+ multiplication table
+
+
+ 1
+
+
+ inverse operations
+
+
+ 1 1
+
+
+
+ s t a r l i s t
+
+ gmax= 11.077725
+ nq3= 6375
+ izmin= 1
+ izmax=32767
+ nk1= 25
+ nk2= 25
+ nk3= 25
+
+ mx1,mx2,mx3= 12 12 12
+ kimax2,kimax= 0 6374, (start from 0)
+
+ no. kv3 sk3 nstr
+
+ 1 0 0 0 0.000000 1
+ 2 -1 -1 -1 1.053033 1
+ 3 0 0 -1 1.053033 1
+ 4 0 -1 0 1.053033 1
+ 5 -1 0 0 1.053033 1
+ 6 1 0 0 1.053033 1
+ 7 0 1 0 1.053033 1
+ 8 0 0 1 1.053033 1
+ 9 1 1 1 1.053033 1
+ 10 0 -1 -1 1.215938 1
+ 40 2 1 0 2.016406 1
+ 70 1 0 -2 2.650076 1
+ 100 2 1 -1 2.718921 1
+ 130 -2 1 1 2.978428 1
+ 160 2 -1 2 3.159100 1
+ 190 -3 -4 -2 3.596794 1
+ 220 1 4 2 3.596794 1
+ 250 4 1 1 3.647815 1
+ 280 -1 2 3 3.845135 1
+ 310 0 -2 -4 4.032811 1
+ 340 -3 -3 -5 4.341768 1
+ 370 0 -3 2 4.341768 1
+ 400 3 -2 1 4.384128 1
+ 430 -5 -2 -1 4.549625 1
+ 460 -4 -4 -5 4.669900 1
+ 490 4 0 -1 4.669900 1
+ 520 -1 0 4 4.669900 1
+ 550 5 2 0 4.976442 1
+ 580 -5 0 -1 5.013442 1
+ 610 -3 -3 -6 5.158789 1
+ 640 3 6 3 5.158789 1
+ 670 -4 2 -1 5.265167 1
+ 700 4 3 6 5.265167 1
+ 730 2 -2 -4 5.437841 1
+ 760 -4 0 -5 5.538863 1
+ 790 2 -4 1 5.538863 1
+ 820 5 4 6 5.538863 1
+ 850 3 -3 2 5.572129 1
+ 880 1 -5 0 5.703256 1
+ 910 -5 -6 -2 5.799656 1
+ 940 1 4 6 5.799656 1
+ 970 -6 -5 -6 6.049217 1
+ 1000 4 -3 0 6.049217 1
+ 1030 0 1 6 6.049217 1
+ 1060 1 -3 4 6.079692 1
+ 1090 4 -1 -3 6.200093 1
+ 1120 -1 -3 4 6.200093 1
+ 1150 2 -2 -5 6.288882 1
+ 1180 4 -3 2 6.288882 1
+ 1210 3 5 7 6.288882 1
+ 1240 6 2 6 6.318201 1
+ 1270 7 3 1 6.519743 1
+ 1300 1 -1 -6 6.548028 1
+ 1330 -6 -1 1 6.548028 1
+ 1360 5 2 7 6.548028 1
+ 1390 7 4 1 6.659968 1
+ 1420 1 0 -6 6.742704 1
+ 1450 0 -1 6 6.742704 1
+ 1480 -6 -2 -7 6.958525 1
+ 1510 -4 -8 -3 6.958525 1
+ 1540 7 5 1 6.958525 1
+ 1570 7 1 5 6.958525 1
+ 1600 3 0 -5 6.985034 1
+ 1630 0 -3 5 6.985034 1
+ 1660 -7 0 -1 7.090078 1
+ 1690 -2 -3 -8 7.167851 1
+ 1720 -6 2 -1 7.167851 1
+ 1750 8 5 6 7.167851 1
+ 1780 -6 2 -2 7.193588 1
+ 1810 -6 -8 -6 7.295630 1
+ 1840 -6 -3 -8 7.371234 1
+ 1870 8 5 2 7.371234 1
+ 1900 1 -6 -5 7.396264 1
+ 1930 -7 -8 -5 7.495547 1
+ 1960 -5 -5 2 7.495547 1
+ 1990 -6 -7 -8 7.569155 1
+ 2020 -7 1 -3 7.569155 1
+ 2050 1 -6 2 7.569155 1
+ 2080 1 2 8 7.569155 1
+ 2110 -5 -5 -9 7.762031 1
+ 2140 -5 -1 -8 7.785804 1
+ 2170 -5 -8 -1 7.785804 1
+ 2200 -5 -1 4 7.785804 1
+ 2230 -5 -6 -9 7.880181 1
+ 2260 9 4 3 7.880181 1
+ 2290 -7 -1 -7 7.950228 1
+ 2320 -8 0 -3 7.950228 1
+ 2350 -2 -6 3 7.950228 1
+ 2380 9 6 6 7.950228 1
+ 2410 8 2 0 7.973441 1
+ 2440 0 8 4 8.065622 1
+ 2470 -8 -1 -6 8.134073 1
+ 2500 -8 0 -1 8.134073 1
+ 2530 9 2 4 8.134073 1
+ 2560 8 7 8 8.134073 1
+ 2590 -6 3 -3 8.156762 1
+ 2620 -1 -3 6 8.156762 1
+ 2650 -7 -9 -4 8.246895 1
+ 2680 9 4 7 8.246895 1
+ 2710 -7 2 0 8.313853 1
+ 2740 0 0 8 8.424268 1
+ 2770 -7 -9 -3 8.489827 1
+ 2800 -1 8 2 8.489827 1
+ 2830 3 1 9 8.489827 1
+ 2860 -4 -9 -1 8.511568 1
+ 2890 8 5 9 8.511568 1
+ 2920 -1 7 -2 8.597982 1
+ 2950 1 9 2 8.597982 1
+ 2980 -4 -8 -9 8.662227 1
+ 3010 -8 1 -4 8.662227 1
+ 3040 -1 8 4 8.662227 1
+ 3070 6 5 10 8.662227 1
+ 3100 -6 -6 2 8.683536 1
+ 3130 4 -6 -2 8.768256 1
+ 3160 4 1 -6 8.831262 1
+ 3190 -1 -7 3 8.831262 1
+ 3220 -2 -7 -9 8.852165 1
+ 3250 7 5 -2 8.852165 1
+ 3280 2 9 7 8.852165 1
+ 3310 -5 3 -6 8.935285 1
+ 3340 -5 -8 1 8.935285 1
+ 3370 5 -1 8 8.935285 1
+ 3400 2 2 -7 8.997122 1
+ 3430 -9 -4 0 8.997122 1
+ 3460 10 3 6 8.997122 1
+ 3490 4 2 -6 9.099249 1
+ 3520 2 -2 8 9.099249 1
+ 3550 0 -8 -7 9.159979 1
+ 3580 -8 -8 -1 9.159979 1
+ 3610 -2 8 3 9.159979 1
+ 3640 3 2 10 9.159979 1
+ 3670 -9 -5 0 9.180133 1
+ 3700 -10 -3 -7 9.260310 1
+ 3730 -9 -1 -7 9.319991 1
+ 3760 6 -1 8 9.319991 1
+ 3790 -8 2 -4 9.339799 1
+ 3820 10 8 4 9.339799 1
+ 3850 0 -6 -9 9.477301 1
+ 3880 -4 6 -3 9.477301 1
+ 3910 -6 3 4 9.477301 1
+ 3940 9 6 10 9.477301 1
+ 3970 1 -9 -2 9.496782 1
+ 4000 11 5 6 9.496782 1
+ 4030 4 -1 -7 9.574308 1
+ 4060 -7 4 -1 9.574308 1
+ 4090 9 10 5 9.574308 1
+ 4120 -3 -8 -10 9.632043 1
+ 4150 -4 -11 -6 9.632043 1
+ 4180 8 -1 -2 9.632043 1
+ 4210 7 -4 2 9.632043 1
+ 4240 11 4 6 9.632043 1
+ 4270 2 7 10 9.632043 1
+ 4300 3 -2 -8 9.784338 1
+ 4330 -6 -10 -1 9.784338 1
+ 4360 -5 -2 6 9.784338 1
+ 4390 -7 -11 -8 9.803208 1
+ 4420 -7 4 -3 9.803208 1
+ 4450 3 11 4 9.803208 1
+ 4480 -8 -5 -11 9.878330 1
+ 4510 -11 -6 -3 9.878330 1
+ 4540 -5 6 3 9.878330 1
+ 4570 6 3 11 9.878330 1
+ 4600 -3 8 0 9.934298 1
+ 4630 -10 0 -4 9.952884 1
+ 4660 -8 -10 -2 10.026884 1
+ 4690 8 2 10 10.026884 1
+ 4720 -4 4 -7 10.082028 1
+ 4750 -4 7 -2 10.082028 1
+ 4780 -5 -5 5 10.082028 1
+ 4810 3 7 11 10.082028 1
+ 4840 5 3 -6 10.100342 1
+ 4870 -6 -7 3 10.100342 1
+ 4900 3 10 9 10.100342 1
+ 4930 2 -9 -1 10.173270 1
+ 4960 -9 -5 -11 10.227624 1
+ 4990 -10 0 -1 10.227624 1
+ 5020 10 10 9 10.227624 1
+ 5050 6 10 0 10.317579 1
+ 5080 0 -9 -8 10.371177 1
+ 5110 -8 -9 0 10.371177 1
+ 5140 1 -5 7 10.371177 1
+ 5170 -7 -12 -7 10.388982 1
+ 5200 12 7 7 10.388982 1
+ 5230 -2 -11 -7 10.459897 1
+ 5260 -7 -11 -2 10.459897 1
+ 5290 1 11 4 10.459897 1
+ 5320 4 1 11 10.459897 1
+ 5350 1 -2 -10 10.512770 1
+ 5380 5 4 -6 10.512770 1
+ 5410 -5 -11 -1 10.512770 1
+ 5440 3 11 1 10.512770 1
+ 5470 -4 -5 6 10.512770 1
+ 5500 8 1 10 10.512770 1
+ 5530 4 -2 -8 10.530335 1
+ 5560 -2 -6 6 10.530335 1
+ 5590 -8 4 0 10.600305 1
+ 5620 -7 3 -7 10.652480 1
+ 5650 -3 -7 5 10.652480 1
+ 5680 -6 -1 -11 10.669815 1
+ 5710 -6 -11 -1 10.669815 1
+ 5740 6 -5 5 10.669815 1
+ 5770 -7 -9 -12 10.738876 1
+ 5800 12 5 3 10.738876 1
+ 5830 -8 -12 -9 10.790382 1
+ 5860 -3 6 -6 10.790382 1
+ 5890 4 -8 1 10.790382 1
+ 5920 -6 -3 6 10.790382 1
+ 5950 8 2 11 10.790382 1
+ 5980 4 -4 8 10.875683 1
+ 6010 1 -10 -6 10.926544 1
+ 6040 -10 -6 1 10.926544 1
+ 6070 4 11 10 10.926544 1
+ 6100 -4 3 -9 10.943445 1
+ 6130 3 -9 0 10.943445 1
+ 6160 -5 4 7 10.943445 1
+ 6190 -1 -10 -9 11.010790 1
+ 6220 9 -1 8 11.010790 1
+ 6250 -2 -12 -5 11.061029 1
+ 6280 -7 5 3 11.061029 1
+ 6310 -12 -8 -10 11.077725 1
+ 6340 10 8 0 11.077725 1
+ 6370 2 10 10 11.077725 1
+ 6375 8 10 12 11.077725 1
+READING enpara for spin: 1 window: 1
+
+ energy parameters:
+ s p d higher l - - -
+ --> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+ --> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+Spin: 1 -- 0eigenvalues
+will be skipped for energyparameter computation
+
+ number of k-points for this window = 365
+ coordinates weights
+ 0.44444 0.44444 0.44444 0.00274
+ 0.33333 0.44444 0.44444 0.00274
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+ 0.00000 0.11111 0.00000 0.00274
+ -0.11111 0.11111 0.00000 0.00274
+ -0.22222 0.11111 0.00000 0.00274
+ -0.33333 0.11111 0.00000 0.00274
+ -0.44444 0.11111 0.00000 0.00274
+ -0.44444 0.00000 0.00000 0.00274
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+ -0.11111 0.00000 0.00000 0.00274
+ 0.00000 0.00000 0.00000 0.00137
+ gmaxxc should be: 2*kmax <= gmaxxc <= gmax
+ gmaxxc = 9.300000
+
+
+ convergence parameters for the pseudocharge density expansion
+ atom parameter max. l to include
+
+ 1 17 16
+ 2 17 16
+ max values allowed: ncvd= 17, l= 16
+
+ neq= 1 ncore= 10.0000000000000
+ neq= 1 ncore= 20.0000000000000
+ zelec= 8.00000000000000
+
+
+ parameters for external electric field:
+ total electronic charge = 28.00000
+ total nuclear charge = 28.00000
+
+ it= 1
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.776903
+ mt charge= 12.111548 12.111548
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.776903
+ mt charge= 12.111548 12.111548
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+ p o t e n t i a l g e n e r a t o r
+
+
+ multipole moments for atom type= 1
+
+ l m original plane wave
+ 0 0 -0.53272E+00 0.00000E+00 0.75385E+00 0.65533E-17
+ 1 0 0.10985E-02 0.00000E+00 0.10985E-02 -0.73750E-17
+ 1 1 -0.30844E-02 0.19811E-02 -0.30844E-02 0.19811E-02
+ 1 -1 0.30844E-02 0.19811E-02 0.30844E-02 0.19811E-02
+ 1 1 -0.30844E-02 0.19811E-02 -0.30844E-02 0.19811E-02
+ 1 -1 0.30844E-02 0.19811E-02 0.30844E-02 0.19811E-02
+ 2 0 0.19428E-03 0.00000E+00 0.19428E-03 -0.26248E-17
+ 2 1 0.51602E-02 -0.78324E-02 0.51602E-02 -0.78324E-02
+ 2 -1 -0.51602E-02 -0.78324E-02 -0.51602E-02 -0.78324E-02
+ 2 2 -0.10797E-03 0.24130E-02 -0.10797E-03 0.24130E-02
+ 2 -2 -0.10797E-03 -0.24130E-02 -0.10797E-03 -0.24130E-02
+ 2 1 0.51602E-02 -0.78324E-02 0.51602E-02 -0.78324E-02
+ 2 -1 -0.51602E-02 -0.78324E-02 -0.51602E-02 -0.78324E-02
+ 2 2 -0.10797E-03 0.24130E-02 -0.10797E-03 0.24130E-02
+ 2 -2 -0.10797E-03 -0.24130E-02 -0.10797E-03 -0.24130E-02
+ 3 0 -0.30294E-02 0.00000E+00 -0.30294E-02 0.52307E-17
+ 3 1 -0.40127E-02 0.26766E-02 -0.40127E-02 0.26766E-02
+ 3 -1 0.40127E-02 0.26766E-02 0.40127E-02 0.26766E-02
+ 3 2 -0.40188E-05 0.13447E+00 -0.40188E-05 0.13447E+00
+ 3 -2 -0.40188E-05 -0.13447E+00 -0.40188E-05 -0.13447E+00
+ 3 3 0.51678E-02 0.34333E-02 0.51678E-02 0.34333E-02
+ 3 -3 -0.51678E-02 0.34333E-02 -0.51678E-02 0.34333E-02
+ 3 1 -0.40127E-02 0.26766E-02 -0.40127E-02 0.26766E-02
+ 3 -1 0.40127E-02 0.26766E-02 0.40127E-02 0.26766E-02
+ 3 2 -0.40188E-05 0.13447E+00 -0.40188E-05 0.13447E+00
+ 3 -2 -0.40188E-05 -0.13447E+00 -0.40188E-05 -0.13447E+00
+ 3 3 0.51678E-02 0.34333E-02 0.51678E-02 0.34333E-02
+ 3 -3 -0.51678E-02 0.34333E-02 -0.51678E-02 0.34333E-02
+ 4 0 -0.10079E+00 0.00000E+00 -0.10079E+00 -0.27133E-17
+ 4 1 -0.20249E-03 0.38368E-03 -0.20249E-03 0.38368E-03
+ 4 -1 0.20249E-03 0.38368E-03 0.20249E-03 0.38368E-03
+ 4 2 -0.15636E-03 -0.64203E-04 -0.15636E-03 -0.64203E-04
+ 4 -2 -0.15636E-03 0.64203E-04 -0.15636E-03 0.64203E-04
+ 4 3 -0.57586E-03 -0.10378E-02 -0.57586E-03 -0.10378E-02
+ 4 -3 0.57586E-03 -0.10378E-02 0.57586E-03 -0.10378E-02
+ 4 4 -0.59977E-01 -0.43504E-05 -0.59977E-01 -0.43504E-05
+ 4 -4 -0.59977E-01 0.43504E-05 -0.59977E-01 0.43504E-05
+ 4 1 -0.20249E-03 0.38368E-03 -0.20249E-03 0.38368E-03
+ 4 -1 0.20249E-03 0.38368E-03 0.20249E-03 0.38368E-03
+ 4 2 -0.15636E-03 -0.64203E-04 -0.15636E-03 -0.64203E-04
+ 4 -2 -0.15636E-03 0.64203E-04 -0.15636E-03 0.64203E-04
+ 4 3 -0.57586E-03 -0.10378E-02 -0.57586E-03 -0.10378E-02
+ 4 -3 0.57586E-03 -0.10378E-02 0.57586E-03 -0.10378E-02
+ 4 4 -0.59977E-01 -0.43504E-05 -0.59977E-01 -0.43504E-05
+ 4 -4 -0.59977E-01 0.43504E-05 -0.59977E-01 0.43504E-05
+ 5 0 0.22110E-02 0.00000E+00 0.22110E-02 0.33610E-17
+ 5 1 0.25698E-02 -0.16215E-02 0.25698E-02 -0.16215E-02
+ 5 -1 -0.25698E-02 -0.16215E-02 -0.25698E-02 -0.16215E-02
+ 5 2 0.24220E-05 0.27573E-03 0.24220E-05 0.27573E-03
+ 5 -2 0.24220E-05 -0.27573E-03 0.24220E-05 -0.27573E-03
+ 5 3 0.82737E-02 0.54839E-02 0.82737E-02 0.54839E-02
+ 5 -3 -0.82737E-02 0.54839E-02 -0.82737E-02 0.54839E-02
+ 5 4 -0.23203E-02 -0.21677E-03 -0.23203E-02 -0.21677E-03
+ 5 -4 -0.23203E-02 0.21677E-03 -0.23203E-02 0.21677E-03
+ 5 5 -0.12119E-02 0.87587E-03 -0.12119E-02 0.87587E-03
+ 5 -5 0.12119E-02 0.87587E-03 0.12119E-02 0.87587E-03
+ 5 1 0.25698E-02 -0.16215E-02 0.25698E-02 -0.16215E-02
+ 5 -1 -0.25698E-02 -0.16215E-02 -0.25698E-02 -0.16215E-02
+ 5 2 0.24220E-05 0.27573E-03 0.24220E-05 0.27573E-03
+ 5 -2 0.24220E-05 -0.27573E-03 0.24220E-05 -0.27573E-03
+ 5 3 0.82737E-02 0.54839E-02 0.82737E-02 0.54839E-02
+ 5 -3 -0.82737E-02 0.54839E-02 -0.82737E-02 0.54839E-02
+ 5 4 -0.23203E-02 -0.21677E-03 -0.23203E-02 -0.21677E-03
+ 5 -4 -0.23203E-02 0.21677E-03 -0.23203E-02 0.21677E-03
+ 5 5 -0.12119E-02 0.87587E-03 -0.12119E-02 0.87587E-03
+ 5 -5 0.12119E-02 0.87587E-03 0.12119E-02 0.87587E-03
+ 6 0 0.44561E-01 0.00000E+00 0.44561E-01 0.60988E-18
+ 6 1 -0.29407E-02 0.44490E-02 -0.29407E-02 0.44490E-02
+ 6 -1 0.29407E-02 0.44490E-02 0.29407E-02 0.44490E-02
+ 6 2 0.43969E-04 -0.24899E-02 0.43969E-04 -0.24899E-02
+ 6 -2 0.43969E-04 0.24899E-02 0.43969E-04 0.24899E-02
+ 6 3 -0.16512E-02 -0.24036E-02 -0.16512E-02 -0.24036E-02
+ 6 -3 0.16512E-02 -0.24036E-02 0.16512E-02 -0.24036E-02
+ 6 4 -0.83650E-01 -0.39111E-05 -0.83650E-01 -0.39111E-05
+ 6 -4 -0.83650E-01 0.39111E-05 -0.83650E-01 0.39111E-05
+ 6 5 -0.40778E-02 0.60800E-02 -0.40778E-02 0.60800E-02
+ 6 -5 0.40778E-02 0.60800E-02 0.40778E-02 0.60800E-02
+ 6 6 0.65216E-04 -0.10373E-02 0.65216E-04 -0.10373E-02
+ 6 -6 0.65216E-04 0.10373E-02 0.65216E-04 0.10373E-02
+ 6 1 -0.29407E-02 0.44490E-02 -0.29407E-02 0.44490E-02
+ 6 -1 0.29407E-02 0.44490E-02 0.29407E-02 0.44490E-02
+ 6 2 0.43969E-04 -0.24899E-02 0.43969E-04 -0.24899E-02
+ 6 -2 0.43969E-04 0.24899E-02 0.43969E-04 0.24899E-02
+ 6 3 -0.16512E-02 -0.24036E-02 -0.16512E-02 -0.24036E-02
+ 6 -3 0.16512E-02 -0.24036E-02 0.16512E-02 -0.24036E-02
+ 6 4 -0.83650E-01 -0.39111E-05 -0.83650E-01 -0.39111E-05
+ 6 -4 -0.83650E-01 0.39111E-05 -0.83650E-01 0.39111E-05
+ 6 5 -0.40778E-02 0.60800E-02 -0.40778E-02 0.60800E-02
+ 6 -5 0.40778E-02 0.60800E-02 0.40778E-02 0.60800E-02
+ 6 6 0.65216E-04 -0.10373E-02 0.65216E-04 -0.10373E-02
+ 6 -6 0.65216E-04 0.10373E-02 0.65216E-04 0.10373E-02
+ 7 0 0.78121E-03 0.00000E+00 0.78121E-03 -0.66403E-19
+ 7 1 0.18499E-02 -0.12845E-02 0.18499E-02 -0.12845E-02
+ 7 -1 -0.18499E-02 -0.12845E-02 -0.18499E-02 -0.12845E-02
+ 7 2 0.16452E-05 -0.53964E-01 0.16452E-05 -0.53964E-01
+ 7 -2 0.16452E-05 0.53964E-01 0.16452E-05 0.53964E-01
+ 7 3 -0.44583E-03 -0.29098E-03 -0.44583E-03 -0.29098E-03
+ 7 -3 0.44583E-03 -0.29098E-03 0.44583E-03 -0.29098E-03
+ 7 4 0.99133E-03 -0.16241E-03 0.99133E-03 -0.16241E-03
+ 7 -4 0.99133E-03 0.16241E-03 0.99133E-03 0.16241E-03
+ 7 5 -0.97656E-03 0.70126E-03 -0.97656E-03 0.70126E-03
+ 7 -5 0.97656E-03 0.70126E-03 0.97656E-03 0.70126E-03
+ 7 6 0.34253E-05 -0.49360E-01 0.34253E-05 -0.49360E-01
+ 7 -6 0.34253E-05 0.49360E-01 0.34253E-05 0.49360E-01
+ 7 7 -0.16806E-02 -0.11491E-02 -0.16806E-02 -0.11491E-02
+ 7 -7 0.16806E-02 -0.11491E-02 0.16806E-02 -0.11491E-02
+ 7 1 0.18499E-02 -0.12845E-02 0.18499E-02 -0.12845E-02
+ 7 -1 -0.18499E-02 -0.12845E-02 -0.18499E-02 -0.12845E-02
+ 7 2 0.16452E-05 -0.53964E-01 0.16452E-05 -0.53964E-01
+ 7 -2 0.16452E-05 0.53964E-01 0.16452E-05 0.53964E-01
+ 7 3 -0.44583E-03 -0.29098E-03 -0.44583E-03 -0.29098E-03
+ 7 -3 0.44583E-03 -0.29098E-03 0.44583E-03 -0.29098E-03
+ 7 4 0.99133E-03 -0.16241E-03 0.99133E-03 -0.16241E-03
+ 7 -4 0.99133E-03 0.16241E-03 0.99133E-03 0.16241E-03
+ 7 5 -0.97656E-03 0.70126E-03 -0.97656E-03 0.70126E-03
+ 7 -5 0.97656E-03 0.70126E-03 0.97656E-03 0.70126E-03
+ 7 6 0.34253E-05 -0.49360E-01 0.34253E-05 -0.49360E-01
+ 7 -6 0.34253E-05 0.49360E-01 0.34253E-05 0.49360E-01
+ 7 7 -0.16806E-02 -0.11491E-02 -0.16806E-02 -0.11491E-02
+ 7 -7 0.16806E-02 -0.11491E-02 0.16806E-02 -0.11491E-02
+ 8 0 0.20616E-01 0.00000E+00 0.20616E-01 -0.20721E-18
+ 8 1 0.46320E-03 -0.73894E-03 0.46320E-03 -0.73894E-03
+ 8 -1 -0.46320E-03 -0.73894E-03 -0.46320E-03 -0.73894E-03
+ 8 2 0.51330E-04 0.14103E-02 0.51330E-04 0.14103E-02
+ 8 -2 0.51330E-04 -0.14103E-02 0.51330E-04 -0.14103E-02
+ 8 3 -0.16483E-03 -0.18351E-03 -0.16483E-03 -0.18351E-03
+ 8 -3 0.16483E-03 -0.18351E-03 0.16483E-03 -0.18351E-03
+ 8 4 0.75638E-02 0.28140E-05 0.75638E-02 0.28140E-05
+ 8 -4 0.75638E-02 -0.28140E-05 0.75638E-02 -0.28140E-05
+ 8 5 -0.27830E-02 0.41864E-02 -0.27830E-02 0.41864E-02
+ 8 -5 0.27830E-02 0.41864E-02 0.27830E-02 0.41864E-02
+ 8 6 0.13871E-03 -0.76625E-03 0.13871E-03 -0.76625E-03
+ 8 -6 0.13871E-03 0.76625E-03 0.13871E-03 0.76625E-03
+ 8 7 -0.13578E-02 -0.19786E-02 -0.13578E-02 -0.19786E-02
+ 8 -7 0.13578E-02 -0.19786E-02 0.13578E-02 -0.19786E-02
+ 8 8 0.11643E-01 0.38708E-07 0.11643E-01 0.38708E-07
+ 8 -8 0.11643E-01 -0.38708E-07 0.11643E-01 -0.38708E-07
+ 8 1 0.46320E-03 -0.73894E-03 0.46320E-03 -0.73894E-03
+ 8 -1 -0.46320E-03 -0.73894E-03 -0.46320E-03 -0.73894E-03
+ 8 2 0.51330E-04 0.14103E-02 0.51330E-04 0.14103E-02
+ 8 -2 0.51330E-04 -0.14103E-02 0.51330E-04 -0.14103E-02
+ 8 3 -0.16483E-03 -0.18351E-03 -0.16483E-03 -0.18351E-03
+ 8 -3 0.16483E-03 -0.18351E-03 0.16483E-03 -0.18351E-03
+ 8 4 0.75638E-02 0.28140E-05 0.75638E-02 0.28140E-05
+ 8 -4 0.75638E-02 -0.28140E-05 0.75638E-02 -0.28140E-05
+ 8 5 -0.27830E-02 0.41864E-02 -0.27830E-02 0.41864E-02
+ 8 -5 0.27830E-02 0.41864E-02 0.27830E-02 0.41864E-02
+ 8 6 0.13871E-03 -0.76625E-03 0.13871E-03 -0.76625E-03
+ 8 -6 0.13871E-03 0.76625E-03 0.13871E-03 0.76625E-03
+ 8 7 -0.13578E-02 -0.19786E-02 -0.13578E-02 -0.19786E-02
+ 8 -7 0.13578E-02 -0.19786E-02 0.13578E-02 -0.19786E-02
+ 8 8 0.11643E-01 0.38708E-07 0.11643E-01 0.38708E-07
+ 8 -8 0.11643E-01 -0.38708E-07 0.11643E-01 -0.38708E-07
+
+ multipole moments for atom type= 2
+
+ l m original plane wave
+ 0 0 -0.53272E+00 0.00000E+00 0.75385E+00 0.70120E-17
+ 1 0 -0.10985E-02 0.00000E+00 -0.10985E-02 -0.72652E-17
+ 1 1 0.30844E-02 -0.19811E-02 0.30844E-02 -0.19811E-02
+ 1 -1 -0.30844E-02 -0.19811E-02 -0.30844E-02 -0.19811E-02
+ 1 1 0.30844E-02 -0.19811E-02 0.30844E-02 -0.19811E-02
+ 1 -1 -0.30844E-02 -0.19811E-02 -0.30844E-02 -0.19811E-02
+ 2 0 0.19428E-03 0.00000E+00 0.19428E-03 -0.46212E-18
+ 2 1 0.51602E-02 -0.78324E-02 0.51602E-02 -0.78324E-02
+ 2 -1 -0.51602E-02 -0.78324E-02 -0.51602E-02 -0.78324E-02
+ 2 2 -0.10797E-03 0.24130E-02 -0.10797E-03 0.24130E-02
+ 2 -2 -0.10797E-03 -0.24130E-02 -0.10797E-03 -0.24130E-02
+ 2 1 0.51602E-02 -0.78324E-02 0.51602E-02 -0.78324E-02
+ 2 -1 -0.51602E-02 -0.78324E-02 -0.51602E-02 -0.78324E-02
+ 2 2 -0.10797E-03 0.24130E-02 -0.10797E-03 0.24130E-02
+ 2 -2 -0.10797E-03 -0.24130E-02 -0.10797E-03 -0.24130E-02
+ 3 0 0.30294E-02 0.00000E+00 0.30294E-02 0.51688E-17
+ 3 1 0.40127E-02 -0.26766E-02 0.40127E-02 -0.26766E-02
+ 3 -1 -0.40127E-02 -0.26766E-02 -0.40127E-02 -0.26766E-02
+ 3 2 0.40188E-05 -0.13447E+00 0.40188E-05 -0.13447E+00
+ 3 -2 0.40188E-05 0.13447E+00 0.40188E-05 0.13447E+00
+ 3 3 -0.51678E-02 -0.34333E-02 -0.51678E-02 -0.34333E-02
+ 3 -3 0.51678E-02 -0.34333E-02 0.51678E-02 -0.34333E-02
+ 3 1 0.40127E-02 -0.26766E-02 0.40127E-02 -0.26766E-02
+ 3 -1 -0.40127E-02 -0.26766E-02 -0.40127E-02 -0.26766E-02
+ 3 2 0.40188E-05 -0.13447E+00 0.40188E-05 -0.13447E+00
+ 3 -2 0.40188E-05 0.13447E+00 0.40188E-05 0.13447E+00
+ 3 3 -0.51678E-02 -0.34333E-02 -0.51678E-02 -0.34333E-02
+ 3 -3 0.51678E-02 -0.34333E-02 0.51678E-02 -0.34333E-02
+ 4 0 -0.10079E+00 0.00000E+00 -0.10079E+00 -0.25523E-19
+ 4 1 -0.20249E-03 0.38368E-03 -0.20249E-03 0.38368E-03
+ 4 -1 0.20249E-03 0.38368E-03 0.20249E-03 0.38368E-03
+ 4 2 -0.15636E-03 -0.64203E-04 -0.15636E-03 -0.64203E-04
+ 4 -2 -0.15636E-03 0.64203E-04 -0.15636E-03 0.64203E-04
+ 4 3 -0.57586E-03 -0.10378E-02 -0.57586E-03 -0.10378E-02
+ 4 -3 0.57586E-03 -0.10378E-02 0.57586E-03 -0.10378E-02
+ 4 4 -0.59977E-01 -0.43504E-05 -0.59977E-01 -0.43504E-05
+ 4 -4 -0.59977E-01 0.43504E-05 -0.59977E-01 0.43504E-05
+ 4 1 -0.20249E-03 0.38368E-03 -0.20249E-03 0.38368E-03
+ 4 -1 0.20249E-03 0.38368E-03 0.20249E-03 0.38368E-03
+ 4 2 -0.15636E-03 -0.64203E-04 -0.15636E-03 -0.64203E-04
+ 4 -2 -0.15636E-03 0.64203E-04 -0.15636E-03 0.64203E-04
+ 4 3 -0.57586E-03 -0.10378E-02 -0.57586E-03 -0.10378E-02
+ 4 -3 0.57586E-03 -0.10378E-02 0.57586E-03 -0.10378E-02
+ 4 4 -0.59977E-01 -0.43504E-05 -0.59977E-01 -0.43504E-05
+ 4 -4 -0.59977E-01 0.43504E-05 -0.59977E-01 0.43504E-05
+ 5 0 -0.22110E-02 0.00000E+00 -0.22110E-02 0.94477E-19
+ 5 1 -0.25698E-02 0.16215E-02 -0.25698E-02 0.16215E-02
+ 5 -1 0.25698E-02 0.16215E-02 0.25698E-02 0.16215E-02
+ 5 2 -0.24220E-05 -0.27573E-03 -0.24220E-05 -0.27573E-03
+ 5 -2 -0.24220E-05 0.27573E-03 -0.24220E-05 0.27573E-03
+ 5 3 -0.82737E-02 -0.54839E-02 -0.82737E-02 -0.54839E-02
+ 5 -3 0.82737E-02 -0.54839E-02 0.82737E-02 -0.54839E-02
+ 5 4 0.23203E-02 0.21677E-03 0.23203E-02 0.21677E-03
+ 5 -4 0.23203E-02 -0.21677E-03 0.23203E-02 -0.21677E-03
+ 5 5 0.12119E-02 -0.87587E-03 0.12119E-02 -0.87587E-03
+ 5 -5 -0.12119E-02 -0.87587E-03 -0.12119E-02 -0.87587E-03
+ 5 1 -0.25698E-02 0.16215E-02 -0.25698E-02 0.16215E-02
+ 5 -1 0.25698E-02 0.16215E-02 0.25698E-02 0.16215E-02
+ 5 2 -0.24220E-05 -0.27573E-03 -0.24220E-05 -0.27573E-03
+ 5 -2 -0.24220E-05 0.27573E-03 -0.24220E-05 0.27573E-03
+ 5 3 -0.82737E-02 -0.54839E-02 -0.82737E-02 -0.54839E-02
+ 5 -3 0.82737E-02 -0.54839E-02 0.82737E-02 -0.54839E-02
+ 5 4 0.23203E-02 0.21677E-03 0.23203E-02 0.21677E-03
+ 5 -4 0.23203E-02 -0.21677E-03 0.23203E-02 -0.21677E-03
+ 5 5 0.12119E-02 -0.87587E-03 0.12119E-02 -0.87587E-03
+ 5 -5 -0.12119E-02 -0.87587E-03 -0.12119E-02 -0.87587E-03
+ 6 0 0.44561E-01 0.00000E+00 0.44561E-01 -0.37670E-18
+ 6 1 -0.29407E-02 0.44490E-02 -0.29407E-02 0.44490E-02
+ 6 -1 0.29407E-02 0.44490E-02 0.29407E-02 0.44490E-02
+ 6 2 0.43969E-04 -0.24899E-02 0.43969E-04 -0.24899E-02
+ 6 -2 0.43969E-04 0.24899E-02 0.43969E-04 0.24899E-02
+ 6 3 -0.16512E-02 -0.24036E-02 -0.16512E-02 -0.24036E-02
+ 6 -3 0.16512E-02 -0.24036E-02 0.16512E-02 -0.24036E-02
+ 6 4 -0.83650E-01 -0.39111E-05 -0.83650E-01 -0.39111E-05
+ 6 -4 -0.83650E-01 0.39111E-05 -0.83650E-01 0.39111E-05
+ 6 5 -0.40778E-02 0.60800E-02 -0.40778E-02 0.60800E-02
+ 6 -5 0.40778E-02 0.60800E-02 0.40778E-02 0.60800E-02
+ 6 6 0.65216E-04 -0.10373E-02 0.65216E-04 -0.10373E-02
+ 6 -6 0.65216E-04 0.10373E-02 0.65216E-04 0.10373E-02
+ 6 1 -0.29407E-02 0.44490E-02 -0.29407E-02 0.44490E-02
+ 6 -1 0.29407E-02 0.44490E-02 0.29407E-02 0.44490E-02
+ 6 2 0.43969E-04 -0.24899E-02 0.43969E-04 -0.24899E-02
+ 6 -2 0.43969E-04 0.24899E-02 0.43969E-04 0.24899E-02
+ 6 3 -0.16512E-02 -0.24036E-02 -0.16512E-02 -0.24036E-02
+ 6 -3 0.16512E-02 -0.24036E-02 0.16512E-02 -0.24036E-02
+ 6 4 -0.83650E-01 -0.39111E-05 -0.83650E-01 -0.39111E-05
+ 6 -4 -0.83650E-01 0.39111E-05 -0.83650E-01 0.39111E-05
+ 6 5 -0.40778E-02 0.60800E-02 -0.40778E-02 0.60800E-02
+ 6 -5 0.40778E-02 0.60800E-02 0.40778E-02 0.60800E-02
+ 6 6 0.65216E-04 -0.10373E-02 0.65216E-04 -0.10373E-02
+ 6 -6 0.65216E-04 0.10373E-02 0.65216E-04 0.10373E-02
+ 7 0 -0.78121E-03 0.00000E+00 -0.78121E-03 -0.22621E-18
+ 7 1 -0.18499E-02 0.12845E-02 -0.18499E-02 0.12845E-02
+ 7 -1 0.18499E-02 0.12845E-02 0.18499E-02 0.12845E-02
+ 7 2 -0.16452E-05 0.53964E-01 -0.16452E-05 0.53964E-01
+ 7 -2 -0.16452E-05 -0.53964E-01 -0.16452E-05 -0.53964E-01
+ 7 3 0.44583E-03 0.29098E-03 0.44583E-03 0.29098E-03
+ 7 -3 -0.44583E-03 0.29098E-03 -0.44583E-03 0.29098E-03
+ 7 4 -0.99133E-03 0.16241E-03 -0.99133E-03 0.16241E-03
+ 7 -4 -0.99133E-03 -0.16241E-03 -0.99133E-03 -0.16241E-03
+ 7 5 0.97656E-03 -0.70126E-03 0.97656E-03 -0.70126E-03
+ 7 -5 -0.97656E-03 -0.70126E-03 -0.97656E-03 -0.70126E-03
+ 7 6 -0.34253E-05 0.49360E-01 -0.34253E-05 0.49360E-01
+ 7 -6 -0.34253E-05 -0.49360E-01 -0.34253E-05 -0.49360E-01
+ 7 7 0.16806E-02 0.11491E-02 0.16806E-02 0.11491E-02
+ 7 -7 -0.16806E-02 0.11491E-02 -0.16806E-02 0.11491E-02
+ 7 1 -0.18499E-02 0.12845E-02 -0.18499E-02 0.12845E-02
+ 7 -1 0.18499E-02 0.12845E-02 0.18499E-02 0.12845E-02
+ 7 2 -0.16452E-05 0.53964E-01 -0.16452E-05 0.53964E-01
+ 7 -2 -0.16452E-05 -0.53964E-01 -0.16452E-05 -0.53964E-01
+ 7 3 0.44583E-03 0.29098E-03 0.44583E-03 0.29098E-03
+ 7 -3 -0.44583E-03 0.29098E-03 -0.44583E-03 0.29098E-03
+ 7 4 -0.99133E-03 0.16241E-03 -0.99133E-03 0.16241E-03
+ 7 -4 -0.99133E-03 -0.16241E-03 -0.99133E-03 -0.16241E-03
+ 7 5 0.97656E-03 -0.70126E-03 0.97656E-03 -0.70126E-03
+ 7 -5 -0.97656E-03 -0.70126E-03 -0.97656E-03 -0.70126E-03
+ 7 6 -0.34253E-05 0.49360E-01 -0.34253E-05 0.49360E-01
+ 7 -6 -0.34253E-05 -0.49360E-01 -0.34253E-05 -0.49360E-01
+ 7 7 0.16806E-02 0.11491E-02 0.16806E-02 0.11491E-02
+ 7 -7 -0.16806E-02 0.11491E-02 -0.16806E-02 0.11491E-02
+ 8 0 0.20616E-01 0.00000E+00 0.20616E-01 0.21319E-18
+ 8 1 0.46320E-03 -0.73894E-03 0.46320E-03 -0.73894E-03
+ 8 -1 -0.46320E-03 -0.73894E-03 -0.46320E-03 -0.73894E-03
+ 8 2 0.51330E-04 0.14103E-02 0.51330E-04 0.14103E-02
+ 8 -2 0.51330E-04 -0.14103E-02 0.51330E-04 -0.14103E-02
+ 8 3 -0.16483E-03 -0.18351E-03 -0.16483E-03 -0.18351E-03
+ 8 -3 0.16483E-03 -0.18351E-03 0.16483E-03 -0.18351E-03
+ 8 4 0.75638E-02 0.28140E-05 0.75638E-02 0.28140E-05
+ 8 -4 0.75638E-02 -0.28140E-05 0.75638E-02 -0.28140E-05
+ 8 5 -0.27830E-02 0.41864E-02 -0.27830E-02 0.41864E-02
+ 8 -5 0.27830E-02 0.41864E-02 0.27830E-02 0.41864E-02
+ 8 6 0.13871E-03 -0.76625E-03 0.13871E-03 -0.76625E-03
+ 8 -6 0.13871E-03 0.76625E-03 0.13871E-03 0.76625E-03
+ 8 7 -0.13578E-02 -0.19786E-02 -0.13578E-02 -0.19786E-02
+ 8 -7 0.13578E-02 -0.19786E-02 0.13578E-02 -0.19786E-02
+ 8 8 0.11643E-01 0.38708E-07 0.11643E-01 0.38708E-07
+ 8 -8 0.11643E-01 -0.38708E-07 0.11643E-01 -0.38708E-07
+ 8 1 0.46320E-03 -0.73894E-03 0.46320E-03 -0.73894E-03
+ 8 -1 -0.46320E-03 -0.73894E-03 -0.46320E-03 -0.73894E-03
+ 8 2 0.51330E-04 0.14103E-02 0.51330E-04 0.14103E-02
+ 8 -2 0.51330E-04 -0.14103E-02 0.51330E-04 -0.14103E-02
+ 8 3 -0.16483E-03 -0.18351E-03 -0.16483E-03 -0.18351E-03
+ 8 -3 0.16483E-03 -0.18351E-03 0.16483E-03 -0.18351E-03
+ 8 4 0.75638E-02 0.28140E-05 0.75638E-02 0.28140E-05
+ 8 -4 0.75638E-02 -0.28140E-05 0.75638E-02 -0.28140E-05
+ 8 5 -0.27830E-02 0.41864E-02 -0.27830E-02 0.41864E-02
+ 8 -5 0.27830E-02 0.41864E-02 0.27830E-02 0.41864E-02
+ 8 6 0.13871E-03 -0.76625E-03 0.13871E-03 -0.76625E-03
+ 8 -6 0.13871E-03 0.76625E-03 0.13871E-03 0.76625E-03
+ 8 7 -0.13578E-02 -0.19786E-02 -0.13578E-02 -0.19786E-02
+ 8 -7 0.13578E-02 -0.19786E-02 0.13578E-02 -0.19786E-02
+ 8 8 0.11643E-01 0.38708E-07 0.11643E-01 0.38708E-07
+ 8 -8 0.11643E-01 -0.38708E-07 0.11643E-01 -0.38708E-07
+
+ integral of pseudo charge density inside the slab= 0.000000 0.000000
+
+ coulomb potential in the interstitial region:
+
+ density-coulomb potential integrals
+
+
+ interstitial : 0.8261957985
+
+ muffin tin spheres : -845.8895819450
+
+ total density-coulomb potenti -845.0633861465
+ wrtdop title:alpha Si ordered*
+
+ interstitial potential average (vbar) = -0.030201
+
+ 999idsprs in starting of nmtxad= 0
+
+ density-effective potential integrals for spin 1
+
+
+ interstitial : -0.4139078615
+
+ muffin tin spheres : -898.5110091039
+
+ total density-effective poten -898.9249169654
+
+ charge density-energy density integrals
+
+
+ interstitial : -0.9662070163
+
+ muffin tin spheres : -40.7393439249
+
+ total charge density-energy d -41.7055509411
+ wrtdop title:alpha Si ordered*
+ IT= 1 ISEC1= 99 standard diagonalization
+ Atom 1 3s branch from -4.74 to 1.05 htr. ; e_l = -0.1512
+ Atom 1 3p branch from -3.12 to 1.53 htr. ; e_l = 0.0345
+ Atom 1 3d branch from -9.99 to 1.93 htr. ; e_l = 0.2293
+ Atom 1 4f branch from -9.99 to 4.08 htr. ; e_l = 0.3973
+ Atom 2 3s branch from -4.74 to 1.05 htr. ; e_l = -0.1512
+ Atom 2 3p branch from -3.12 to 1.53 htr. ; e_l = 0.0345
+ Atom 2 3d branch from -9.99 to 1.93 htr. ; e_l = 0.2293
+ Atom 2 4f branch from -9.99 to 4.08 htr. ; e_l = 0.3973
+
+
+ wavefunction parameters for atom type 1:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.15116 4.7631013E-01 -2.4773580E-01 2 -3.1319380E-01 -7.4548541E-01 2 1.0820847E-01 4.3267157E-01
+ 1 0.03446 -5.5166630E-01 1.0332886E-01 1 2.6693412E-01 7.3432934E-01 2 8.0055320E-02 4.3268675E-01
+ 2 0.22930 6.4260995E-01 1.5893098E-01 0 -2.3385428E-01 -7.3116039E-01 1 6.5683488E-02 4.3268425E-01
+ 3 0.39732 8.3706270E-01 7.5194123E-01 0 -1.2190044E-01 -6.2640564E-01 1 1.3197873E-02 4.3267883E-01
+ 4 0.39732 9.7680087E-01 1.4599512E+00 0 -8.2265020E-02 -5.6589960E-01 1 4.9356785E-03 4.3266831E-01
+ 5 0.39732 1.0886128E+00 2.2131673E+00 0 -6.1727063E-02 -5.2292967E-01 1 2.3859287E-03 4.3265559E-01
+ 6 0.39732 1.1857054E+00 3.0187715E+00 0 -4.8962063E-02 -4.8953625E-01 1 1.3215332E-03 4.3264048E-01
+ 7 0.39732 1.2732312E+00 3.8770853E+00 0 -4.0242071E-02 -4.6232362E-01 1 7.9924216E-04 4.3262291E-01
+ 8 0.39732 1.3538312E+00 4.7867339E+00 0 -3.3918911E-02 -4.3946666E-01 1 5.1470629E-04 4.3260286E-01
+
+
+ wavefunction parameters for atom type 2:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.15116 4.7631015E-01 -2.4773577E-01 2 -3.1319379E-01 -7.4548541E-01 2 1.0820846E-01 4.3267157E-01
+ 1 0.03446 -5.5166632E-01 1.0332883E-01 1 2.6693411E-01 7.3432934E-01 2 8.0055315E-02 4.3268675E-01
+ 2 0.22930 6.4260996E-01 1.5893102E-01 0 -2.3385427E-01 -7.3116039E-01 1 6.5683483E-02 4.3268425E-01
+ 3 0.39732 8.3706271E-01 7.5194126E-01 0 -1.2190044E-01 -6.2640564E-01 1 1.3197872E-02 4.3267883E-01
+ 4 0.39732 9.7680087E-01 1.4599512E+00 0 -8.2265019E-02 -5.6589960E-01 1 4.9356784E-03 4.3266831E-01
+ 5 0.39732 1.0886128E+00 2.2131674E+00 0 -6.1727062E-02 -5.2292967E-01 1 2.3859287E-03 4.3265559E-01
+ 6 0.39732 1.1857054E+00 3.0187716E+00 0 -4.8962063E-02 -4.8953624E-01 1 1.3215332E-03 4.3264048E-01
+ 7 0.39732 1.2732312E+00 3.8770853E+00 0 -4.0242071E-02 -4.6232362E-01 1 7.9924215E-04 4.3262291E-01
+ 8 0.39732 1.3538312E+00 4.7867339E+00 0 -3.3918911E-02 -4.3946666E-01 1 5.1470628E-04 4.3260286E-01
+
+
+ k=( 0.444444 0.444444 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168678 -0.043868 0.142632 0.147595 0.245705
+ 0.315182 0.320530 0.482509
+
+
+ k=( 0.333333 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.170958 -0.029934 0.119381 0.131290 0.270832
+ 0.316261 0.345049 0.446380
+
+
+ k=( 0.222222 0.444444 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164616 -0.016623 0.082515 0.111860 0.254560
+ 0.353216 0.381829 0.398924
+
+
+ k=( 0.111111 0.444444 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148911 -0.029868 0.081826 0.095972 0.231540
+ 0.275987 0.465003 0.467927
+
+
+ k=( 0.000000 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124295 -0.062422 0.087989 0.094181 0.219926
+ 0.236810 0.530294 0.530648
+
+
+ k=( -0.111111 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.101548 -0.085273 0.073610 0.089243 0.225571
+ 0.261578 0.529305 0.537835
+
+
+ k=( 0.222222 0.555556 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123577 -0.058443 0.050378 0.099527 0.238083
+ 0.332809 0.456259 0.457790
+
+
+ k=( 0.333333 0.555556 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.144007 -0.046789 0.064000 0.116916 0.259707
+ 0.373551 0.386846 0.423608
+
+
+ k=( 0.555556 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159217 -0.048464 0.110463 0.135668 0.270577
+ 0.317348 0.336760 0.493179
+
+
+ k=( 0.444444 0.333333 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.171002 -0.029730 0.117260 0.133295 0.271161
+ 0.317403 0.343328 0.445202
+
+
+ k=( 0.333333 0.333333 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.180019 -0.013818 0.106611 0.150600 0.277351
+ 0.326637 0.329090 0.465111
+
+
+ k=( 0.222222 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179375 0.002515 0.083157 0.131643 0.292996
+ 0.324792 0.374228 0.390516
+
+
+ k=( 0.111111 0.333333 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168545 -0.003879 0.082198 0.105233 0.263156
+ 0.302259 0.389898 0.452300
+
+
+ k=( 0.000000 0.333333 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147857 -0.032773 0.077498 0.102406 0.236613
+ 0.270629 0.465781 0.470581
+
+
+ k=( -0.111111 0.333333 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.119542 -0.064652 0.070868 0.081900 0.256234
+ 0.271040 0.457971 0.522660
+
+
+ k=( -0.222222 0.333333 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.106199 -0.074916 0.050357 0.079422 0.267592
+ 0.333414 0.436565 0.446279
+
+
+ k=( 0.666667 0.333333 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.130289 -0.051045 0.045975 0.095760 0.285075
+ 0.358077 0.420720 0.436134
+
+
+ k=( 0.555556 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153667 -0.039468 0.077276 0.117811 0.297276
+ 0.309215 0.390548 0.435611
+
+
+ k=( 0.444444 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164678 -0.016127 0.080555 0.113335 0.255801
+ 0.351894 0.381815 0.397634
+
+
+ k=( 0.333333 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179384 0.002723 0.082319 0.132385 0.293203
+ 0.325831 0.373562 0.388474
+
+
+ k=( 0.222222 0.222222 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184066 0.010981 0.073094 0.150072 0.293029
+ 0.353679 0.360924 0.407465
+
+
+ k=( 0.111111 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178291 -0.003661 0.087884 0.131672 0.299716
+ 0.324670 0.367879 0.394761
+
+
+ k=( 0.000000 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162372 -0.024664 0.081519 0.118957 0.261527
+ 0.345851 0.383867 0.400735
+
+
+ k=( -0.111111 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137671 -0.046862 0.056931 0.100414 0.281382
+ 0.336349 0.378347 0.465447
+
+
+ k=( -0.222222 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109202 -0.071227 0.047713 0.073790 0.332864
+ 0.345266 0.363031 0.424413
+
+
+ k=( 0.666667 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113508 -0.064780 0.050393 0.068642 0.335389
+ 0.339503 0.361897 0.428992
+
+
+ k=( 0.555556 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141377 -0.037854 0.058899 0.092294 0.276636
+ 0.341584 0.373073 0.466906
+
+
+ k=( 0.444444 0.111111 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148942 -0.029692 0.080412 0.097194 0.232615
+ 0.274972 0.464262 0.467400
+
+
+ k=( 0.333333 0.111111 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168518 -0.004081 0.082508 0.105165 0.263326
+ 0.301972 0.389941 0.452111
+
+
+ k=( 0.222222 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178260 -0.003984 0.088878 0.130966 0.299502
+ 0.323664 0.368518 0.396563
+
+
+ k=( 0.111111 0.111111 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177750 -0.023047 0.114860 0.148321 0.280041
+ 0.327962 0.339189 0.460887
+
+
+ k=( 0.000000 0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167423 -0.040567 0.118353 0.139700 0.275420
+ 0.322945 0.345627 0.439011
+
+
+ k=( -0.111111 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148619 -0.051882 0.076292 0.127336 0.298658
+ 0.319469 0.388203 0.429219
+
+
+ k=( -0.222222 0.111111 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123789 -0.063217 0.044678 0.103452 0.290913
+ 0.362396 0.412848 0.432776
+
+
+ k=( 0.666667 0.111111 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.099600 -0.082755 0.045996 0.085125 0.273711
+ 0.327264 0.435056 0.446928
+
+
+ k=( 0.555556 0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.121437 -0.061322 0.072133 0.078764 0.257990
+ 0.269825 0.452243 0.521943
+
+
+ k=( 0.444444 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124133 -0.062753 0.089109 0.093326 0.220353
+ 0.236269 0.530305 0.530596
+
+
+ k=( 0.333333 0.000000 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147709 -0.033399 0.079095 0.101489 0.235642
+ 0.271334 0.465740 0.471890
+
+
+ k=( 0.222222 0.000000 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162257 -0.025320 0.083304 0.117881 0.260196
+ 0.346903 0.383713 0.402436
+
+
+ k=( 0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167359 -0.040807 0.119718 0.138541 0.275090
+ 0.321197 0.347879 0.440202
+
+
+ k=( 0.000000 0.000000 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163809 -0.056022 0.143841 0.153598 0.249025
+ 0.317237 0.328044 0.486568
+
+
+ k=( -0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153383 -0.061710 0.111079 0.143021 0.274463
+ 0.322376 0.339210 0.497303
+
+
+ k=( 0.222222 0.000000 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138035 -0.059767 0.065163 0.123229 0.265725
+ 0.375838 0.388924 0.416888
+
+
+ k=( 0.333333 0.000000 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.118221 -0.067244 0.048319 0.105241 0.244059
+ 0.326786 0.456318 0.460685
+
+
+ k=( 0.555556 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094195 -0.093019 0.068566 0.094654 0.231615
+ 0.255614 0.525676 0.537153
+
+
+ k=( 0.444444 -0.111111 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.099996 -0.087036 0.072729 0.090379 0.226799
+ 0.260296 0.528495 0.537852
+
+
+ k=( 0.333333 -0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.118944 -0.065714 0.071434 0.081945 0.256478
+ 0.270601 0.459153 0.522863
+
+
+ k=( 0.222222 -0.111111 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137343 -0.047786 0.057749 0.100382 0.279901
+ 0.337674 0.379454 0.465623
+
+
+ k=( 0.111111 -0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148443 -0.052288 0.076252 0.127744 0.298054
+ 0.319983 0.388011 0.430431
+
+
+ k=( 0.000000 -0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153321 -0.061783 0.109813 0.144497 0.274794
+ 0.324085 0.336697 0.497019
+
+
+ k=( 0.111111 0.111111 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153571 -0.061498 0.116322 0.137031 0.273639
+ 0.319927 0.343943 0.498354
+
+
+ k=( 0.222222 0.111111 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149168 -0.051236 0.082240 0.120236 0.302141
+ 0.311501 0.395400 0.429944
+
+
+ k=( 0.333333 0.111111 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138522 -0.045365 0.060695 0.095419 0.281133
+ 0.337526 0.374264 0.470287
+
+
+ k=( 0.444444 0.111111 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.120598 -0.062853 0.072267 0.079527 0.257461
+ 0.270093 0.454698 0.522429
+
+
+ k=( 0.555556 0.222222 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123288 -0.058769 0.049160 0.100792 0.239367
+ 0.331495 0.454623 0.457966
+
+
+ k=( 0.333333 -0.222222 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104958 -0.076501 0.049543 0.080617 0.268846
+ 0.332086 0.435820 0.446917
+
+
+ k=( 0.222222 -0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108068 -0.072843 0.047488 0.074569 0.333496
+ 0.345016 0.363491 0.423512
+
+
+ k=( 0.111111 -0.222222 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123393 -0.063789 0.044137 0.104181 0.292433
+ 0.360590 0.412402 0.432846
+
+
+ k=( 0.000000 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137940 -0.059743 0.063854 0.124438 0.267172
+ 0.375337 0.386932 0.416524
+
+
+ k=( 0.111111 0.222222 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149162 -0.051100 0.080725 0.121737 0.301661
+ 0.313237 0.393650 0.428855
+
+
+ k=( 0.222222 0.222222 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154332 -0.036723 0.062123 0.131892 0.275362
+ 0.375080 0.380402 0.451203
+
+
+ k=( 0.333333 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151647 -0.028514 0.051464 0.113375 0.305181
+ 0.341763 0.373892 0.444052
+
+
+ k=( 0.444444 0.222222 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140807 -0.039226 0.057480 0.094927 0.276056
+ 0.341592 0.375831 0.464068
+
+
+ k=( 0.555556 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143878 -0.046845 0.062489 0.118467 0.261008
+ 0.372697 0.385318 0.423176
+
+
+ k=( 0.333333 0.666667 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.129958 -0.051606 0.045298 0.096712 0.286492
+ 0.356387 0.419868 0.436629
+
+
+ k=( 0.222222 0.666667 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112759 -0.065946 0.049736 0.069773 0.334166
+ 0.341438 0.362101 0.428031
+
+
+ k=( 0.111111 0.666667 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097961 -0.084536 0.045169 0.086068 0.275059
+ 0.325985 0.435238 0.446555
+
+
+ k=( 0.000000 0.333333 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.118135 -0.067132 0.047034 0.106220 0.245471
+ 0.325551 0.455575 0.459849
+
+
+ k=( 0.111111 0.333333 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138551 -0.045049 0.059060 0.096755 0.282375
+ 0.336203 0.374468 0.468806
+
+
+ k=( 0.222222 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151668 -0.028415 0.051381 0.113350 0.305306
+ 0.341366 0.374231 0.444308
+
+
+ k=( 0.333333 0.333333 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.156438 -0.029203 0.056190 0.132747 0.275502
+ 0.370261 0.372388 0.457499
+
+
+ k=( 0.444444 0.333333 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153328 -0.040021 0.074137 0.121799 0.295177
+ 0.313611 0.386588 0.435733
+
+
+ k=( 0.444444 0.555556 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159160 -0.048532 0.108677 0.137721 0.270888
+ 0.318309 0.334971 0.493000
+
+
+ k=( 0.333333 0.555556 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153535 -0.039815 0.077098 0.118329 0.296339
+ 0.310080 0.390412 0.436770
+
+
+ k=( 0.222222 0.555556 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141169 -0.038533 0.059610 0.092183 0.275192
+ 0.343143 0.374023 0.467029
+
+
+ k=( 0.111111 0.555556 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.121178 -0.061760 0.071349 0.079773 0.257171
+ 0.270601 0.453414 0.522007
+
+
+ k=( 0.000000 0.555556 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095273 -0.091832 0.067483 0.095523 0.232963
+ 0.254407 0.524785 0.536882
+
+
+ k=( 0.111111 0.444444 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.120759 -0.062526 0.071495 0.080072 0.256925
+ 0.270723 0.454645 0.522233
+
+
+ k=( 0.222222 0.444444 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140884 -0.039217 0.058869 0.093525 0.274922
+ 0.343131 0.375413 0.465569
+
+
+ k=( 0.333333 0.444444 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153366 -0.040093 0.075516 0.120326 0.295334
+ 0.312258 0.388397 0.436839
+
+
+ k=( 0.444444 0.444444 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159104 -0.048600 0.107165 0.139480 0.271222
+ 0.319836 0.332601 0.492860
+
+
+ k=( 0.444444 0.444444 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.171049 -0.029511 0.115570 0.134831 0.271502
+ 0.318922 0.341215 0.444057
+
+
+ k=( 0.333333 0.444444 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.180130 -0.013471 0.107864 0.148646 0.277095
+ 0.325122 0.331529 0.464539
+
+
+ k=( 0.222222 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179547 0.003267 0.084135 0.129647 0.293851
+ 0.322868 0.374348 0.392125
+
+
+ k=( 0.111111 0.444444 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168786 -0.002570 0.081848 0.104220 0.263500
+ 0.302306 0.388493 0.452534
+
+
+ k=( 0.000000 0.444444 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148184 -0.031669 0.076473 0.102469 0.236801
+ 0.270672 0.464978 0.469129
+
+
+ k=( -0.111111 0.444444 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.119967 -0.063908 0.070765 0.081594 0.256470
+ 0.270907 0.456800 0.522578
+
+
+ k=( -0.222222 0.444444 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.106147 -0.074993 0.050398 0.079414 0.267585
+ 0.333393 0.436961 0.445966
+
+
+ k=( 0.666667 0.444444 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.130159 -0.051220 0.045408 0.096474 0.284951
+ 0.359097 0.421133 0.435135
+
+
+ k=( 0.555556 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153636 -0.039376 0.075771 0.119371 0.296940
+ 0.310785 0.388635 0.434596
+
+
+ k=( 0.444444 0.333333 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.180238 -0.013144 0.109355 0.146454 0.276876
+ 0.324692 0.332862 0.464305
+
+
+ k=( 0.333333 0.333333 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.194562 0.003888 0.148666 0.153667 0.252980
+ 0.319333 0.324541 0.480897
+
+
+ k=( 0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.198593 0.024987 0.133415 0.135421 0.275803
+ 0.318759 0.353233 0.395288
+
+
+ k=( 0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191808 0.033162 0.109333 0.115390 0.249082
+ 0.316233 0.390830 0.403851
+
+
+ k=( 0.000000 0.333333 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.174416 0.005640 0.101410 0.108151 0.224822
+ 0.272979 0.455283 0.455470
+
+
+ k=( -0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147976 -0.032965 0.084753 0.095795 0.231043
+ 0.275697 0.466835 0.472671
+
+
+ k=( -0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.121241 -0.063017 0.053000 0.099338 0.237880
+ 0.332742 0.458833 0.461736
+
+
+ k=( 0.666667 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.129665 -0.051580 0.037998 0.111437 0.251857
+ 0.411159 0.433431 0.444370
+
+
+ k=( 0.555556 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.157122 -0.027483 0.057822 0.129507 0.272797
+ 0.370998 0.376043 0.457078
+
+
+ k=( 0.444444 0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179726 0.004201 0.084395 0.128274 0.295045
+ 0.321866 0.373740 0.391759
+
+
+ k=( 0.333333 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.198641 0.025394 0.131449 0.136898 0.276047
+ 0.320110 0.351692 0.393967
+
+
+ k=( 0.222222 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207201 0.046264 0.115699 0.165516 0.288694
+ 0.321223 0.331468 0.416761
+
+
+ k=( 0.111111 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.204726 0.052093 0.107392 0.146330 0.282514
+ 0.330340 0.358400 0.375533
+
+
+ k=( 0.000000 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191272 0.028420 0.106862 0.122687 0.251952
+ 0.312382 0.392893 0.406152
+
+
+ k=( -0.111111 0.222222 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167839 -0.007338 0.081942 0.109147 0.262158
+ 0.301956 0.393907 0.452234
+
+
+ k=( -0.222222 0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138772 -0.044987 0.061825 0.094636 0.274457
+ 0.343596 0.377942 0.469200
+
+
+ k=( 0.666667 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.127944 -0.056219 0.048261 0.096435 0.284740
+ 0.363585 0.416579 0.435041
+
+
+ k=( 0.555556 0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152726 -0.025024 0.051460 0.110490 0.302430
+ 0.342620 0.374270 0.444989
+
+
+ k=( 0.444444 0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168998 -0.001479 0.082007 0.102942 0.264035
+ 0.302074 0.387131 0.452642
+
+
+ k=( 0.333333 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191855 0.033730 0.107213 0.116865 0.249803
+ 0.315722 0.390427 0.402953
+
+
+ k=( 0.222222 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.204720 0.051940 0.107559 0.146381 0.282548
+ 0.330419 0.358164 0.375345
+
+
+ k=( 0.111111 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206602 0.039385 0.122816 0.164033 0.291907
+ 0.327886 0.331307 0.412417
+
+
+ k=( 0.000000 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197405 0.016662 0.133109 0.143314 0.280570
+ 0.323846 0.354395 0.388305
+
+
+ k=( -0.111111 0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177774 -0.005561 0.084585 0.137696 0.296739
+ 0.330402 0.367904 0.390287
+
+
+ k=( -0.222222 0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150066 -0.033064 0.050772 0.117729 0.308829
+ 0.340474 0.373702 0.443837
+
+
+ k=( -0.333333 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.126170 -0.058947 0.044837 0.101015 0.291636
+ 0.355411 0.414124 0.435431
+
+
+ k=( 0.555556 0.111111 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140033 -0.041227 0.058175 0.095038 0.281497
+ 0.336961 0.372619 0.468023
+
+
+ k=( 0.444444 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148360 -0.031218 0.077070 0.101610 0.236009
+ 0.271440 0.464014 0.469132
+
+
+ k=( 0.333333 0.000000 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.174388 0.005390 0.102636 0.107247 0.224956
+ 0.272719 0.455095 0.455489
+
+
+ k=( 0.222222 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191197 0.027519 0.108900 0.121764 0.251383
+ 0.312480 0.392969 0.407305
+
+
+ k=( 0.111111 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197346 0.016198 0.134063 0.142994 0.280361
+ 0.322031 0.356243 0.389583
+
+
+ k=( 0.000000 0.000000 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192591 -0.005814 0.150327 0.160155 0.256606
+ 0.321328 0.331730 0.480602
+
+
+ k=( -0.111111 0.000000 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177401 -0.024002 0.110523 0.154702 0.280576
+ 0.327714 0.336875 0.461113
+
+
+ k=( -0.222222 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153253 -0.039050 0.059368 0.136794 0.278933
+ 0.372499 0.376981 0.451791
+
+
+ k=( -0.333333 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124957 -0.059933 0.035635 0.117954 0.258164
+ 0.403782 0.427424 0.449356
+
+
+ k=( 0.555556 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.120124 -0.063800 0.046528 0.105375 0.244197
+ 0.326744 0.453470 0.459326
+
+
+ k=( 0.444444 -0.111111 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.119799 -0.064240 0.071371 0.081213 0.256975
+ 0.270308 0.456857 0.522779
+
+
+ k=( 0.333333 -0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147683 -0.033860 0.084332 0.096960 0.231938
+ 0.274619 0.467017 0.473451
+
+
+ k=( 0.222222 -0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167569 -0.008705 0.082441 0.110097 0.262010
+ 0.301611 0.395279 0.452142
+
+
+ k=( 0.111111 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177565 -0.006565 0.084658 0.138826 0.295770
+ 0.331059 0.368532 0.390673
+
+
+ k=( 0.000000 -0.111111 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177279 -0.024357 0.109496 0.156409 0.280841
+ 0.328076 0.335600 0.462013
+
+
+ k=( -0.111111 -0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167188 -0.041440 0.126008 0.132673 0.274206
+ 0.317855 0.352612 0.443944
+
+
+ k=( -0.222222 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148682 -0.052319 0.081615 0.121861 0.299302
+ 0.314005 0.394619 0.433984
+
+
+ k=( -0.333333 -0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124263 -0.062781 0.046889 0.100927 0.291409
+ 0.358779 0.410929 0.435966
+
+
+ k=( 0.555556 -0.111111 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.099319 -0.083101 0.046086 0.085121 0.273688
+ 0.327218 0.435900 0.446302
+
+
+ k=( 0.444444 -0.222222 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104803 -0.076722 0.049645 0.080601 0.268827
+ 0.332031 0.436784 0.446172
+
+
+ k=( 0.333333 -0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.120032 -0.065021 0.052666 0.100536 0.239096
+ 0.331440 0.458939 0.462292
+
+
+ k=( 0.222222 -0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137933 -0.046972 0.061547 0.096255 0.275463
+ 0.342327 0.379120 0.468906
+
+
+ k=( 0.111111 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149484 -0.034759 0.050863 0.118968 0.310401
+ 0.339996 0.373365 0.443438
+
+
+ k=( 0.000000 -0.222222 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152878 -0.039892 0.058695 0.138159 0.280400
+ 0.371801 0.375442 0.452336
+
+
+ k=( -0.111111 -0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148500 -0.052588 0.080097 0.123733 0.298434
+ 0.316040 0.392688 0.434094
+
+
+ k=( -0.222222 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138376 -0.059719 0.069664 0.118750 0.262056
+ 0.377636 0.393335 0.418817
+
+
+ k=( 0.333333 0.222222 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125396 -0.061151 0.049073 0.098116 0.287463
+ 0.363427 0.411834 0.436531
+
+
+ k=( 0.444444 0.222222 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111695 -0.067650 0.049682 0.070568 0.335787
+ 0.340006 0.362692 0.427317
+
+
+ k=( 0.444444 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.129683 -0.051989 0.044231 0.098104 0.286207
+ 0.358405 0.420619 0.434949
+
+
+ k=( 0.333333 0.666667 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128744 -0.053331 0.037586 0.112798 0.253139
+ 0.409342 0.432102 0.445246
+
+
+ k=( 0.222222 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.126617 -0.058716 0.047987 0.098021 0.285966
+ 0.364493 0.414692 0.434563
+
+
+ k=( 0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124773 -0.061463 0.044712 0.102369 0.292973
+ 0.356196 0.412575 0.434615
+
+
+ k=( 0.000000 -0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123933 -0.061629 0.035258 0.119024 0.259599
+ 0.402306 0.426085 0.451280
+
+
+ k=( -0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123779 -0.063409 0.045723 0.102320 0.292868
+ 0.357907 0.410969 0.434865
+
+
+ k=( 0.222222 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125305 -0.061209 0.048428 0.098799 0.287389
+ 0.364379 0.412277 0.435371
+
+
+ k=( 0.333333 0.333333 0.666667): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.127794 -0.055109 0.037253 0.114029 0.254535
+ 0.407408 0.430662 0.446611
+
+
+ k=( 0.444444 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.129347 -0.052560 0.043659 0.098940 0.287727
+ 0.356595 0.419616 0.435684
+
+
+ k=( 0.444444 0.555556 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153466 -0.039650 0.074221 0.121354 0.295891
+ 0.312959 0.386692 0.434648
+
+
+ k=( 0.333333 0.555556 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.156783 -0.028326 0.056938 0.131200 0.274080
+ 0.370343 0.374561 0.457125
+
+
+ k=( 0.222222 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152213 -0.026662 0.051322 0.111976 0.303799
+ 0.341934 0.374380 0.444763
+
+
+ k=( 0.111111 0.555556 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139317 -0.042967 0.057786 0.096584 0.282549
+ 0.335897 0.373661 0.467672
+
+
+ k=( 0.000000 0.555556 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.119120 -0.065370 0.046133 0.106288 0.245540
+ 0.325521 0.454048 0.459288
+
+
+ k=( -0.111111 0.555556 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097827 -0.084694 0.045202 0.086068 0.275051
+ 0.325969 0.435551 0.446324
+
+
+ k=( 0.222222 0.444444 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111851 -0.067374 0.049429 0.070670 0.334581
+ 0.341480 0.362506 0.427165
+
+
+ k=( 0.333333 0.444444 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.129492 -0.052351 0.044163 0.098259 0.287891
+ 0.355594 0.419280 0.436363
+
+
+ k=( 0.555556 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143758 -0.046882 0.061082 0.119863 0.262422
+ 0.371962 0.383489 0.422866
+
+
+ k=( 0.444444 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164750 -0.015565 0.078689 0.114622 0.257131
+ 0.350411 0.382233 0.396024
+
+
+ k=( 0.333333 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179569 0.003730 0.082346 0.131173 0.294280
+ 0.324913 0.372954 0.388164
+
+
+ k=( 0.222222 0.444444 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184362 0.012835 0.072811 0.148347 0.291651
+ 0.355247 0.360250 0.408025
+
+
+ k=( 0.111111 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178714 -0.001389 0.086773 0.130651 0.299349
+ 0.324044 0.368407 0.393316
+
+
+ k=( 0.000000 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162951 -0.022330 0.079395 0.119169 0.261591
+ 0.345889 0.383457 0.398718
+
+
+ k=( -0.111111 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138447 -0.044824 0.055744 0.100229 0.281510
+ 0.336061 0.377570 0.464258
+
+
+ k=( -0.222222 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110138 -0.069877 0.048056 0.072987 0.332528
+ 0.344986 0.362735 0.425422
+
+
+ k=( 0.666667 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113424 -0.064939 0.050566 0.068561 0.337226
+ 0.337527 0.361984 0.429090
+
+
+ k=( 0.555556 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141320 -0.037789 0.057404 0.093721 0.277879
+ 0.339934 0.373510 0.465420
+
+
+ k=( 0.444444 0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179738 0.004456 0.083435 0.129068 0.295264
+ 0.322875 0.373022 0.389830
+
+
+ k=( 0.333333 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.198691 0.025843 0.129952 0.137842 0.276288
+ 0.321752 0.349865 0.392675
+
+
+ k=( 0.222222 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207291 0.047060 0.116468 0.163374 0.288487
+ 0.322896 0.330521 0.416353
+
+
+ k=( 0.111111 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.204858 0.053932 0.106897 0.144597 0.282892
+ 0.329851 0.357753 0.375827
+
+
+ k=( 0.000000 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191455 0.030309 0.104686 0.122807 0.252116
+ 0.312773 0.392067 0.404579
+
+
+ k=( -0.111111 0.333333 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168083 -0.006101 0.081560 0.108255 0.262470
+ 0.302008 0.392552 0.452225
+
+
+ k=( -0.222222 0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139063 -0.044352 0.062643 0.093295 0.274693
+ 0.343587 0.376615 0.470615
+
+
+ k=( 0.666667 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128042 -0.056136 0.048919 0.095714 0.284816
+ 0.362580 0.416107 0.436341
+
+
+ k=( 0.555556 0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152713 -0.025086 0.051515 0.110503 0.302368
+ 0.342851 0.374056 0.444851
+
+
+ k=( 0.444444 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184652 0.014647 0.072689 0.146459 0.290466
+ 0.356644 0.359683 0.408548
+
+
+ k=( 0.333333 0.222222 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207378 0.047795 0.117529 0.160987 0.288361
+ 0.325201 0.328890 0.416038
+
+
+ k=( 0.222222 0.222222 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220022 0.071884 0.159946 0.165124 0.266381
+ 0.316804 0.321268 0.422810
+
+
+ k=( 0.111111 0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.221513 0.092214 0.144571 0.152425 0.274579
+ 0.319085 0.346582 0.374642
+
+
+ k=( 0.000000 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.211712 0.077057 0.126999 0.135165 0.245065
+ 0.327090 0.383490 0.384331
+
+
+ k=( -0.111111 0.222222 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191277 0.027929 0.114696 0.115857 0.248523
+ 0.314801 0.393514 0.408439
+
+
+ k=( -0.222222 0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162989 -0.023351 0.088776 0.111275 0.254274
+ 0.351991 0.384189 0.404911
+
+
+ k=( -0.333333 0.222222 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140985 -0.054297 0.069170 0.116273 0.259476
+ 0.376514 0.392716 0.421751
+
+
+ k=( 0.555556 0.222222 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155917 -0.032018 0.061467 0.129017 0.272704
+ 0.373618 0.380963 0.453780
+
+
+ k=( 0.444444 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179099 0.000544 0.086826 0.128731 0.298991
+ 0.322262 0.369575 0.393662
+
+
+ k=( 0.333333 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.204983 0.055586 0.106830 0.142663 0.283374
+ 0.329362 0.356933 0.375977
+
+
+ k=( 0.222222 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.221539 0.092853 0.145740 0.150434 0.274781
+ 0.319931 0.345456 0.373967
+
+
+ k=( 0.111111 0.111111 0.222222): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.227076 0.105400 0.142734 0.178120 0.300035
+ 0.306300 0.310198 0.383992
+
+
+ k=( 0.000000 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.221219 0.084677 0.149760 0.155492 0.276526
+ 0.321027 0.346250 0.373498
+
+
+ k=( -0.111111 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.204335 0.047555 0.107303 0.152219 0.281313
+ 0.330649 0.361167 0.375420
+
+
+ k=( -0.222222 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178155 -0.004009 0.085552 0.135516 0.293253
+ 0.326559 0.372770 0.395695
+
+
+ k=( -0.333333 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150516 -0.047723 0.078760 0.122092 0.296271
+ 0.314482 0.391884 0.436872
+
+
+ k=( 0.555556 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151264 -0.045933 0.079612 0.119543 0.300402
+ 0.310811 0.392849 0.430633
+
+
+ k=( 0.444444 0.000000 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163404 -0.020680 0.079077 0.118289 0.260337
+ 0.347087 0.382719 0.398474
+
+
+ k=( 0.333333 0.000000 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191562 0.031237 0.104652 0.121949 0.251721
+ 0.313291 0.391245 0.404237
+
+
+ k=( 0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.211705 0.076655 0.128506 0.134160 0.245132
+ 0.326856 0.383526 0.384105
+
+
+ k=( 0.111111 0.000000 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.221188 0.083865 0.149647 0.156755 0.276361
+ 0.320071 0.347268 0.373889
+
+
+ k=( 0.000000 0.000000 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.219355 0.062339 0.162603 0.172809 0.270675
+ 0.317196 0.325518 0.418698
+
+
+ k=( -0.111111 0.000000 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206332 0.037439 0.119609 0.171033 0.292050
+ 0.321685 0.335841 0.413331
+
+
+ k=( -0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183184 0.006112 0.073087 0.155593 0.296141
+ 0.350294 0.362820 0.405943
+
+
+ k=( -0.333333 0.000000 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154158 -0.036045 0.057065 0.137157 0.278977
+ 0.369680 0.374496 0.454773
+
+
+ k=( 0.555556 0.000000 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140395 -0.054434 0.061753 0.123694 0.265859
+ 0.372987 0.384996 0.419173
+
+
+ k=( 0.444444 -0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138877 -0.043766 0.055463 0.099963 0.280150
+ 0.337142 0.377901 0.463218
+
+
+ k=( 0.333333 -0.111111 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168056 -0.006295 0.081827 0.108223 0.262632
+ 0.301729 0.392598 0.452028
+
+
+ k=( 0.222222 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191141 0.026680 0.114909 0.116996 0.249068
+ 0.313877 0.393966 0.409071
+
+
+ k=( 0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.204195 0.045840 0.107869 0.153814 0.281057
+ 0.330672 0.361990 0.375283
+
+
+ k=( 0.000000 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206237 0.036689 0.119043 0.172937 0.292304
+ 0.320067 0.336768 0.413755
+
+
+ k=( -0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197182 0.015025 0.135830 0.142798 0.279720
+ 0.317958 0.360479 0.393540
+
+
+ k=( -0.222222 -0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177678 -0.006611 0.087856 0.135215 0.295991
+ 0.326040 0.370626 0.397829
+
+
+ k=( -0.333333 -0.111111 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150030 -0.033214 0.050891 0.117774 0.308574
+ 0.341162 0.373187 0.443370
+
+
+ k=( -0.444444 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125605 -0.059621 0.042829 0.103554 0.290968
+ 0.359166 0.415899 0.432901
+
+
+ k=( 0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109964 -0.070169 0.048278 0.072913 0.333074
+ 0.344117 0.362984 0.425564
+
+
+ k=( 0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138523 -0.045731 0.063182 0.093608 0.275950
+ 0.342285 0.376510 0.471622
+
+
+ k=( 0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162482 -0.025160 0.088917 0.112553 0.255438
+ 0.350573 0.384660 0.405616
+
+
+ k=( 0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177739 -0.006017 0.085858 0.137169 0.293836
+ 0.327987 0.371640 0.395360
+
+
+ k=( 0.000000 -0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182876 0.004387 0.073401 0.157137 0.297577
+ 0.348764 0.363698 0.405341
+
+
+ k=( -0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177500 -0.007292 0.086981 0.137002 0.295246
+ 0.327698 0.370592 0.396431
+
+
+ k=( -0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161972 -0.026932 0.089191 0.113611 0.256701
+ 0.349136 0.385319 0.406114
+
+
+ k=( -0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137684 -0.047696 0.062884 0.095197 0.277052
+ 0.340965 0.377701 0.471314
+
+
+ k=( -0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108902 -0.071714 0.048054 0.073684 0.333794
+ 0.343802 0.363449 0.424633
+
+
+ k=( 0.444444 0.666667 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112525 -0.066377 0.050165 0.069587 0.336342
+ 0.338859 0.362368 0.428283
+
+
+ k=( 0.333333 0.666667 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.126807 -0.058575 0.049287 0.096620 0.286116
+ 0.362533 0.413777 0.437030
+
+
+ k=( -0.222222 0.333333 -0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139716 -0.056983 0.069368 0.117596 0.260707
+ 0.376956 0.393149 0.420325
+
+
+ k=( 0.111111 -0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149439 -0.050280 0.078682 0.123867 0.296881
+ 0.316276 0.391311 0.435567
+
+
+ k=( 0.000000 -0.333333 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153342 -0.038392 0.057558 0.138346 0.280420
+ 0.370293 0.374260 0.453956
+
+
+ k=( -0.111111 -0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149470 -0.034814 0.050906 0.118985 0.310292
+ 0.340266 0.373176 0.443255
+
+
+ k=( -0.222222 -0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137386 -0.048304 0.062067 0.096503 0.276802
+ 0.340997 0.378983 0.470016
+
+
+ k=( -0.333333 -0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.118779 -0.067033 0.052376 0.101605 0.240410
+ 0.330093 0.459730 0.462176
+
+
+ k=( -0.444444 -0.333333 0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103475 -0.078363 0.048889 0.081685 0.270168
+ 0.330638 0.436184 0.446686
+
+
+ k=( 0.444444 0.555556 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141035 -0.038476 0.056726 0.095013 0.277566
+ 0.339959 0.374873 0.464043
+
+
+ k=( 0.333333 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152179 -0.026824 0.051462 0.112013 0.303620
+ 0.342557 0.373822 0.444374
+
+
+ k=( 0.222222 0.555556 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155138 -0.034359 0.061744 0.130532 0.273962
+ 0.374157 0.380896 0.452448
+
+
+ k=( 0.111111 0.555556 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150233 -0.048430 0.079379 0.121444 0.300661
+ 0.312978 0.392339 0.429273
+
+
+ k=( 0.000000 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139159 -0.057042 0.062153 0.124676 0.267236
+ 0.373823 0.384956 0.417784
+
+
+ k=( 0.111111 0.444444 -0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124354 -0.061932 0.043200 0.104237 0.292468
+ 0.358941 0.413950 0.432832
+
+
+ k=( 0.222222 0.444444 -0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107947 -0.073035 0.047611 0.074533 0.333853
+ 0.344453 0.363656 0.423592
+
+
+ k=( 0.333333 0.444444 -0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103585 -0.078212 0.048827 0.081692 0.270181
+ 0.330670 0.435625 0.447109
+
+
+ k=( 0.555556 0.555556 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123035 -0.059015 0.047980 0.101930 0.240751
+ 0.330116 0.453643 0.457524
+
+
+ k=( 0.444444 0.444444 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148997 -0.029415 0.079017 0.098279 0.233737
+ 0.273953 0.464388 0.466010
+
+
+ k=( 0.333333 0.444444 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168744 -0.002902 0.082375 0.104088 0.263780
+ 0.301840 0.388560 0.452237
+
+
+ k=( 0.222222 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178658 -0.002038 0.088826 0.129167 0.298915
+ 0.322052 0.369709 0.396939
+
+
+ k=( 0.111111 0.444444 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178340 -0.020859 0.114492 0.146892 0.279134
+ 0.326227 0.339552 0.461225
+
+
+ k=( 0.000000 0.444444 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168243 -0.038133 0.116304 0.140157 0.274759
+ 0.323105 0.343351 0.439203
+
+
+ k=( -0.111111 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149699 -0.049212 0.074964 0.127073 0.297748
+ 0.319096 0.386888 0.429599
+
+
+ k=( -0.222222 0.444444 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125117 -0.060791 0.044241 0.102798 0.289372
+ 0.362620 0.415120 0.432326
+
+
+ k=( 0.666667 0.444444 0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.101030 -0.081157 0.046793 0.084191 0.272304
+ 0.328613 0.435351 0.446850
+
+
+ k=( 0.555556 0.444444 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.121344 -0.061516 0.072723 0.078311 0.258367
+ 0.269392 0.452270 0.522058
+
+
+ k=( 0.444444 0.333333 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168983 -0.001607 0.082220 0.102881 0.264143
+ 0.301896 0.387155 0.452533
+
+
+ k=( 0.333333 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191907 0.034428 0.105204 0.118068 0.250529
+ 0.315236 0.390340 0.401764
+
+
+ k=( 0.222222 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.204849 0.053670 0.107189 0.144669 0.282951
+ 0.329983 0.357365 0.375530
+
+
+ k=( 0.111111 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206815 0.041466 0.122256 0.162241 0.290936
+ 0.327503 0.331164 0.412958
+
+
+ k=( 0.000000 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197716 0.018852 0.130771 0.143527 0.279726
+ 0.324677 0.352250 0.388174
+
+
+ k=( -0.111111 0.333333 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178202 -0.003309 0.083384 0.136821 0.296261
+ 0.329986 0.368373 0.388705
+
+
+ k=( -0.222222 0.333333 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150626 -0.031392 0.050673 0.116533 0.307050
+ 0.341393 0.373721 0.444071
+
+
+ k=( -0.333333 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.126636 -0.058294 0.045961 0.099618 0.290114
+ 0.356309 0.414314 0.436324
+
+
+ k=( 0.555556 0.333333 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140029 -0.041490 0.059811 0.093662 0.280189
+ 0.338490 0.372298 0.469504
+
+
+ k=( 0.444444 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179074 0.000218 0.087892 0.127946 0.298774
+ 0.321273 0.370241 0.395481
+
+
+ k=( 0.333333 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.204980 0.055482 0.106950 0.142685 0.283398
+ 0.329413 0.356783 0.375867
+
+
+ k=( 0.222222 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.221565 0.093652 0.146530 0.148637 0.274960
+ 0.320937 0.344226 0.373327
+
+
+ k=( 0.111111 0.222222 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.227135 0.107574 0.142099 0.175924 0.299484
+ 0.307877 0.309225 0.383852
+
+
+ k=( 0.000000 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.221313 0.087075 0.147367 0.155076 0.276273
+ 0.321713 0.345050 0.373106
+
+
+ k=( -0.111111 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.204470 0.049254 0.106705 0.150746 0.281594
+ 0.330529 0.360245 0.375476
+
+
+ k=( -0.222222 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178332 -0.003289 0.086383 0.133731 0.293960
+ 0.324861 0.372883 0.397136
+
+
+ k=( -0.333333 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150692 -0.047450 0.080298 0.120188 0.297084
+ 0.312471 0.393892 0.436766
+
+
+ k=( 0.555556 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151278 -0.046063 0.081199 0.117964 0.301019
+ 0.308925 0.394744 0.431622
+
+
+ k=( 0.444444 0.111111 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178915 -0.018682 0.114359 0.145170 0.278331
+ 0.325151 0.339238 0.462022
+
+
+ k=( 0.333333 0.111111 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207025 0.043542 0.121940 0.160166 0.290125
+ 0.327994 0.330070 0.413524
+
+
+ k=( 0.222222 0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.227192 0.109679 0.141936 0.173308 0.299522
+ 0.307841 0.309333 0.383664
+
+
+ k=( 0.111111 0.111111 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.236614 0.147283 0.173359 0.178983 0.281504
+ 0.300601 0.304172 0.348385
+
+
+ k=( 0.000000 0.111111 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.234590 0.145943 0.160176 0.171852 0.273027
+ 0.319567 0.323382 0.339831
+
+
+ k=( -0.111111 0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.221239 0.085428 0.144045 0.161208 0.274870
+ 0.317391 0.350008 0.375832
+
+
+ k=( -0.222222 0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197701 0.018546 0.133158 0.142230 0.277627
+ 0.316656 0.359504 0.395883
+
+
+ k=( -0.333333 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168714 -0.037011 0.125585 0.130141 0.272276
+ 0.315662 0.351791 0.446564
+
+
+ k=( 0.555556 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.156077 -0.056035 0.115987 0.134278 0.271867
+ 0.317435 0.343479 0.496466
+
+
+ k=( 0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168974 -0.035959 0.115681 0.139356 0.273839
+ 0.321451 0.343418 0.440496
+
+
+ k=( 0.333333 0.000000 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197962 0.020571 0.129814 0.142966 0.278763
+ 0.323585 0.352039 0.389293
+
+
+ k=( 0.222222 0.000000 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.221376 0.088613 0.146141 0.154663 0.275911
+ 0.321381 0.344923 0.373104
+
+
+ k=( 0.111111 0.000000 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.234589 0.144799 0.162426 0.170850 0.272973
+ 0.320208 0.322636 0.339783
+
+
+ k=( 0.000000 0.000000 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.236471 0.135374 0.177617 0.188989 0.286851
+ 0.297385 0.303408 0.345915
+
+
+ k=( -0.111111 0.000000 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.226900 0.100510 0.142116 0.185948 0.298224
+ 0.305474 0.312483 0.384326
+
+
+ k=( -0.222222 0.000000 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206577 0.040087 0.116890 0.171692 0.290633
+ 0.318940 0.336018 0.415122
+
+
+ k=( -0.333333 0.000000 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178349 -0.020308 0.107294 0.155685 0.279356
+ 0.325013 0.334965 0.463230
+
+
+ k=( -0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155778 -0.056380 0.107490 0.144039 0.273347
+ 0.321861 0.335082 0.495222
+
+
+ k=( 0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150562 -0.046988 0.073655 0.127148 0.296440
+ 0.319103 0.385449 0.431019
+
+
+ k=( 0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178418 -0.002095 0.082337 0.137012 0.294924
+ 0.330242 0.369466 0.387384
+
+
+ k=( 0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.204464 0.049113 0.106849 0.150810 0.281623
+ 0.330598 0.360026 0.375284
+
+
+ k=( 0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.221170 0.083716 0.145527 0.161697 0.275264
+ 0.317594 0.350043 0.375551
+
+
+ k=( 0.000000 -0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.226839 0.098672 0.142759 0.187884 0.298641
+ 0.304080 0.313433 0.384339
+
+
+ k=( -0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.221102 0.082100 0.147102 0.161946 0.275686
+ 0.317874 0.350046 0.375308
+
+
+ k=( -0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.204326 0.047343 0.107514 0.152329 0.281354
+ 0.330756 0.360826 0.375108
+
+
+ k=( -0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178215 -0.003140 0.082489 0.138097 0.293979
+ 0.330963 0.370073 0.387713
+
+
+ k=( -0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150400 -0.047391 0.073641 0.127539 0.295870
+ 0.319600 0.385319 0.432132
+
+
+ k=( -0.444444 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125975 -0.059049 0.043330 0.102843 0.289393
+ 0.361038 0.416648 0.432441
+
+
+ k=( -0.333333 0.222222 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150604 -0.031488 0.050750 0.116560 0.306910
+ 0.341807 0.373391 0.443794
+
+
+ k=( -0.222222 0.222222 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178094 -0.004617 0.087566 0.133595 0.295285
+ 0.324632 0.371787 0.398200
+
+
+ k=( -0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197442 0.016770 0.134231 0.142821 0.278629
+ 0.317230 0.360077 0.394714
+
+
+ k=( 0.000000 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206361 0.037990 0.117708 0.173283 0.291561
+ 0.318664 0.336893 0.414680
+
+
+ k=( 0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.204192 0.045765 0.107942 0.153859 0.281070
+ 0.330711 0.361864 0.375164
+
+
+ k=( 0.222222 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191010 0.025510 0.115598 0.117538 0.249624
+ 0.313013 0.394617 0.409529
+
+
+ k=( -0.333333 -0.222222 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167796 -0.007639 0.082347 0.109110 0.262412
+ 0.301515 0.393985 0.451910
+
+
+ k=( -0.444444 -0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138579 -0.044662 0.056282 0.099926 0.278623
+ 0.338628 0.378956 0.463270
+
+
+ k=( 0.555556 0.333333 -0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.100884 -0.081343 0.046850 0.084187 0.272291
+ 0.328583 0.435893 0.446445
+
+
+ k=( -0.333333 0.333333 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125722 -0.060185 0.047003 0.099579 0.289993
+ 0.357961 0.412709 0.436630
+
+
+ k=( -0.222222 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149796 -0.049739 0.081738 0.120090 0.298557
+ 0.312236 0.395252 0.435348
+
+
+ k=( -0.111111 0.333333 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167962 -0.039223 0.125328 0.131913 0.273198
+ 0.316624 0.352335 0.445283
+
+
+ k=( 0.000000 0.333333 -0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177760 -0.022513 0.107891 0.156920 0.280200
+ 0.326342 0.335022 0.463091
+
+
+ k=( 0.111111 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177791 -0.005357 0.083609 0.139034 0.294350
+ 0.331363 0.369596 0.389429
+
+
+ k=( 0.222222 0.333333 -0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167553 -0.008815 0.082585 0.110089 0.262103
+ 0.301448 0.395309 0.452018
+
+
+ k=( 0.333333 0.333333 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147407 -0.034676 0.083956 0.097975 0.232872
+ 0.273557 0.467545 0.473920
+
+
+ k=( 0.444444 0.333333 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.119266 -0.065188 0.071828 0.081295 0.257034
+ 0.270090 0.458068 0.522986
+
+
+ k=( 0.444444 0.555556 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.120926 -0.062281 0.072692 0.078793 0.258088
+ 0.269535 0.453493 0.522315
+
+
+ k=( 0.333333 0.555556 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139285 -0.043547 0.061057 0.093873 0.280000
+ 0.338744 0.373138 0.470634
+
+
+ k=( 0.222222 0.555556 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150253 -0.048695 0.082477 0.118368 0.301711
+ 0.309403 0.395988 0.431346
+
+
+ k=( 0.111111 0.555556 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154858 -0.058737 0.115989 0.135853 0.272708
+ 0.318496 0.343896 0.497393
+
+
+ k=( 0.000000 0.444444 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154552 -0.059088 0.108017 0.145031 0.274204
+ 0.323858 0.334592 0.496017
+
+
+ k=( 0.111111 0.444444 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149361 -0.050020 0.074910 0.127871 0.296582
+ 0.320099 0.386571 0.431919
+
+
+ k=( 0.222222 0.444444 -0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137821 -0.046643 0.057381 0.100160 0.278502
+ 0.338873 0.379730 0.464485
+
+
+ k=( 0.333333 0.444444 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.118838 -0.065917 0.071790 0.081722 0.256779
+ 0.270244 0.459191 0.522986
+
+
+ k=( 0.444444 0.444444 -0.111111): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.098381 -0.088801 0.071864 0.091396 0.228119
+ 0.258971 0.527562 0.537850
+
+
+ k=( 0.444444 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124036 -0.062952 0.090113 0.092480 0.220623
+ 0.235931 0.530323 0.530551
+
+
+ k=( 0.333333 0.444444 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147914 -0.032846 0.079579 0.100650 0.234767
+ 0.272213 0.464830 0.471806
+
+
+ k=( 0.222222 0.444444 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162733 -0.023644 0.082941 0.117046 0.258878
+ 0.348238 0.382873 0.402207
+
+
+ k=( 0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168120 -0.038613 0.118925 0.137948 0.274084
+ 0.319566 0.347951 0.441547
+
+
+ k=( 0.000000 0.444444 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164866 -0.053513 0.142114 0.154030 0.248248
+ 0.315058 0.328237 0.485659
+
+
+ k=( -0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154674 -0.058945 0.110487 0.142137 0.273523
+ 0.320448 0.339640 0.496460
+
+
+ k=( 0.222222 0.555556 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139354 -0.057077 0.064750 0.122276 0.264289
+ 0.374909 0.389012 0.418397
+
+
+ k=( 0.333333 0.555556 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.119346 -0.065494 0.048643 0.104342 0.242668
+ 0.328087 0.455450 0.460953
+
+
+ k=( 0.555556 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095451 -0.091803 0.069552 0.093796 0.230223
+ 0.256895 0.526665 0.537333
+
+
+ k=( 0.444444 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148237 -0.031768 0.078579 0.100707 0.234946
+ 0.272276 0.463928 0.470480
+
+
+ k=( 0.333333 0.333333 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.174372 0.005241 0.103717 0.106358 0.225037
+ 0.272563 0.455043 0.455439
+
+
+ k=( 0.222222 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191312 0.028502 0.108687 0.121016 0.250915
+ 0.313106 0.392097 0.407015
+
+
+ k=( 0.111111 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197598 0.017907 0.132630 0.142940 0.279295
+ 0.320991 0.356061 0.390723
+
+
+ k=( 0.000000 0.333333 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.193000 -0.003866 0.148498 0.160496 0.255756
+ 0.319226 0.331946 0.480359
+
+
+ k=( -0.111111 0.333333 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178000 -0.021796 0.109896 0.153546 0.279647
+ 0.325740 0.337474 0.461254
+
+
+ k=( -0.222222 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154083 -0.036680 0.058859 0.135628 0.277422
+ 0.371548 0.377557 0.452758
+
+
+ k=( -0.333333 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125969 -0.058189 0.035947 0.116897 0.256676
+ 0.405524 0.428881 0.447388
+
+
+ k=( 0.555556 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.120261 -0.063814 0.047752 0.104407 0.242737
+ 0.328076 0.454129 0.460157
+
+
+ k=( 0.444444 0.222222 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163301 -0.021338 0.080840 0.117240 0.258955
+ 0.348392 0.382282 0.400262
+
+
+ k=( 0.333333 0.222222 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191493 0.030333 0.106630 0.121064 0.251088
+ 0.313527 0.391196 0.405521
+
+
+ k=( 0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.211701 0.076419 0.129769 0.133194 0.245172
+ 0.326717 0.383642 0.383874
+
+
+ k=( 0.111111 0.222222 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.221252 0.085373 0.147903 0.156880 0.275954
+ 0.319709 0.347211 0.373964
+
+
+ k=( 0.000000 0.222222 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.219491 0.064226 0.160523 0.172965 0.269660
+ 0.315734 0.326076 0.419537
+
+
+ k=( -0.111111 0.222222 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206549 0.039537 0.118758 0.169518 0.291017
+ 0.321700 0.335293 0.413793
+
+
+ k=( -0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183491 0.007916 0.072689 0.154073 0.294616
+ 0.351954 0.361939 0.406556
+
+
+ k=( -0.333333 0.222222 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154524 -0.035173 0.057692 0.135806 0.277446
+ 0.370224 0.376267 0.454125
+
+
+ k=( 0.555556 0.222222 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140495 -0.054445 0.063040 0.122503 0.264358
+ 0.373563 0.387063 0.419428
+
+
+ k=( 0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168915 -0.036199 0.116958 0.138285 0.273494
+ 0.319662 0.345761 0.441650
+
+
+ k=( 0.333333 0.111111 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197905 0.020089 0.130772 0.142646 0.278541
+ 0.321713 0.354003 0.390563
+
+
+ k=( 0.222222 0.111111 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.221345 0.087719 0.146632 0.155366 0.275756
+ 0.320330 0.346069 0.373572
+
+
+ k=( 0.111111 0.111111 0.000000): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.234588 0.144207 0.163943 0.169988 0.272940
+ 0.321006 0.321775 0.339754
+
+
+ k=( 0.000000 0.111111 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.236500 0.137605 0.175137 0.188866 0.285500
+ 0.297036 0.304755 0.346408
+
+
+ k=( -0.111111 0.111111 0.000000): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.226961 0.102538 0.141210 0.184128 0.297651
+ 0.307200 0.311331 0.384292
+
+
+ k=( -0.222222 0.111111 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206671 0.040887 0.117374 0.169831 0.290345
+ 0.320381 0.335318 0.414657
+
+
+ k=( -0.333333 0.111111 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178467 -0.019946 0.108274 0.154016 0.279069
+ 0.324662 0.336251 0.462298
+
+
+ k=( -0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155837 -0.056309 0.108700 0.142617 0.272997
+ 0.320173 0.337603 0.495395
+
+
+ k=( -0.444444 0.000000 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165879 -0.051040 0.141000 0.153768 0.247534
+ 0.313788 0.327558 0.484801
+
+
+ k=( -0.333333 0.000000 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.193403 -0.001916 0.147277 0.160150 0.254975
+ 0.317998 0.331315 0.480614
+
+
+ k=( -0.222222 0.000000 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.219626 0.066135 0.159047 0.172433 0.268729
+ 0.314969 0.325931 0.420360
+
+
+ k=( -0.111111 0.000000 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.236529 0.139965 0.173155 0.188067 0.284280
+ 0.297270 0.305438 0.346888
+
+
+ k=( 0.000000 0.000000 0.000000): 259 3-d basis functions
+ the 8 eigenvalues are:
+ -0.242293 0.180103 0.186095 0.198929 0.283484
+ 0.290094 0.293561 0.303215
+
+
+ fermi energy and band-weighting factors:
+
+FERMIE:
+ first approx. to ef (T=0) : 0.198929 htr (energy of the highest occ. eigenvalue)
+ number of occ. states (T=0) : 1460
+ first approx. to seigv (T=0) : 0.059920 htr
+ sum of weights of occ. states : 4.000000
+ sum of semicore eigenvalues : 0.000000 htr
+ sum of semicore charge : 0.000000 e
+
+
+
+FERHIS: Fermi-Energy by histogram:
+
+ bandgap : 0.020997 htr
+ charge neutrality (T=0) : 0.000000 (zero if the highest occ. eigenvalue is "entirely" occupied)
+
+ no eigenvalues within 8 tkb of ef reverts to the t=0 k method.
+ number of occ. states : 1460
+ sum of the valence weights : 4.000000
+ entropy : 0.000000 *kb htr/K = 0.00000 htr/K
+
+ sum of val. single particle energies: 0.0599196806 htr
+
+
+
+ valence density: spin= 1
+
+ l-like charge
+ atom s p d f total
+ --> 1 0.90269 1.19141 0.08502 0.00643 2.18738
+ --> 2 0.90269 1.19141 0.08502 0.00643 2.18738
+ Energy Parameters for spin: 1
+ Max. mismatch of energy parameters: 0.000000
+
+ energy parameters for window 1
+ atom s p d f
+ --> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+ --> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+
+ total charge for spin 1= 8.000000
+ interst. charge = 3.625249
+ mt charge= 2.187376 2.187376
+
+ total charge = 8.000000
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2192 2.
+ 2. 0. 0.5 -4.7240 2.
+ 2. 1. 0.5 -3.1247 2.
+ 2. 1. 1.5 -3.1010 4.
+ atom type 1 (spin 1)
+ kinetic energy= 0.285340112132E+03 sum of the eigenvalues= -0.158539689849E+03
+ 0.00180266 electrons lost from core.
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2192 2.
+ 2. 0. 0.5 -4.7240 2.
+ 2. 1. 0.5 -3.1247 2.
+ 2. 1. 1.5 -3.1010 4.
+ atom type 2 (spin 1)
+ kinetic energy= 0.285340112128E+03 sum of the eigenvalues= -0.158539689849E+03
+ 0.00180266 electrons lost from core.
+
+ alpha= 1.39411 acoff= 0.09759
+
+ alpha= 1.39411 acoff= 0.09759
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.628753
+ mt charge= 12.185624 12.185624
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.628753
+ mt charge= 12.185624 12.185624
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+
+ t o t a l e n e r g y
+
+ sum of eigenvalues = -317.0194600166
+
+ density-coulomb potential int -845.0633861465
+
+ density-effective potential i -898.9249169654
+
+ charge density-ex.-corr.energ -41.7055509411
+
+ FORCES: EQUATION A3 FOR ATOM TYPE 1
+ FX_A3= -0.016031 0.000000 FY_A3= -0.010270 0.000000 FZ_A3= -0.003931 0.000000
+ FORCES: EQUATION A3 FOR ATOM TYPE 2
+ FX_A3= 0.016031 0.000000 FY_A3= 0.010270 0.000000 FZ_A3= 0.003931 0.000000
+
+ el.-nucl. inter. diff. m.t. 342.3024318270
+
+ Madelung term for atom type: -6.5697768373
+
+ el.-nucl. inter. diff. m.t. 342.3024318270
+
+ Madelung term for atom type: -6.5697768373
+
+
+ ----> total energy= -580.0762043942 htr
+
+ ***** TOTAL FORCES ON ATOMS *****
+
+ TOTAL FORCE FOR ATOM TYPE= 1 X= 1.292 Y= 1.292 Z= 1.292
+ FX_TOT=-0.016031 FY_TOT=-0.010270 FZ_TOT=-0.003931
+ TOTAL FORCE FOR ATOM TYPE= 2 X= -1.369 Y= -1.344 Z= -1.318
+ FX_TOT= 0.016031 FY_TOT= 0.010270 FZ_TOT= 0.003931
+eps_force= 0.00001max= 0.01603
+
+
+ ---->(tkb*entropy) TS= 0.0000000000 htr
+
+
+ ----> free energy= -580.0762043942 htr
+
+
+ extrapolation for T->0
+ ----> total electron energy= -580.0762043942 htr
+ wrtdop title:alpha Si ordered*
+ wrtdop title:alpha Si ordered*
+
+----> distance of charge densities for spin 1 it= 1: 6.764971 me/bohr**3
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.769496
+ mt charge= 12.115252 12.115252
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.769496
+ mt charge= 12.115252 12.115252
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+ ******* it= 1 is completed********
+
+
+
+ it= 2
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.769496
+ mt charge= 12.115252 12.115252
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.769496
+ mt charge= 12.115252 12.115252
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+ p o t e n t i a l g e n e r a t o r
+
+
+ multipole moments for atom type= 1
+
+ l m original plane wave
+ 0 0 -0.53168E+00 0.00000E+00 0.75573E+00 -0.83824E-16
+ 1 0 0.11168E-02 0.00000E+00 0.11020E-02 -0.45268E-16
+ 1 1 -0.31664E-02 0.20316E-02 -0.31183E-02 0.20012E-02
+ 1 -1 0.31664E-02 0.20316E-02 0.31183E-02 0.20012E-02
+ 1 1 -0.31664E-02 0.20316E-02 -0.31183E-02 0.20012E-02
+ 1 -1 0.31664E-02 0.20316E-02 0.31183E-02 0.20012E-02
+ 2 0 0.21336E-03 0.00000E+00 0.21211E-03 0.25831E-18
+ 2 1 0.55812E-02 -0.84695E-02 0.55494E-02 -0.84198E-02
+ 2 -1 -0.55812E-02 -0.84695E-02 -0.55494E-02 -0.84198E-02
+ 2 2 -0.11857E-03 0.26137E-02 -0.11788E-03 0.26014E-02
+ 2 -2 -0.11857E-03 -0.26137E-02 -0.11788E-03 -0.26014E-02
+ 2 1 0.55812E-02 -0.84695E-02 0.55494E-02 -0.84198E-02
+ 2 -1 -0.55812E-02 -0.84695E-02 -0.55494E-02 -0.84198E-02
+ 2 2 -0.11857E-03 0.26137E-02 -0.11788E-03 0.26014E-02
+ 2 -2 -0.11857E-03 -0.26137E-02 -0.11788E-03 -0.26014E-02
+ 3 0 -0.33423E-02 0.00000E+00 -0.33284E-02 -0.61285E-16
+ 3 1 -0.44025E-02 0.29386E-02 -0.43814E-02 0.29247E-02
+ 3 -1 0.44025E-02 0.29386E-02 0.43814E-02 0.29247E-02
+ 3 2 -0.41484E-05 0.15292E+00 -0.41048E-05 0.15252E+00
+ 3 -2 -0.41484E-05 -0.15292E+00 -0.41048E-05 -0.15252E+00
+ 3 3 0.56707E-02 0.37709E-02 0.56436E-02 0.37532E-02
+ 3 -3 -0.56707E-02 0.37709E-02 -0.56436E-02 0.37532E-02
+ 3 1 -0.44025E-02 0.29386E-02 -0.43814E-02 0.29247E-02
+ 3 -1 0.44025E-02 0.29386E-02 0.43814E-02 0.29247E-02
+ 3 2 -0.41484E-05 0.15292E+00 -0.41048E-05 0.15252E+00
+ 3 -2 -0.41484E-05 -0.15292E+00 -0.41048E-05 -0.15252E+00
+ 3 3 0.56707E-02 0.37709E-02 0.56436E-02 0.37532E-02
+ 3 -3 -0.56707E-02 0.37709E-02 -0.56436E-02 0.37532E-02
+ 4 0 -0.11070E+00 0.00000E+00 -0.11047E+00 0.37641E-16
+ 4 1 -0.18150E-03 0.35670E-03 -0.17806E-03 0.35111E-03
+ 4 -1 0.18150E-03 0.35670E-03 0.17806E-03 0.35111E-03
+ 4 2 -0.16611E-03 -0.11323E-03 -0.16562E-03 -0.11625E-03
+ 4 -2 -0.16611E-03 0.11323E-03 -0.16562E-03 0.11625E-03
+ 4 3 -0.52305E-03 -0.96798E-03 -0.51372E-03 -0.95304E-03
+ 4 -3 0.52305E-03 -0.96798E-03 0.51372E-03 -0.95304E-03
+ 4 4 -0.65877E-01 -0.46457E-05 -0.65745E-01 -0.46189E-05
+ 4 -4 -0.65877E-01 0.46457E-05 -0.65745E-01 0.46189E-05
+ 4 1 -0.18150E-03 0.35670E-03 -0.17806E-03 0.35111E-03
+ 4 -1 0.18150E-03 0.35670E-03 0.17806E-03 0.35111E-03
+ 4 2 -0.16611E-03 -0.11323E-03 -0.16562E-03 -0.11625E-03
+ 4 -2 -0.16611E-03 0.11323E-03 -0.16562E-03 0.11625E-03
+ 4 3 -0.52305E-03 -0.96798E-03 -0.51372E-03 -0.95304E-03
+ 4 -3 0.52305E-03 -0.96798E-03 0.51372E-03 -0.95304E-03
+ 4 4 -0.65877E-01 -0.46457E-05 -0.65745E-01 -0.46189E-05
+ 4 -4 -0.65877E-01 0.46457E-05 -0.65745E-01 0.46189E-05
+ 5 0 0.23980E-02 0.00000E+00 0.23950E-02 -0.32810E-16
+ 5 1 0.27180E-02 -0.17128E-02 0.27099E-02 -0.17075E-02
+ 5 -1 -0.27180E-02 -0.17128E-02 -0.27099E-02 -0.17075E-02
+ 5 2 0.27486E-05 0.29781E-03 0.27421E-05 0.29711E-03
+ 5 -2 0.27486E-05 -0.29781E-03 0.27421E-05 -0.29711E-03
+ 5 3 0.88952E-02 0.58943E-02 0.88783E-02 0.58830E-02
+ 5 -3 -0.88952E-02 0.58943E-02 -0.88783E-02 0.58830E-02
+ 5 4 -0.24789E-02 -0.23414E-03 -0.24731E-02 -0.23359E-03
+ 5 -4 -0.24789E-02 0.23414E-03 -0.24731E-02 0.23359E-03
+ 5 5 -0.13459E-02 0.96978E-03 -0.13462E-02 0.96982E-03
+ 5 -5 0.13459E-02 0.96978E-03 0.13462E-02 0.96982E-03
+ 5 1 0.27180E-02 -0.17128E-02 0.27099E-02 -0.17075E-02
+ 5 -1 -0.27180E-02 -0.17128E-02 -0.27099E-02 -0.17075E-02
+ 5 2 0.27486E-05 0.29781E-03 0.27421E-05 0.29711E-03
+ 5 -2 0.27486E-05 -0.29781E-03 0.27421E-05 -0.29711E-03
+ 5 3 0.88952E-02 0.58943E-02 0.88783E-02 0.58830E-02
+ 5 -3 -0.88952E-02 0.58943E-02 -0.88783E-02 0.58830E-02
+ 5 4 -0.24789E-02 -0.23414E-03 -0.24731E-02 -0.23359E-03
+ 5 -4 -0.24789E-02 0.23414E-03 -0.24731E-02 0.23359E-03
+ 5 5 -0.13459E-02 0.96978E-03 -0.13462E-02 0.96982E-03
+ 5 -5 0.13459E-02 0.96978E-03 0.13462E-02 0.96982E-03
+ 6 0 0.48403E-01 0.00000E+00 0.48352E-01 0.63616E-16
+ 6 1 -0.31719E-02 0.48008E-02 -0.31691E-02 0.47967E-02
+ 6 -1 0.31719E-02 0.48008E-02 0.31691E-02 0.47967E-02
+ 6 2 0.48902E-04 -0.27202E-02 0.48849E-04 -0.27172E-02
+ 6 -2 0.48902E-04 0.27202E-02 0.48849E-04 0.27172E-02
+ 6 3 -0.18202E-02 -0.26492E-02 -0.18182E-02 -0.26463E-02
+ 6 -3 0.18202E-02 -0.26492E-02 0.18182E-02 -0.26463E-02
+ 6 4 -0.90868E-01 -0.40879E-05 -0.90773E-01 -0.40928E-05
+ 6 -4 -0.90868E-01 0.40879E-05 -0.90773E-01 0.40928E-05
+ 6 5 -0.44450E-02 0.66261E-02 -0.44405E-02 0.66196E-02
+ 6 -5 0.44450E-02 0.66261E-02 0.44405E-02 0.66196E-02
+ 6 6 0.72564E-04 -0.11078E-02 0.72486E-04 -0.11068E-02
+ 6 -6 0.72564E-04 0.11078E-02 0.72486E-04 0.11068E-02
+ 6 1 -0.31719E-02 0.48008E-02 -0.31691E-02 0.47967E-02
+ 6 -1 0.31719E-02 0.48008E-02 0.31691E-02 0.47967E-02
+ 6 2 0.48902E-04 -0.27202E-02 0.48849E-04 -0.27172E-02
+ 6 -2 0.48902E-04 0.27202E-02 0.48849E-04 0.27172E-02
+ 6 3 -0.18202E-02 -0.26492E-02 -0.18182E-02 -0.26463E-02
+ 6 -3 0.18202E-02 -0.26492E-02 0.18182E-02 -0.26463E-02
+ 6 4 -0.90868E-01 -0.40879E-05 -0.90773E-01 -0.40928E-05
+ 6 -4 -0.90868E-01 0.40879E-05 -0.90773E-01 0.40928E-05
+ 6 5 -0.44450E-02 0.66261E-02 -0.44405E-02 0.66196E-02
+ 6 -5 0.44450E-02 0.66261E-02 0.44405E-02 0.66196E-02
+ 6 6 0.72564E-04 -0.11078E-02 0.72486E-04 -0.11068E-02
+ 6 -6 0.72564E-04 0.11078E-02 0.72486E-04 0.11068E-02
+ 7 0 0.88986E-03 0.00000E+00 0.88899E-03 0.25616E-15
+ 7 1 0.20516E-02 -0.14228E-02 0.20510E-02 -0.14224E-02
+ 7 -1 -0.20516E-02 -0.14228E-02 -0.20510E-02 -0.14224E-02
+ 7 2 0.17284E-05 -0.58862E-01 0.17279E-05 -0.58869E-01
+ 7 -2 0.17284E-05 0.58862E-01 0.17279E-05 0.58869E-01
+ 7 3 -0.50763E-03 -0.33312E-03 -0.50675E-03 -0.33254E-03
+ 7 -3 0.50763E-03 -0.33312E-03 0.50675E-03 -0.33254E-03
+ 7 4 0.10787E-02 -0.17516E-03 0.10788E-02 -0.17520E-03
+ 7 -4 0.10787E-02 0.17516E-03 0.10788E-02 0.17520E-03
+ 7 5 -0.10560E-02 0.75554E-03 -0.10572E-02 0.75638E-03
+ 7 -5 0.10560E-02 0.75554E-03 0.10572E-02 0.75638E-03
+ 7 6 0.36163E-05 -0.53844E-01 0.36130E-05 -0.53850E-01
+ 7 -6 0.36163E-05 0.53844E-01 0.36130E-05 0.53850E-01
+ 7 7 -0.18749E-02 -0.12821E-02 -0.18738E-02 -0.12813E-02
+ 7 -7 0.18749E-02 -0.12821E-02 0.18738E-02 -0.12813E-02
+ 7 1 0.20516E-02 -0.14228E-02 0.20510E-02 -0.14224E-02
+ 7 -1 -0.20516E-02 -0.14228E-02 -0.20510E-02 -0.14224E-02
+ 7 2 0.17284E-05 -0.58862E-01 0.17279E-05 -0.58869E-01
+ 7 -2 0.17284E-05 0.58862E-01 0.17279E-05 0.58869E-01
+ 7 3 -0.50763E-03 -0.33312E-03 -0.50675E-03 -0.33254E-03
+ 7 -3 0.50763E-03 -0.33312E-03 0.50675E-03 -0.33254E-03
+ 7 4 0.10787E-02 -0.17516E-03 0.10788E-02 -0.17520E-03
+ 7 -4 0.10787E-02 0.17516E-03 0.10788E-02 0.17520E-03
+ 7 5 -0.10560E-02 0.75554E-03 -0.10572E-02 0.75638E-03
+ 7 -5 0.10560E-02 0.75554E-03 0.10572E-02 0.75638E-03
+ 7 6 0.36163E-05 -0.53844E-01 0.36130E-05 -0.53850E-01
+ 7 -6 0.36163E-05 0.53844E-01 0.36130E-05 0.53850E-01
+ 7 7 -0.18749E-02 -0.12821E-02 -0.18738E-02 -0.12813E-02
+ 7 -7 0.18749E-02 -0.12821E-02 0.18738E-02 -0.12813E-02
+ 8 0 0.22682E-01 0.00000E+00 0.22914E-01 -0.48018E-16
+ 8 1 0.48933E-03 -0.78042E-03 0.48600E-03 -0.77503E-03
+ 8 -1 -0.48933E-03 -0.78042E-03 -0.48600E-03 -0.77503E-03
+ 8 2 0.54869E-04 0.15227E-02 0.55409E-04 0.15402E-02
+ 8 -2 0.54869E-04 -0.15227E-02 0.55409E-04 -0.15402E-02
+ 8 3 -0.19102E-03 -0.21918E-03 -0.20358E-03 -0.23830E-03
+ 8 -3 0.19102E-03 -0.21918E-03 0.20358E-03 -0.23830E-03
+ 8 4 0.83217E-02 0.32103E-05 0.84089E-02 0.32110E-05
+ 8 -4 0.83217E-02 -0.32103E-05 0.84089E-02 -0.32110E-05
+ 8 5 -0.29937E-02 0.45029E-02 -0.30173E-02 0.45379E-02
+ 8 -5 0.29937E-02 0.45029E-02 0.30173E-02 0.45379E-02
+ 8 6 0.15261E-03 -0.82179E-03 0.15282E-03 -0.82448E-03
+ 8 -6 0.15261E-03 0.82179E-03 0.15282E-03 0.82448E-03
+ 8 7 -0.14758E-02 -0.21533E-02 -0.15005E-02 -0.21907E-02
+ 8 -7 0.14758E-02 -0.21533E-02 0.15005E-02 -0.21907E-02
+ 8 8 0.12812E-01 0.13397E-07 0.12944E-01 -0.23197E-07
+ 8 -8 0.12812E-01 -0.13397E-07 0.12944E-01 0.23197E-07
+ 8 1 0.48933E-03 -0.78042E-03 0.48600E-03 -0.77503E-03
+ 8 -1 -0.48933E-03 -0.78042E-03 -0.48600E-03 -0.77503E-03
+ 8 2 0.54869E-04 0.15227E-02 0.55409E-04 0.15402E-02
+ 8 -2 0.54869E-04 -0.15227E-02 0.55409E-04 -0.15402E-02
+ 8 3 -0.19102E-03 -0.21918E-03 -0.20358E-03 -0.23830E-03
+ 8 -3 0.19102E-03 -0.21918E-03 0.20358E-03 -0.23830E-03
+ 8 4 0.83217E-02 0.32103E-05 0.84089E-02 0.32110E-05
+ 8 -4 0.83217E-02 -0.32103E-05 0.84089E-02 -0.32110E-05
+ 8 5 -0.29937E-02 0.45029E-02 -0.30173E-02 0.45379E-02
+ 8 -5 0.29937E-02 0.45029E-02 0.30173E-02 0.45379E-02
+ 8 6 0.15261E-03 -0.82179E-03 0.15282E-03 -0.82448E-03
+ 8 -6 0.15261E-03 0.82179E-03 0.15282E-03 0.82448E-03
+ 8 7 -0.14758E-02 -0.21533E-02 -0.15005E-02 -0.21907E-02
+ 8 -7 0.14758E-02 -0.21533E-02 0.15005E-02 -0.21907E-02
+ 8 8 0.12812E-01 0.13397E-07 0.12944E-01 -0.23197E-07
+ 8 -8 0.12812E-01 -0.13397E-07 0.12944E-01 0.23197E-07
+
+ multipole moments for atom type= 2
+
+ l m original plane wave
+ 0 0 -0.53168E+00 0.00000E+00 0.75573E+00 -0.81105E-16
+ 1 0 -0.11168E-02 0.00000E+00 -0.11020E-02 0.36856E-16
+ 1 1 0.31664E-02 -0.20316E-02 0.31183E-02 -0.20012E-02
+ 1 -1 -0.31664E-02 -0.20316E-02 -0.31183E-02 -0.20012E-02
+ 1 1 0.31664E-02 -0.20316E-02 0.31183E-02 -0.20012E-02
+ 1 -1 -0.31664E-02 -0.20316E-02 -0.31183E-02 -0.20012E-02
+ 2 0 0.21336E-03 0.00000E+00 0.21212E-03 0.37056E-17
+ 2 1 0.55812E-02 -0.84695E-02 0.55494E-02 -0.84198E-02
+ 2 -1 -0.55812E-02 -0.84695E-02 -0.55494E-02 -0.84198E-02
+ 2 2 -0.11858E-03 0.26137E-02 -0.11789E-03 0.26014E-02
+ 2 -2 -0.11858E-03 -0.26137E-02 -0.11789E-03 -0.26014E-02
+ 2 1 0.55812E-02 -0.84695E-02 0.55494E-02 -0.84198E-02
+ 2 -1 -0.55812E-02 -0.84695E-02 -0.55494E-02 -0.84198E-02
+ 2 2 -0.11858E-03 0.26137E-02 -0.11789E-03 0.26014E-02
+ 2 -2 -0.11858E-03 -0.26137E-02 -0.11789E-03 -0.26014E-02
+ 3 0 0.33423E-02 0.00000E+00 0.33284E-02 -0.16314E-16
+ 3 1 0.44025E-02 -0.29386E-02 0.43814E-02 -0.29247E-02
+ 3 -1 -0.44025E-02 -0.29386E-02 -0.43814E-02 -0.29247E-02
+ 3 2 0.41450E-05 -0.15292E+00 0.41019E-05 -0.15252E+00
+ 3 -2 0.41450E-05 0.15292E+00 0.41019E-05 0.15252E+00
+ 3 3 -0.56707E-02 -0.37709E-02 -0.56436E-02 -0.37532E-02
+ 3 -3 0.56707E-02 -0.37709E-02 0.56436E-02 -0.37532E-02
+ 3 1 0.44025E-02 -0.29386E-02 0.43814E-02 -0.29247E-02
+ 3 -1 -0.44025E-02 -0.29386E-02 -0.43814E-02 -0.29247E-02
+ 3 2 0.41450E-05 -0.15292E+00 0.41019E-05 -0.15252E+00
+ 3 -2 0.41450E-05 0.15292E+00 0.41019E-05 0.15252E+00
+ 3 3 -0.56707E-02 -0.37709E-02 -0.56436E-02 -0.37532E-02
+ 3 -3 0.56707E-02 -0.37709E-02 0.56436E-02 -0.37532E-02
+ 4 0 -0.11070E+00 0.00000E+00 -0.11047E+00 0.15388E-15
+ 4 1 -0.18150E-03 0.35671E-03 -0.17806E-03 0.35111E-03
+ 4 -1 0.18150E-03 0.35671E-03 0.17806E-03 0.35111E-03
+ 4 2 -0.16612E-03 -0.11322E-03 -0.16563E-03 -0.11624E-03
+ 4 -2 -0.16612E-03 0.11322E-03 -0.16563E-03 0.11624E-03
+ 4 3 -0.52306E-03 -0.96799E-03 -0.51372E-03 -0.95304E-03
+ 4 -3 0.52306E-03 -0.96799E-03 0.51372E-03 -0.95304E-03
+ 4 4 -0.65877E-01 -0.46350E-05 -0.65744E-01 -0.46080E-05
+ 4 -4 -0.65877E-01 0.46350E-05 -0.65744E-01 0.46080E-05
+ 4 1 -0.18150E-03 0.35671E-03 -0.17806E-03 0.35111E-03
+ 4 -1 0.18150E-03 0.35671E-03 0.17806E-03 0.35111E-03
+ 4 2 -0.16612E-03 -0.11322E-03 -0.16563E-03 -0.11624E-03
+ 4 -2 -0.16612E-03 0.11322E-03 -0.16563E-03 0.11624E-03
+ 4 3 -0.52306E-03 -0.96799E-03 -0.51372E-03 -0.95304E-03
+ 4 -3 0.52306E-03 -0.96799E-03 0.51372E-03 -0.95304E-03
+ 4 4 -0.65877E-01 -0.46350E-05 -0.65744E-01 -0.46080E-05
+ 4 -4 -0.65877E-01 0.46350E-05 -0.65744E-01 0.46080E-05
+ 5 0 -0.23980E-02 0.00000E+00 -0.23950E-02 -0.11828E-15
+ 5 1 -0.27180E-02 0.17128E-02 -0.27099E-02 0.17075E-02
+ 5 -1 0.27180E-02 0.17128E-02 0.27099E-02 0.17075E-02
+ 5 2 -0.27479E-05 -0.29782E-03 -0.27411E-05 -0.29713E-03
+ 5 -2 -0.27479E-05 0.29782E-03 -0.27411E-05 0.29713E-03
+ 5 3 -0.88952E-02 -0.58943E-02 -0.88783E-02 -0.58830E-02
+ 5 -3 0.88952E-02 -0.58943E-02 0.88783E-02 -0.58830E-02
+ 5 4 0.24789E-02 0.23416E-03 0.24731E-02 0.23361E-03
+ 5 -4 0.24789E-02 -0.23416E-03 0.24731E-02 -0.23361E-03
+ 5 5 0.13458E-02 -0.96978E-03 0.13460E-02 -0.96982E-03
+ 5 -5 -0.13458E-02 -0.96978E-03 -0.13460E-02 -0.96982E-03
+ 5 1 -0.27180E-02 0.17128E-02 -0.27099E-02 0.17075E-02
+ 5 -1 0.27180E-02 0.17128E-02 0.27099E-02 0.17075E-02
+ 5 2 -0.27479E-05 -0.29782E-03 -0.27411E-05 -0.29713E-03
+ 5 -2 -0.27479E-05 0.29782E-03 -0.27411E-05 0.29713E-03
+ 5 3 -0.88952E-02 -0.58943E-02 -0.88783E-02 -0.58830E-02
+ 5 -3 0.88952E-02 -0.58943E-02 0.88783E-02 -0.58830E-02
+ 5 4 0.24789E-02 0.23416E-03 0.24731E-02 0.23361E-03
+ 5 -4 0.24789E-02 -0.23416E-03 0.24731E-02 -0.23361E-03
+ 5 5 0.13458E-02 -0.96978E-03 0.13460E-02 -0.96982E-03
+ 5 -5 -0.13458E-02 -0.96978E-03 -0.13460E-02 -0.96982E-03
+ 6 0 0.48403E-01 0.00000E+00 0.48352E-01 0.11314E-15
+ 6 1 -0.31719E-02 0.48008E-02 -0.31691E-02 0.47967E-02
+ 6 -1 0.31719E-02 0.48008E-02 0.31691E-02 0.47967E-02
+ 6 2 0.48919E-04 -0.27202E-02 0.48865E-04 -0.27172E-02
+ 6 -2 0.48919E-04 0.27202E-02 0.48865E-04 0.27172E-02
+ 6 3 -0.18202E-02 -0.26492E-02 -0.18182E-02 -0.26462E-02
+ 6 -3 0.18202E-02 -0.26492E-02 0.18182E-02 -0.26462E-02
+ 6 4 -0.90868E-01 -0.40691E-05 -0.90773E-01 -0.40737E-05
+ 6 -4 -0.90868E-01 0.40691E-05 -0.90773E-01 0.40737E-05
+ 6 5 -0.44450E-02 0.66261E-02 -0.44405E-02 0.66196E-02
+ 6 -5 0.44450E-02 0.66261E-02 0.44405E-02 0.66196E-02
+ 6 6 0.72530E-04 -0.11078E-02 0.72450E-04 -0.11068E-02
+ 6 -6 0.72530E-04 0.11078E-02 0.72450E-04 0.11068E-02
+ 6 1 -0.31719E-02 0.48008E-02 -0.31691E-02 0.47967E-02
+ 6 -1 0.31719E-02 0.48008E-02 0.31691E-02 0.47967E-02
+ 6 2 0.48919E-04 -0.27202E-02 0.48865E-04 -0.27172E-02
+ 6 -2 0.48919E-04 0.27202E-02 0.48865E-04 0.27172E-02
+ 6 3 -0.18202E-02 -0.26492E-02 -0.18182E-02 -0.26462E-02
+ 6 -3 0.18202E-02 -0.26492E-02 0.18182E-02 -0.26462E-02
+ 6 4 -0.90868E-01 -0.40691E-05 -0.90773E-01 -0.40737E-05
+ 6 -4 -0.90868E-01 0.40691E-05 -0.90773E-01 0.40737E-05
+ 6 5 -0.44450E-02 0.66261E-02 -0.44405E-02 0.66196E-02
+ 6 -5 0.44450E-02 0.66261E-02 0.44405E-02 0.66196E-02
+ 6 6 0.72530E-04 -0.11078E-02 0.72450E-04 -0.11068E-02
+ 6 -6 0.72530E-04 0.11078E-02 0.72450E-04 0.11068E-02
+ 7 0 -0.88984E-03 0.00000E+00 -0.88897E-03 -0.10417E-16
+ 7 1 -0.20516E-02 0.14228E-02 -0.20510E-02 0.14224E-02
+ 7 -1 0.20516E-02 0.14228E-02 0.20510E-02 0.14224E-02
+ 7 2 -0.17221E-05 0.58862E-01 -0.17214E-05 0.58869E-01
+ 7 -2 -0.17221E-05 -0.58862E-01 -0.17214E-05 -0.58869E-01
+ 7 3 0.50768E-03 0.33312E-03 0.50680E-03 0.33254E-03
+ 7 -3 -0.50768E-03 0.33312E-03 -0.50680E-03 0.33254E-03
+ 7 4 -0.10787E-02 0.17515E-03 -0.10788E-02 0.17519E-03
+ 7 -4 -0.10787E-02 -0.17515E-03 -0.10788E-02 -0.17519E-03
+ 7 5 0.10559E-02 -0.75554E-03 0.10572E-02 -0.75639E-03
+ 7 -5 -0.10559E-02 -0.75554E-03 -0.10572E-02 -0.75639E-03
+ 7 6 -0.35853E-05 0.53844E-01 -0.35813E-05 0.53850E-01
+ 7 -6 -0.35853E-05 -0.53844E-01 -0.35813E-05 -0.53850E-01
+ 7 7 0.18749E-02 0.12820E-02 0.18737E-02 0.12813E-02
+ 7 -7 -0.18749E-02 0.12820E-02 -0.18737E-02 0.12813E-02
+ 7 1 -0.20516E-02 0.14228E-02 -0.20510E-02 0.14224E-02
+ 7 -1 0.20516E-02 0.14228E-02 0.20510E-02 0.14224E-02
+ 7 2 -0.17221E-05 0.58862E-01 -0.17214E-05 0.58869E-01
+ 7 -2 -0.17221E-05 -0.58862E-01 -0.17214E-05 -0.58869E-01
+ 7 3 0.50768E-03 0.33312E-03 0.50680E-03 0.33254E-03
+ 7 -3 -0.50768E-03 0.33312E-03 -0.50680E-03 0.33254E-03
+ 7 4 -0.10787E-02 0.17515E-03 -0.10788E-02 0.17519E-03
+ 7 -4 -0.10787E-02 -0.17515E-03 -0.10788E-02 -0.17519E-03
+ 7 5 0.10559E-02 -0.75554E-03 0.10572E-02 -0.75639E-03
+ 7 -5 -0.10559E-02 -0.75554E-03 -0.10572E-02 -0.75639E-03
+ 7 6 -0.35853E-05 0.53844E-01 -0.35813E-05 0.53850E-01
+ 7 -6 -0.35853E-05 -0.53844E-01 -0.35813E-05 -0.53850E-01
+ 7 7 0.18749E-02 0.12820E-02 0.18737E-02 0.12813E-02
+ 7 -7 -0.18749E-02 0.12820E-02 -0.18737E-02 0.12813E-02
+ 8 0 0.22682E-01 0.00000E+00 0.22914E-01 -0.53942E-15
+ 8 1 0.48932E-03 -0.78045E-03 0.48599E-03 -0.77507E-03
+ 8 -1 -0.48932E-03 -0.78045E-03 -0.48599E-03 -0.77507E-03
+ 8 2 0.54861E-04 0.15227E-02 0.55402E-04 0.15402E-02
+ 8 -2 0.54861E-04 -0.15227E-02 0.55402E-04 -0.15402E-02
+ 8 3 -0.19104E-03 -0.21919E-03 -0.20360E-03 -0.23831E-03
+ 8 -3 0.19104E-03 -0.21919E-03 0.20360E-03 -0.23831E-03
+ 8 4 0.83216E-02 0.32161E-05 0.84088E-02 0.32185E-05
+ 8 -4 0.83216E-02 -0.32161E-05 0.84088E-02 -0.32185E-05
+ 8 5 -0.29937E-02 0.45028E-02 -0.30173E-02 0.45378E-02
+ 8 -5 0.29937E-02 0.45028E-02 0.30173E-02 0.45378E-02
+ 8 6 0.15262E-03 -0.82179E-03 0.15282E-03 -0.82448E-03
+ 8 -6 0.15262E-03 0.82179E-03 0.15282E-03 0.82448E-03
+ 8 7 -0.14758E-02 -0.21533E-02 -0.15005E-02 -0.21906E-02
+ 8 -7 0.14758E-02 -0.21533E-02 0.15005E-02 -0.21906E-02
+ 8 8 0.12812E-01 0.10336E-07 0.12944E-01 -0.26826E-07
+ 8 -8 0.12812E-01 -0.10336E-07 0.12944E-01 0.26826E-07
+ 8 1 0.48932E-03 -0.78045E-03 0.48599E-03 -0.77507E-03
+ 8 -1 -0.48932E-03 -0.78045E-03 -0.48599E-03 -0.77507E-03
+ 8 2 0.54861E-04 0.15227E-02 0.55402E-04 0.15402E-02
+ 8 -2 0.54861E-04 -0.15227E-02 0.55402E-04 -0.15402E-02
+ 8 3 -0.19104E-03 -0.21919E-03 -0.20360E-03 -0.23831E-03
+ 8 -3 0.19104E-03 -0.21919E-03 0.20360E-03 -0.23831E-03
+ 8 4 0.83216E-02 0.32161E-05 0.84088E-02 0.32185E-05
+ 8 -4 0.83216E-02 -0.32161E-05 0.84088E-02 -0.32185E-05
+ 8 5 -0.29937E-02 0.45028E-02 -0.30173E-02 0.45378E-02
+ 8 -5 0.29937E-02 0.45028E-02 0.30173E-02 0.45378E-02
+ 8 6 0.15262E-03 -0.82179E-03 0.15282E-03 -0.82448E-03
+ 8 -6 0.15262E-03 0.82179E-03 0.15282E-03 0.82448E-03
+ 8 7 -0.14758E-02 -0.21533E-02 -0.15005E-02 -0.21906E-02
+ 8 -7 0.14758E-02 -0.21533E-02 0.15005E-02 -0.21906E-02
+ 8 8 0.12812E-01 0.10336E-07 0.12944E-01 -0.26826E-07
+ 8 -8 0.12812E-01 -0.10336E-07 0.12944E-01 0.26826E-07
+
+ integral of pseudo charge density inside the slab= 0.000000 0.000000
+
+ coulomb potential in the interstitial region:
+
+ density-coulomb potential integrals
+
+
+ interstitial : 0.8216145930
+
+ muffin tin spheres : -845.8456499343
+
+ total density-coulomb potenti -845.0240353414
+ wrtdop title:alpha Si ordered*
+
+ interstitial potential average (vbar) = -0.030239
+
+ 999idsprs in starting of nmtxad= 0
+
+ density-effective potential integrals for spin 1
+
+
+ interstitial : -0.4175259495
+
+ muffin tin spheres : -898.4708377987
+
+ total density-effective poten -898.8883637483
+
+ charge density-energy density integrals
+
+
+ interstitial : -0.9655450855
+
+ muffin tin spheres : -40.7421844212
+
+ total charge density-energy d -41.7077295066
+ vgen: pottot deleted
+ wrtdop title:alpha Si ordered*
+ IT= 2 ISEC1= 99 standard diagonalization
+ Atom 1 3s branch from -4.74 to 1.05 htr. ; e_l = -0.1502
+ Atom 1 3p branch from -3.12 to 1.53 htr. ; e_l = 0.0353
+ Atom 1 3d branch from -9.99 to 1.93 htr. ; e_l = 0.2301
+ Atom 1 4f branch from -9.99 to 4.08 htr. ; e_l = 0.3981
+ Atom 2 3s branch from -4.74 to 1.05 htr. ; e_l = -0.1502
+ Atom 2 3p branch from -3.12 to 1.53 htr. ; e_l = 0.0353
+ Atom 2 3d branch from -9.99 to 1.93 htr. ; e_l = 0.2301
+ Atom 2 4f branch from -9.99 to 4.08 htr. ; e_l = 0.3981
+
+
+ wavefunction parameters for atom type 1:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.15017 4.7646183E-01 -2.4749634E-01 2 -3.1309853E-01 -7.4545495E-01 2 1.0814391E-01 4.3267157E-01
+ 1 0.03533 -5.5182344E-01 1.0302259E-01 1 2.6683805E-01 7.3428630E-01 2 7.9998073E-02 4.3268674E-01
+ 2 0.23009 6.4275998E-01 1.5927485E-01 0 -2.3375768E-01 -7.3109088E-01 1 6.5627402E-02 4.3268424E-01
+ 3 0.39809 8.3713031E-01 7.5218301E-01 0 -1.2187579E-01 -6.2636810E-01 1 1.3191687E-02 4.3267883E-01
+ 4 0.39809 9.7683946E-01 1.4601325E+00 0 -8.2255437E-02 -5.6587818E-01 1 4.9342635E-03 4.3266830E-01
+ 5 0.39809 1.0886379E+00 2.2133115E+00 0 -6.1722450E-02 -5.2291638E-01 1 2.3854738E-03 4.3265558E-01
+ 6 0.39809 1.1857230E+00 3.0188902E+00 0 -4.8959550E-02 -4.8952746E-01 1 1.3213557E-03 4.3264047E-01
+ 7 0.39809 1.2732442E+00 3.8771854E+00 0 -4.0240583E-02 -4.6231752E-01 1 7.9916325E-04 4.3262290E-01
+ 8 0.39809 1.3538411E+00 4.7868200E+00 0 -3.3917974E-02 -4.3946226E-01 1 5.1466770E-04 4.3260286E-01
+
+
+ wavefunction parameters for atom type 2:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.15017 4.7646184E-01 -2.4749632E-01 2 -3.1309852E-01 -7.4545495E-01 2 1.0814391E-01 4.3267157E-01
+ 1 0.03533 -5.5182345E-01 1.0302256E-01 1 2.6683804E-01 7.3428630E-01 2 7.9998069E-02 4.3268674E-01
+ 2 0.23009 6.4275999E-01 1.5927487E-01 0 -2.3375767E-01 -7.3109088E-01 1 6.5627399E-02 4.3268424E-01
+ 3 0.39809 8.3713032E-01 7.5218303E-01 0 -1.2187579E-01 -6.2636810E-01 1 1.3191687E-02 4.3267883E-01
+ 4 0.39809 9.7683946E-01 1.4601325E+00 0 -8.2255436E-02 -5.6587818E-01 1 4.9342634E-03 4.3266830E-01
+ 5 0.39809 1.0886379E+00 2.2133115E+00 0 -6.1722450E-02 -5.2291638E-01 1 2.3854737E-03 4.3265558E-01
+ 6 0.39809 1.1857230E+00 3.0188903E+00 0 -4.8959550E-02 -4.8952745E-01 1 1.3213557E-03 4.3264047E-01
+ 7 0.39809 1.2732442E+00 3.8771854E+00 0 -4.0240583E-02 -4.6231752E-01 1 7.9916324E-04 4.3262290E-01
+ 8 0.39809 1.3538411E+00 4.7868200E+00 0 -3.3917974E-02 -4.3946226E-01 1 5.1466769E-04 4.3260286E-01
+
+
+ k=( 0.444444 0.444444 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167749 -0.043134 0.143635 0.148573 0.246453
+ 0.315728 0.321072 0.482604
+
+
+ k=( 0.333333 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.170046 -0.029148 0.120273 0.132241 0.271524
+ 0.316873 0.345657 0.446947
+
+
+ k=( 0.222222 0.444444 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163713 -0.015712 0.083274 0.112756 0.255037
+ 0.353741 0.382648 0.399621
+
+
+ k=( 0.111111 0.444444 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148007 -0.028876 0.082550 0.096836 0.231968
+ 0.276420 0.465850 0.468719
+
+
+ k=( 0.000000 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123375 -0.061453 0.088840 0.094979 0.220317
+ 0.237172 0.531149 0.531529
+
+
+ k=( -0.111111 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.100581 -0.084342 0.074314 0.090098 0.225955
+ 0.262034 0.530133 0.538681
+
+
+ k=( 0.222222 0.555556 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122619 -0.057497 0.051008 0.100403 0.238494
+ 0.333350 0.457003 0.458596
+
+
+ k=( 0.333333 0.555556 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143052 -0.045954 0.064730 0.117831 0.260187
+ 0.374302 0.387489 0.424246
+
+
+ k=( 0.555556 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.158271 -0.047721 0.111334 0.136641 0.271294
+ 0.317928 0.337329 0.493531
+
+
+ k=( 0.444444 0.333333 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.170090 -0.028945 0.118164 0.134232 0.271861
+ 0.318004 0.343937 0.445776
+
+
+ k=( 0.333333 0.333333 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179126 -0.013004 0.107480 0.151583 0.278108
+ 0.327224 0.329673 0.465734
+
+
+ k=( 0.222222 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178492 0.003431 0.083928 0.132552 0.293618
+ 0.325456 0.374787 0.391245
+
+
+ k=( 0.111111 0.333333 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167659 -0.002872 0.082942 0.106048 0.263699
+ 0.302696 0.390654 0.453143
+
+
+ k=( 0.000000 0.333333 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.146958 -0.031773 0.078265 0.103215 0.237049
+ 0.271062 0.466629 0.471360
+
+
+ k=( -0.111111 0.333333 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.118612 -0.063670 0.071618 0.082622 0.256720
+ 0.271495 0.458716 0.523482
+
+
+ k=( -0.222222 0.333333 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105216 -0.073969 0.050976 0.080195 0.268084
+ 0.333962 0.437295 0.446961
+
+
+ k=( 0.666667 0.333333 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.129323 -0.050127 0.046614 0.096577 0.285604
+ 0.358719 0.421339 0.436809
+
+
+ k=( 0.555556 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152729 -0.038648 0.078056 0.118703 0.297954
+ 0.309743 0.391270 0.436228
+
+
+ k=( 0.444444 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163775 -0.015215 0.081323 0.114220 0.256282
+ 0.352415 0.382640 0.398333
+
+
+ k=( 0.333333 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178500 0.003639 0.083091 0.133290 0.293836
+ 0.326478 0.374122 0.389210
+
+
+ k=( 0.222222 0.222222 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183190 0.011944 0.073790 0.151048 0.293650
+ 0.354348 0.361688 0.408127
+
+
+ k=( 0.111111 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177411 -0.002726 0.088643 0.132568 0.300348
+ 0.325323 0.368436 0.395491
+
+
+ k=( 0.000000 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161478 -0.023725 0.082300 0.119794 0.262006
+ 0.346398 0.384675 0.401416
+
+
+ k=( -0.111111 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136752 -0.045886 0.057635 0.101167 0.281894
+ 0.336893 0.379047 0.466258
+
+
+ k=( -0.222222 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108244 -0.070241 0.048368 0.074467 0.333444
+ 0.345779 0.363727 0.425096
+
+
+ k=( 0.666667 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112539 -0.063807 0.051022 0.069351 0.335951
+ 0.340054 0.362589 0.429657
+
+
+ k=( 0.555556 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140445 -0.036900 0.059573 0.093096 0.277153
+ 0.342109 0.373797 0.467726
+
+
+ k=( 0.444444 0.111111 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148038 -0.028699 0.081143 0.098048 0.233045
+ 0.275404 0.465104 0.468200
+
+
+ k=( 0.333333 0.111111 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167633 -0.003073 0.083247 0.105983 0.263869
+ 0.302410 0.390698 0.452954
+
+
+ k=( 0.222222 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177381 -0.003048 0.089632 0.131867 0.300120
+ 0.324337 0.369072 0.397288
+
+
+ k=( 0.111111 0.111111 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176866 -0.022190 0.115683 0.149300 0.280786
+ 0.328552 0.339761 0.461542
+
+
+ k=( 0.000000 0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.166524 -0.039732 0.119248 0.140587 0.276139
+ 0.323518 0.346219 0.439615
+
+
+ k=( -0.111111 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147695 -0.051016 0.077079 0.128171 0.299352
+ 0.319954 0.388920 0.429860
+
+
+ k=( -0.222222 0.111111 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122839 -0.062273 0.045343 0.104220 0.291439
+ 0.363006 0.413500 0.433466
+
+
+ k=( 0.666667 0.111111 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.098630 -0.081791 0.046644 0.085858 0.274192
+ 0.327828 0.435771 0.447628
+
+
+ k=( 0.555556 0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.120501 -0.060347 0.072862 0.079509 0.258487
+ 0.270268 0.453004 0.522778
+
+
+ k=( 0.444444 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123214 -0.061782 0.089950 0.094132 0.220745
+ 0.236632 0.531168 0.531468
+
+
+ k=( 0.333333 0.000000 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.146811 -0.032398 0.079854 0.102306 0.236074
+ 0.271770 0.466583 0.472671
+
+
+ k=( 0.222222 0.000000 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161364 -0.024379 0.084078 0.118726 0.260673
+ 0.347456 0.384512 0.403116
+
+
+ k=( 0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.166460 -0.039971 0.120608 0.139434 0.275800
+ 0.321783 0.348469 0.440800
+
+
+ k=( 0.000000 0.000000 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162893 -0.055233 0.144816 0.154532 0.249785
+ 0.317766 0.328571 0.486672
+
+
+ k=( -0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152451 -0.060914 0.111944 0.143937 0.275199
+ 0.322928 0.339760 0.497687
+
+
+ k=( 0.222222 0.000000 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137094 -0.058892 0.065901 0.124094 0.266205
+ 0.376579 0.389548 0.417547
+
+
+ k=( 0.333333 0.000000 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.117279 -0.066275 0.048975 0.106068 0.244466
+ 0.327346 0.457062 0.461470
+
+
+ k=( 0.555556 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093242 -0.092070 0.069305 0.095463 0.231994
+ 0.256082 0.526472 0.538032
+
+
+ k=( 0.444444 -0.111111 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.099033 -0.086100 0.073439 0.091224 0.227181
+ 0.260756 0.529315 0.538704
+
+
+ k=( 0.333333 -0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.118017 -0.064728 0.072180 0.082670 0.256961
+ 0.271060 0.459895 0.523678
+
+
+ k=( 0.222222 -0.111111 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136425 -0.046808 0.058451 0.101137 0.280414
+ 0.338220 0.380149 0.466431
+
+
+ k=( 0.111111 -0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147519 -0.051420 0.077039 0.128578 0.298738
+ 0.320479 0.388729 0.431065
+
+
+ k=( 0.000000 -0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152389 -0.060986 0.110683 0.145407 0.275538
+ 0.324627 0.337249 0.497416
+
+
+ k=( 0.111111 0.111111 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152638 -0.060703 0.117160 0.137980 0.274352
+ 0.320501 0.344494 0.498697
+
+
+ k=( 0.222222 0.111111 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148242 -0.050374 0.083006 0.121100 0.302831
+ 0.312006 0.396111 0.430569
+
+
+ k=( 0.333333 0.111111 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137600 -0.044394 0.061384 0.096192 0.281642
+ 0.338073 0.374975 0.471095
+
+
+ k=( 0.444444 0.111111 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.119665 -0.061874 0.072997 0.080268 0.257955
+ 0.270541 0.455452 0.523259
+
+
+ k=( 0.555556 0.222222 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122332 -0.057820 0.049795 0.101656 0.239778
+ 0.332040 0.455364 0.458779
+
+
+ k=( 0.333333 -0.222222 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103978 -0.075550 0.050168 0.081381 0.269336
+ 0.332638 0.436548 0.447600
+
+
+ k=( 0.222222 -0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107115 -0.071853 0.048146 0.075242 0.334075
+ 0.345530 0.364184 0.424199
+
+
+ k=( 0.111111 -0.222222 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122445 -0.062843 0.044805 0.104944 0.292957
+ 0.361203 0.413055 0.433538
+
+
+ k=( 0.000000 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137000 -0.058868 0.064597 0.125294 0.267652
+ 0.376069 0.387558 0.417195
+
+
+ k=( 0.111111 0.222222 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148236 -0.050238 0.081498 0.122593 0.302364
+ 0.313724 0.394363 0.429489
+
+
+ k=( 0.222222 0.222222 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153417 -0.035815 0.062815 0.132820 0.275884
+ 0.375822 0.381037 0.451929
+
+
+ k=( 0.333333 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150731 -0.027545 0.052113 0.114215 0.305759
+ 0.342410 0.374472 0.444850
+
+
+ k=( 0.444444 0.222222 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139877 -0.038266 0.058161 0.095717 0.276576
+ 0.342117 0.376547 0.464890
+
+
+ k=( 0.555556 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.142924 -0.046008 0.063226 0.119371 0.261489
+ 0.373440 0.385962 0.423826
+
+
+ k=( 0.333333 0.666667 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128994 -0.050685 0.045941 0.097522 0.287020
+ 0.357031 0.420491 0.437303
+
+
+ k=( 0.222222 0.666667 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111793 -0.064970 0.050372 0.070472 0.334740
+ 0.341971 0.362795 0.428701
+
+
+ k=( 0.111111 0.666667 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096995 -0.083566 0.045822 0.086795 0.275538
+ 0.326553 0.435947 0.447262
+
+
+ k=( 0.000000 0.333333 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.117193 -0.066162 0.047696 0.107038 0.245876
+ 0.326114 0.456296 0.460662
+
+
+ k=( 0.111111 0.333333 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137629 -0.044078 0.059755 0.097521 0.282883
+ 0.336748 0.375179 0.469617
+
+
+ k=( 0.222222 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150752 -0.027447 0.052031 0.114190 0.305883
+ 0.342015 0.374808 0.445106
+
+
+ k=( 0.333333 0.333333 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155517 -0.028314 0.056897 0.133674 0.276030
+ 0.370993 0.373040 0.458221
+
+
+ k=( 0.444444 0.333333 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152391 -0.039196 0.074930 0.122671 0.295857
+ 0.314129 0.387317 0.436354
+
+
+ k=( 0.444444 0.555556 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.158214 -0.047788 0.109558 0.138682 0.271612
+ 0.318880 0.335541 0.493362
+
+
+ k=( 0.333333 0.555556 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152597 -0.038994 0.077879 0.119219 0.297001
+ 0.310625 0.391135 0.437380
+
+
+ k=( 0.222222 0.555556 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140238 -0.037578 0.060283 0.092987 0.275709
+ 0.343666 0.374744 0.467846
+
+
+ k=( 0.111111 0.555556 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.120243 -0.060785 0.072090 0.080506 0.257666
+ 0.271046 0.454172 0.522839
+
+
+ k=( 0.000000 0.555556 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094316 -0.090888 0.068231 0.096323 0.233340
+ 0.254877 0.525576 0.537767
+
+
+ k=( 0.111111 0.444444 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.119825 -0.061548 0.072236 0.080805 0.257418
+ 0.271169 0.455399 0.523063
+
+
+ k=( 0.222222 0.444444 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139954 -0.038259 0.059546 0.094322 0.275441
+ 0.343654 0.376130 0.466387
+
+
+ k=( 0.333333 0.444444 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152429 -0.039270 0.076304 0.121206 0.296000
+ 0.312794 0.389123 0.437451
+
+
+ k=( 0.444444 0.444444 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.158158 -0.047856 0.108054 0.140431 0.271955
+ 0.320396 0.333174 0.493232
+
+
+ k=( 0.444444 0.444444 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.170136 -0.028727 0.116483 0.135761 0.272211
+ 0.319511 0.341826 0.444638
+
+
+ k=( 0.333333 0.444444 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179236 -0.012659 0.108727 0.149639 0.277846
+ 0.325716 0.332110 0.465159
+
+
+ k=( 0.222222 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178663 0.004178 0.084901 0.130565 0.294469
+ 0.323538 0.374906 0.392853
+
+
+ k=( 0.111111 0.444444 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167899 -0.001567 0.082592 0.105037 0.264044
+ 0.302740 0.389254 0.453378
+
+
+ k=( 0.000000 0.444444 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147283 -0.030672 0.077242 0.103277 0.237239
+ 0.271103 0.465822 0.469919
+
+
+ k=( -0.111111 0.444444 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.119035 -0.062929 0.071514 0.082318 0.256958
+ 0.271359 0.457549 0.523404
+
+
+ k=( -0.222222 0.444444 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105164 -0.074046 0.051016 0.080188 0.268077
+ 0.333941 0.437691 0.446649
+
+
+ k=( 0.666667 0.444444 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.129194 -0.050300 0.046049 0.097288 0.285483
+ 0.359731 0.421756 0.435810
+
+
+ k=( 0.555556 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152697 -0.038555 0.076558 0.120254 0.297632
+ 0.311294 0.389360 0.435222
+
+
+ k=( 0.444444 0.333333 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179344 -0.012334 0.110210 0.147458 0.277620
+ 0.325291 0.333443 0.464922
+
+
+ k=( 0.333333 0.333333 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.193689 0.004694 0.149674 0.154650 0.253724
+ 0.319931 0.325137 0.481406
+
+
+ k=( 0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197730 0.025853 0.134351 0.136344 0.276472
+ 0.319465 0.353924 0.395812
+
+
+ k=( 0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190945 0.034163 0.110133 0.116283 0.249591
+ 0.316690 0.391647 0.404642
+
+
+ k=( 0.000000 0.333333 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.173541 0.006664 0.102280 0.108964 0.225259
+ 0.273350 0.456143 0.456318
+
+
+ k=( -0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147075 -0.031969 0.085476 0.096659 0.231464
+ 0.276137 0.467674 0.473458
+
+
+ k=( -0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.120288 -0.062068 0.053630 0.100214 0.238289
+ 0.333288 0.459646 0.462451
+
+
+ k=( 0.666667 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128702 -0.050644 0.038594 0.112341 0.252298
+ 0.411738 0.434149 0.445213
+
+
+ k=( 0.555556 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.156197 -0.026604 0.058520 0.130457 0.273323
+ 0.371743 0.376686 0.457792
+
+
+ k=( 0.444444 0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178840 0.005109 0.085159 0.129198 0.295671
+ 0.322525 0.374297 0.392494
+
+
+ k=( 0.333333 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197777 0.026258 0.132382 0.137824 0.276726
+ 0.320807 0.352383 0.394495
+
+
+ k=( 0.222222 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206348 0.047165 0.116550 0.166539 0.289468
+ 0.321858 0.332151 0.417463
+
+
+ k=( 0.111111 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.203874 0.053087 0.108173 0.147279 0.283118
+ 0.331151 0.358858 0.376320
+
+
+ k=( 0.000000 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190410 0.029431 0.107706 0.123521 0.252469
+ 0.312843 0.393707 0.406930
+
+
+ k=( -0.111111 0.222222 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.166956 -0.006328 0.082701 0.109946 0.262692
+ 0.302406 0.394653 0.453074
+
+
+ k=( -0.222222 0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137847 -0.044023 0.062513 0.095420 0.274970
+ 0.344139 0.378640 0.470004
+
+
+ k=( 0.666667 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.126982 -0.055297 0.048905 0.097244 0.285269
+ 0.364220 0.417203 0.435724
+
+
+ k=( 0.555556 0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151805 -0.024066 0.052103 0.111348 0.303009
+ 0.343275 0.374843 0.445793
+
+
+ k=( 0.444444 0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168111 -0.000477 0.082744 0.103768 0.264582
+ 0.302505 0.387896 0.453487
+
+
+ k=( 0.333333 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190991 0.034732 0.108022 0.117747 0.250316
+ 0.316176 0.391248 0.403742
+
+
+ k=( 0.222222 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.203868 0.052935 0.108337 0.147332 0.283153
+ 0.331229 0.358624 0.376132
+
+
+ k=( 0.111111 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205752 0.040314 0.123633 0.165051 0.292675
+ 0.328530 0.331992 0.413129
+
+
+ k=( 0.000000 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.196547 0.017568 0.134033 0.144193 0.281260
+ 0.324539 0.355076 0.388832
+
+
+ k=( -0.111111 0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176896 -0.004619 0.085359 0.138568 0.297377
+ 0.331049 0.368456 0.391018
+
+
+ k=( -0.222222 0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149155 -0.032088 0.051438 0.118544 0.309410
+ 0.341114 0.374283 0.444626
+
+
+ k=( -0.333333 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125213 -0.058015 0.045500 0.101794 0.292157
+ 0.356055 0.414758 0.436122
+
+
+ k=( 0.555556 0.111111 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139105 -0.040266 0.058866 0.095815 0.282009
+ 0.337499 0.373340 0.468841
+
+
+ k=( 0.444444 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147458 -0.030222 0.077832 0.102426 0.236445
+ 0.271871 0.464852 0.469930
+
+
+ k=( 0.333333 0.000000 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.173514 0.006415 0.103495 0.108068 0.225393
+ 0.273092 0.455952 0.456340
+
+
+ k=( 0.222222 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190337 0.028532 0.109736 0.122605 0.251897
+ 0.312946 0.393779 0.408085
+
+
+ k=( 0.111111 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.196488 0.017107 0.134982 0.143877 0.281042
+ 0.322734 0.356924 0.390107
+
+
+ k=( 0.000000 0.000000 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191726 -0.004956 0.151307 0.161091 0.257363
+ 0.321913 0.332317 0.481204
+
+
+ k=( -0.111111 0.000000 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176519 -0.023141 0.111370 0.155651 0.281339
+ 0.328290 0.337440 0.461766
+
+
+ k=( -0.222222 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152342 -0.038134 0.060076 0.137691 0.279462
+ 0.373190 0.377652 0.452521
+
+
+ k=( -0.333333 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124007 -0.058976 0.036257 0.118807 0.258603
+ 0.404387 0.428123 0.450179
+
+
+ k=( 0.555556 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.119176 -0.062839 0.047187 0.106202 0.244605
+ 0.327302 0.454202 0.460141
+
+
+ k=( 0.444444 -0.111111 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.118868 -0.063259 0.072112 0.081943 0.257463
+ 0.270762 0.457607 0.523604
+
+
+ k=( 0.333333 -0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.146783 -0.032861 0.085062 0.097814 0.232360
+ 0.275061 0.467856 0.474235
+
+
+ k=( 0.222222 -0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.166688 -0.007691 0.083198 0.110894 0.262542
+ 0.302066 0.396020 0.452981
+
+
+ k=( 0.111111 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176689 -0.005619 0.085432 0.139694 0.296400
+ 0.331720 0.369081 0.391398
+
+
+ k=( 0.000000 -0.111111 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176397 -0.023493 0.110347 0.157350 0.281610
+ 0.328647 0.336164 0.462672
+
+
+ k=( -0.111111 -0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.166289 -0.040602 0.126867 0.133599 0.274889
+ 0.318470 0.353202 0.444526
+
+
+ k=( -0.222222 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147758 -0.051454 0.082385 0.122719 0.299939
+ 0.314568 0.395329 0.434593
+
+
+ k=( -0.333333 -0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123312 -0.061840 0.047547 0.101705 0.291928
+ 0.359419 0.411571 0.436653
+
+
+ k=( 0.555556 -0.111111 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.098350 -0.082135 0.046732 0.085855 0.274170
+ 0.327783 0.436611 0.447007
+
+
+ k=( 0.444444 -0.222222 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103824 -0.075770 0.050269 0.081366 0.269317
+ 0.332584 0.437510 0.446859
+
+
+ k=( 0.333333 -0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.119082 -0.064066 0.053300 0.101401 0.239504
+ 0.331991 0.459743 0.463012
+
+
+ k=( 0.222222 -0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137012 -0.046001 0.062238 0.097029 0.275975
+ 0.342875 0.379812 0.469708
+
+
+ k=( 0.111111 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148575 -0.033778 0.051532 0.119775 0.310980
+ 0.340632 0.373949 0.444224
+
+
+ k=( 0.000000 -0.222222 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151968 -0.038971 0.059406 0.139048 0.280930
+ 0.372465 0.376137 0.453070
+
+
+ k=( -0.111111 -0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147577 -0.051721 0.080873 0.124582 0.299077
+ 0.316592 0.393400 0.434706
+
+
+ k=( -0.222222 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137433 -0.058847 0.070381 0.119644 0.262528
+ 0.378405 0.393958 0.419438
+
+
+ k=( 0.333333 0.222222 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124442 -0.060215 0.049720 0.098912 0.287985
+ 0.364064 0.412474 0.437209
+
+
+ k=( 0.444444 0.222222 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110733 -0.066668 0.050318 0.071265 0.336382
+ 0.340516 0.363386 0.427989
+
+
+ k=( 0.444444 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128720 -0.051065 0.044877 0.098908 0.286739
+ 0.359034 0.421251 0.435619
+
+
+ k=( 0.333333 0.666667 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.127784 -0.052389 0.038187 0.113690 0.253580
+ 0.409929 0.432816 0.446085
+
+
+ k=( 0.222222 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125659 -0.057787 0.048636 0.098820 0.286493
+ 0.365122 0.415326 0.435246
+
+
+ k=( 0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123821 -0.060524 0.045378 0.103139 0.293491
+ 0.356834 0.413216 0.435309
+
+
+ k=( 0.000000 -0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122987 -0.060666 0.035884 0.119868 0.260037
+ 0.402915 0.426782 0.452103
+
+
+ k=( -0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122829 -0.062465 0.046387 0.103090 0.293386
+ 0.358542 0.411615 0.435557
+
+
+ k=( 0.222222 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124351 -0.060272 0.049078 0.099591 0.287912
+ 0.365009 0.412920 0.436051
+
+
+ k=( 0.333333 0.333333 0.666667): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.126837 -0.054161 0.037859 0.114911 0.254975
+ 0.408005 0.431373 0.447449
+
+
+ k=( 0.444444 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128385 -0.051634 0.044308 0.099738 0.288256
+ 0.357228 0.420253 0.436353
+
+
+ k=( 0.444444 0.555556 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152528 -0.038828 0.075014 0.122229 0.296582
+ 0.313465 0.387420 0.435276
+
+
+ k=( 0.333333 0.555556 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155860 -0.027442 0.057641 0.132138 0.274607
+ 0.371078 0.375212 0.457841
+
+
+ k=( 0.222222 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151294 -0.025699 0.051969 0.112824 0.304378
+ 0.342587 0.374954 0.445564
+
+
+ k=( 0.111111 0.555556 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138392 -0.042002 0.058483 0.097351 0.283059
+ 0.336438 0.374377 0.468489
+
+
+ k=( 0.000000 0.555556 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.118175 -0.064404 0.046797 0.107106 0.245946
+ 0.326082 0.454767 0.460112
+
+
+ k=( -0.111111 0.555556 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096862 -0.083724 0.045854 0.086795 0.275529
+ 0.326537 0.436258 0.447032
+
+
+ k=( 0.222222 0.444444 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110887 -0.066393 0.050069 0.071365 0.335163
+ 0.342000 0.363202 0.427838
+
+
+ k=( 0.333333 0.444444 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128530 -0.051427 0.044811 0.099060 0.288417
+ 0.356235 0.419913 0.437034
+
+
+ k=( 0.555556 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.142804 -0.046043 0.061826 0.120757 0.262904
+ 0.372699 0.384135 0.423528
+
+
+ k=( 0.444444 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163847 -0.014654 0.079465 0.115497 0.257613
+ 0.350930 0.383063 0.396724
+
+
+ k=( 0.333333 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178684 0.004641 0.083118 0.132083 0.294920
+ 0.325549 0.373513 0.388908
+
+
+ k=( 0.222222 0.444444 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183484 0.013790 0.073506 0.149334 0.292269
+ 0.355917 0.361016 0.408687
+
+
+ k=( 0.111111 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177832 -0.000464 0.087538 0.131552 0.299992
+ 0.324683 0.368965 0.394053
+
+
+ k=( 0.000000 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162055 -0.021399 0.080184 0.120006 0.262074
+ 0.346426 0.384274 0.399405
+
+
+ k=( -0.111111 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137524 -0.043854 0.056449 0.100984 0.282025
+ 0.336601 0.378276 0.465074
+
+
+ k=( -0.222222 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109177 -0.068895 0.048708 0.073669 0.333108
+ 0.345502 0.363432 0.426100
+
+
+ k=( 0.666667 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112456 -0.063964 0.051192 0.069272 0.337814
+ 0.338053 0.362675 0.429755
+
+
+ k=( 0.555556 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140388 -0.036832 0.058084 0.094514 0.278395
+ 0.340462 0.374233 0.466244
+
+
+ k=( 0.444444 0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178853 0.005364 0.084202 0.129988 0.295902
+ 0.323516 0.373580 0.390574
+
+
+ k=( 0.333333 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197827 0.026705 0.130892 0.138763 0.276975
+ 0.322438 0.350557 0.393207
+
+
+ k=( 0.222222 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206437 0.047956 0.117317 0.164406 0.289256
+ 0.323536 0.331203 0.417057
+
+
+ k=( 0.111111 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.204006 0.054920 0.107679 0.145552 0.283498
+ 0.330661 0.358211 0.376615
+
+
+ k=( 0.000000 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190593 0.031316 0.105535 0.123641 0.252636
+ 0.313228 0.392887 0.405359
+
+
+ k=( -0.111111 0.333333 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167199 -0.005095 0.082319 0.109056 0.263006
+ 0.302455 0.393302 0.453066
+
+
+ k=( -0.222222 0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138137 -0.043391 0.063326 0.094085 0.275206
+ 0.344130 0.377317 0.471418
+
+
+ k=( 0.666667 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.127080 -0.055215 0.049559 0.096528 0.285343
+ 0.363223 0.416729 0.437020
+
+
+ k=( 0.555556 0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151793 -0.024128 0.052157 0.111361 0.302948
+ 0.343505 0.374630 0.445655
+
+
+ k=( 0.444444 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183773 0.015597 0.073380 0.147458 0.291081
+ 0.357316 0.360451 0.409210
+
+
+ k=( 0.333333 0.222222 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206524 0.048686 0.118372 0.162031 0.289125
+ 0.325843 0.329574 0.416745
+
+
+ k=( 0.222222 0.222222 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.219181 0.072758 0.160971 0.166122 0.267124
+ 0.317475 0.321940 0.423777
+
+
+ k=( 0.111111 0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220676 0.093172 0.145528 0.153360 0.275189
+ 0.319898 0.347343 0.375287
+
+
+ k=( 0.000000 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.210869 0.078116 0.127912 0.136014 0.245561
+ 0.327607 0.384307 0.385156
+
+
+ k=( -0.111111 0.222222 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190415 0.028935 0.115568 0.116677 0.249022
+ 0.315277 0.394312 0.409230
+
+
+ k=( -0.222222 0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162092 -0.022425 0.089521 0.112171 0.254742
+ 0.352563 0.384961 0.405598
+
+
+ k=( -0.333333 0.222222 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140035 -0.053446 0.069886 0.117188 0.259951
+ 0.377286 0.393346 0.422363
+
+
+ k=( 0.555556 0.222222 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154995 -0.031129 0.062157 0.129967 0.273226
+ 0.374366 0.381600 0.454494
+
+
+ k=( 0.444444 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178216 0.001461 0.087588 0.129644 0.299631
+ 0.322905 0.370133 0.394401
+
+
+ k=( 0.333333 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.204130 0.056571 0.107606 0.143627 0.283984
+ 0.330169 0.357393 0.376766
+
+
+ k=( 0.222222 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220701 0.093809 0.146689 0.151379 0.275397
+ 0.320740 0.346217 0.374611
+
+
+ k=( 0.111111 0.111111 0.222222): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.226243 0.106393 0.143591 0.179175 0.300818
+ 0.306951 0.310926 0.384919
+
+
+ k=( 0.000000 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220383 0.085662 0.150711 0.156397 0.277136
+ 0.321850 0.347010 0.374142
+
+
+ k=( -0.111111 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.203485 0.048555 0.108100 0.153143 0.281907
+ 0.331463 0.361629 0.376206
+
+
+ k=( -0.222222 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177276 -0.003076 0.086326 0.136401 0.293852
+ 0.327263 0.373319 0.396407
+
+
+ k=( -0.333333 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149585 -0.046877 0.079544 0.122953 0.296908
+ 0.315049 0.392601 0.437474
+
+
+ k=( 0.555556 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150331 -0.045094 0.080391 0.120414 0.301111
+ 0.311301 0.393565 0.431266
+
+
+ k=( 0.444444 0.000000 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162506 -0.019756 0.079864 0.119134 0.260821
+ 0.347619 0.383538 0.399166
+
+
+ k=( 0.333333 0.000000 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190700 0.032242 0.105494 0.122791 0.252241
+ 0.313745 0.392066 0.405020
+
+
+ k=( 0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.210861 0.077716 0.129406 0.135019 0.245629
+ 0.327374 0.384345 0.384928
+
+
+ k=( 0.111111 0.000000 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220352 0.084853 0.150578 0.157677 0.276967
+ 0.320897 0.348027 0.374534
+
+
+ k=( 0.000000 0.000000 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.218517 0.063265 0.163599 0.173758 0.271434
+ 0.317864 0.326195 0.419680
+
+
+ k=( -0.111111 0.000000 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205483 0.038375 0.120447 0.172019 0.292831
+ 0.322320 0.336523 0.414033
+
+
+ k=( -0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182311 0.007084 0.073798 0.156539 0.296774
+ 0.350953 0.363578 0.406605
+
+
+ k=( -0.333333 0.000000 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153243 -0.035138 0.057780 0.138055 0.279509
+ 0.370363 0.375182 0.455497
+
+
+ k=( 0.555556 0.000000 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139447 -0.053577 0.062503 0.124558 0.266343
+ 0.373718 0.385631 0.419845
+
+
+ k=( 0.444444 -0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137953 -0.042798 0.056164 0.100723 0.280667
+ 0.337678 0.378607 0.464037
+
+
+ k=( 0.333333 -0.111111 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167172 -0.005287 0.082582 0.109026 0.263169
+ 0.302176 0.393348 0.452869
+
+
+ k=( 0.222222 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190281 0.027689 0.115744 0.117848 0.249568
+ 0.314356 0.394763 0.409860
+
+
+ k=( 0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.203346 0.046846 0.108665 0.154735 0.281649
+ 0.331485 0.362454 0.376068
+
+
+ k=( 0.000000 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205389 0.037630 0.119883 0.173917 0.293090
+ 0.320697 0.337449 0.414454
+
+
+ k=( -0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.196325 0.015937 0.136752 0.143678 0.280373
+ 0.318688 0.361161 0.394059
+
+
+ k=( -0.222222 -0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176801 -0.005668 0.088620 0.136098 0.296585
+ 0.326749 0.371171 0.398541
+
+
+ k=( -0.333333 -0.111111 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149120 -0.032237 0.051555 0.118589 0.309156
+ 0.341798 0.373772 0.444160
+
+
+ k=( -0.444444 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124650 -0.058684 0.043495 0.104324 0.291498
+ 0.359781 0.416543 0.433589
+
+
+ k=( 0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109004 -0.069186 0.048927 0.073597 0.333654
+ 0.344636 0.363678 0.426242
+
+
+ k=( 0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137599 -0.044765 0.063864 0.094395 0.276460
+ 0.342834 0.377211 0.472423
+
+
+ k=( 0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161587 -0.024226 0.089666 0.113439 0.255905
+ 0.351150 0.385430 0.406299
+
+
+ k=( 0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176862 -0.005076 0.086631 0.138046 0.294436
+ 0.328690 0.372185 0.396072
+
+
+ k=( 0.000000 -0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182005 0.005363 0.074113 0.158073 0.298214
+ 0.349422 0.364454 0.406002
+
+
+ k=( -0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176624 -0.006346 0.087750 0.137878 0.295844
+ 0.328404 0.371136 0.397144
+
+
+ k=( -0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161080 -0.025990 0.089941 0.114486 0.257167
+ 0.349719 0.386087 0.406793
+
+
+ k=( -0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136764 -0.046724 0.063570 0.095975 0.277560
+ 0.341520 0.378396 0.472113
+
+
+ k=( -0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107946 -0.070726 0.048706 0.074364 0.334377
+ 0.344318 0.364142 0.425315
+
+
+ k=( 0.444444 0.666667 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111559 -0.065399 0.050796 0.070291 0.336937
+ 0.339375 0.363061 0.428952
+
+
+ k=( 0.333333 0.666667 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125848 -0.057647 0.049930 0.097427 0.286640
+ 0.363177 0.414406 0.437708
+
+
+ k=( -0.222222 0.333333 -0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138769 -0.056122 0.070085 0.118500 0.261181
+ 0.377727 0.393776 0.420941
+
+
+ k=( 0.111111 -0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148512 -0.049424 0.079465 0.124717 0.297524
+ 0.316830 0.392027 0.436174
+
+
+ k=( 0.000000 -0.333333 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152430 -0.037477 0.058273 0.139234 0.280952
+ 0.370955 0.374961 0.454686
+
+
+ k=( -0.111111 -0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148562 -0.033833 0.051574 0.119793 0.310873
+ 0.340900 0.373762 0.444041
+
+
+ k=( -0.222222 -0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136467 -0.047329 0.062758 0.097274 0.277310
+ 0.341552 0.379674 0.470816
+
+
+ k=( -0.333333 -0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.117834 -0.066071 0.053015 0.102460 0.240816
+ 0.330649 0.460540 0.462885
+
+
+ k=( -0.444444 -0.333333 0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102500 -0.077405 0.049518 0.082441 0.270655
+ 0.331196 0.436908 0.447374
+
+
+ k=( 0.444444 0.555556 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140104 -0.037517 0.057408 0.095801 0.278084
+ 0.340487 0.375592 0.464868
+
+
+ k=( 0.333333 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151261 -0.025860 0.052107 0.112862 0.304200
+ 0.343207 0.374399 0.445175
+
+
+ k=( 0.222222 0.555556 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154219 -0.033462 0.062436 0.131471 0.274484
+ 0.374901 0.381534 0.453166
+
+
+ k=( 0.111111 0.555556 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149303 -0.047580 0.080160 0.122303 0.301370
+ 0.313461 0.393054 0.429911
+
+
+ k=( 0.000000 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138214 -0.056176 0.062903 0.125531 0.267719
+ 0.374551 0.385588 0.418461
+
+
+ k=( 0.111111 0.444444 -0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123402 -0.060990 0.043869 0.105001 0.292994
+ 0.359557 0.414599 0.433525
+
+
+ k=( 0.222222 0.444444 -0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.106994 -0.072043 0.048267 0.075208 0.334433
+ 0.344968 0.364348 0.424278
+
+
+ k=( 0.333333 0.444444 -0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102609 -0.077255 0.049457 0.082448 0.270667
+ 0.331228 0.436351 0.447795
+
+
+ k=( 0.555556 0.555556 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122080 -0.058063 0.048620 0.102784 0.241160
+ 0.330665 0.454367 0.458358
+
+
+ k=( 0.444444 0.444444 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148093 -0.028422 0.079756 0.099123 0.234170
+ 0.274385 0.465234 0.466810
+
+
+ k=( 0.333333 0.444444 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167858 -0.001897 0.083111 0.104911 0.264325
+ 0.302275 0.389321 0.453081
+
+
+ k=( 0.222222 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177777 -0.001111 0.089579 0.130079 0.299531
+ 0.322729 0.370264 0.397664
+
+
+ k=( 0.111111 0.444444 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177453 -0.020014 0.115319 0.147881 0.279876
+ 0.326824 0.340125 0.461868
+
+
+ k=( 0.000000 0.444444 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167339 -0.037311 0.117211 0.141045 0.275484
+ 0.323674 0.343949 0.439807
+
+
+ k=( -0.111111 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148771 -0.048358 0.075758 0.127911 0.298448
+ 0.319577 0.387608 0.430243
+
+
+ k=( -0.222222 0.444444 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124163 -0.059854 0.044905 0.103572 0.289903
+ 0.363229 0.415765 0.433016
+
+
+ k=( 0.666667 0.444444 0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.100055 -0.080198 0.047435 0.084931 0.272790
+ 0.329173 0.436069 0.447547
+
+
+ k=( 0.555556 0.444444 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.120409 -0.060540 0.073442 0.079064 0.258865
+ 0.269835 0.453032 0.522892
+
+
+ k=( 0.444444 0.333333 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168095 -0.000604 0.082953 0.103709 0.264691
+ 0.302328 0.387920 0.453377
+
+
+ k=( 0.333333 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191043 0.035429 0.106022 0.118940 0.251046
+ 0.315687 0.391166 0.402553
+
+
+ k=( 0.222222 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.203996 0.054660 0.107966 0.145626 0.283559
+ 0.330791 0.357826 0.376318
+
+
+ k=( 0.111111 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205964 0.042384 0.123078 0.163269 0.291700
+ 0.328164 0.331835 0.413670
+
+
+ k=( 0.000000 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.196856 0.019747 0.131709 0.144406 0.280424
+ 0.325361 0.352934 0.388704
+
+
+ k=( -0.111111 0.333333 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177322 -0.002376 0.084163 0.137697 0.296908
+ 0.330618 0.368930 0.389444
+
+
+ k=( -0.222222 0.333333 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149713 -0.030422 0.051336 0.117354 0.307633
+ 0.342034 0.374300 0.444863
+
+
+ k=( -0.333333 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125677 -0.057365 0.046618 0.100406 0.290637
+ 0.356957 0.414942 0.437012
+
+
+ k=( 0.555556 0.333333 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139100 -0.040531 0.060495 0.094447 0.280701
+ 0.339026 0.373019 0.470318
+
+
+ k=( 0.444444 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178191 0.001137 0.088648 0.128865 0.299400
+ 0.321935 0.370797 0.396212
+
+
+ k=( 0.333333 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.204127 0.056467 0.107724 0.143650 0.284008
+ 0.330220 0.357244 0.376656
+
+
+ k=( 0.222222 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220727 0.094604 0.147490 0.149574 0.275581
+ 0.321741 0.344987 0.373970
+
+
+ k=( 0.111111 0.222222 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.226302 0.108558 0.142959 0.176987 0.300259
+ 0.308544 0.309943 0.384779
+
+
+ k=( 0.000000 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220477 0.088049 0.148340 0.155972 0.276890
+ 0.322530 0.345810 0.373748
+
+
+ k=( -0.111111 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.203619 0.050249 0.107505 0.151675 0.282192
+ 0.331343 0.360706 0.376262
+
+
+ k=( -0.222222 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177452 -0.002359 0.087155 0.134624 0.294555
+ 0.325570 0.373432 0.397848
+
+
+ k=( -0.333333 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149760 -0.046606 0.081075 0.121059 0.297712
+ 0.313052 0.394606 0.437365
+
+
+ k=( 0.555556 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150344 -0.045223 0.081970 0.118845 0.301718
+ 0.309430 0.395458 0.432245
+
+
+ k=( 0.444444 0.111111 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178025 -0.017849 0.115187 0.146172 0.279070
+ 0.325753 0.339814 0.462658
+
+
+ k=( 0.333333 0.111111 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206172 0.044449 0.122763 0.161207 0.290886
+ 0.328673 0.330725 0.414236
+
+
+ k=( 0.222222 0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.226359 0.110655 0.142792 0.174385 0.300298
+ 0.308568 0.309987 0.384591
+
+
+ k=( 0.111111 0.111111 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.235789 0.148232 0.174419 0.180017 0.282238
+ 0.301272 0.304845 0.349434
+
+
+ k=( 0.000000 0.111111 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.233764 0.147011 0.161172 0.172776 0.273605
+ 0.320307 0.324121 0.340909
+
+
+ k=( -0.111111 0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220402 0.086405 0.145001 0.162121 0.275464
+ 0.318224 0.350772 0.376479
+
+
+ k=( -0.222222 0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.196841 0.019439 0.134102 0.143111 0.278276
+ 0.317388 0.360190 0.396399
+
+
+ k=( -0.333333 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167809 -0.036197 0.126452 0.131086 0.272952
+ 0.316292 0.352388 0.447132
+
+
+ k=( 0.555556 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155137 -0.055265 0.116830 0.135249 0.272572
+ 0.318025 0.344037 0.496800
+
+
+ k=( 0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168068 -0.035148 0.116594 0.140251 0.274560
+ 0.322028 0.344017 0.441094
+
+
+ k=( 0.333333 0.000000 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197101 0.021456 0.130756 0.143852 0.279459
+ 0.324270 0.352726 0.389824
+
+
+ k=( 0.222222 0.000000 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220538 0.089581 0.147110 0.155570 0.276530
+ 0.322193 0.345684 0.373747
+
+
+ k=( 0.111111 0.000000 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.233763 0.145870 0.163408 0.171786 0.273552
+ 0.320947 0.323376 0.340860
+
+
+ k=( 0.000000 0.000000 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.235647 0.136382 0.178650 0.189974 0.287609
+ 0.298056 0.304083 0.346953
+
+
+ k=( -0.111111 0.000000 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.226068 0.101512 0.142995 0.186968 0.298954
+ 0.306191 0.313206 0.385251
+
+
+ k=( -0.222222 0.000000 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205727 0.041011 0.117742 0.172681 0.291418
+ 0.319572 0.336699 0.415819
+
+
+ k=( -0.333333 0.000000 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177461 -0.019466 0.108160 0.156635 0.280125
+ 0.325592 0.335533 0.463873
+
+
+ k=( -0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154838 -0.055608 0.108377 0.144957 0.274091
+ 0.322411 0.335639 0.495612
+
+
+ k=( 0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149631 -0.046142 0.074453 0.127989 0.297138
+ 0.319589 0.386173 0.431659
+
+
+ k=( 0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177537 -0.001166 0.083119 0.137890 0.295571
+ 0.330873 0.370024 0.388124
+
+
+ k=( 0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.203613 0.050110 0.107646 0.151740 0.282222
+ 0.331410 0.360490 0.376068
+
+
+ k=( 0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220334 0.084700 0.146472 0.162612 0.275857
+ 0.318428 0.350807 0.376199
+
+
+ k=( 0.000000 -0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.226008 0.099680 0.143635 0.188899 0.299350
+ 0.304824 0.314155 0.385264
+
+
+ k=( -0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220266 0.083092 0.148034 0.162865 0.276278
+ 0.318710 0.350810 0.375957
+
+
+ k=( -0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.203476 0.048345 0.108308 0.153255 0.281950
+ 0.331568 0.361291 0.375892
+
+
+ k=( -0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177336 -0.002206 0.083269 0.138972 0.294618
+ 0.331607 0.370628 0.388447
+
+
+ k=( -0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149469 -0.046544 0.074438 0.128379 0.296559
+ 0.320096 0.386043 0.432765
+
+
+ k=( -0.444444 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125019 -0.058115 0.043994 0.103618 0.289926
+ 0.361649 0.417289 0.433129
+
+
+ k=( -0.333333 0.222222 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149691 -0.030517 0.051413 0.117382 0.307494
+ 0.342447 0.373971 0.444586
+
+
+ k=( -0.222222 0.222222 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177215 -0.003683 0.088332 0.134487 0.295878
+ 0.325344 0.372334 0.398912
+
+
+ k=( -0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.196584 0.017672 0.135164 0.143701 0.279280
+ 0.317961 0.360761 0.395231
+
+
+ k=( 0.000000 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205512 0.038924 0.118555 0.174263 0.292349
+ 0.319294 0.337574 0.415377
+
+
+ k=( 0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.203342 0.046771 0.108737 0.154779 0.281663
+ 0.331523 0.362330 0.375949
+
+
+ k=( 0.222222 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190150 0.026523 0.116412 0.118405 0.250125
+ 0.313495 0.395412 0.410316
+
+
+ k=( -0.333333 -0.222222 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.166914 -0.006627 0.083100 0.109912 0.262947
+ 0.301967 0.394730 0.452750
+
+
+ k=( -0.444444 -0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137655 -0.043692 0.056981 0.100687 0.279141
+ 0.339163 0.379658 0.464085
+
+
+ k=( 0.555556 0.333333 -0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.099911 -0.080383 0.047492 0.084928 0.272777
+ 0.329143 0.436608 0.447144
+
+
+ k=( -0.333333 0.333333 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124766 -0.059253 0.047658 0.100366 0.290515
+ 0.358607 0.413341 0.437316
+
+
+ k=( -0.222222 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148867 -0.048886 0.082508 0.120959 0.299183
+ 0.312816 0.395963 0.435950
+
+
+ k=( -0.111111 0.333333 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167059 -0.038397 0.126199 0.132839 0.273878
+ 0.317247 0.352928 0.445857
+
+
+ k=( 0.000000 0.333333 -0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176875 -0.021660 0.108752 0.157862 0.280971
+ 0.326917 0.335586 0.463743
+
+
+ k=( 0.111111 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176913 -0.004416 0.084386 0.139903 0.294981
+ 0.332022 0.370147 0.390155
+
+
+ k=( 0.222222 0.333333 -0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.166672 -0.007801 0.083340 0.110887 0.262635
+ 0.301903 0.396049 0.452856
+
+
+ k=( 0.333333 0.333333 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.146509 -0.033674 0.084692 0.098819 0.233293
+ 0.274001 0.468384 0.474699
+
+
+ k=( 0.444444 0.333333 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.118338 -0.064203 0.072567 0.082027 0.257519
+ 0.270547 0.458813 0.523807
+
+
+ k=( 0.444444 0.555556 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.119992 -0.061302 0.073413 0.079543 0.258584
+ 0.269980 0.454251 0.523148
+
+
+ k=( 0.333333 0.555556 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138360 -0.042583 0.061741 0.094656 0.280511
+ 0.339286 0.373854 0.471443
+
+
+ k=( 0.222222 0.555556 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149323 -0.047845 0.083241 0.119245 0.302395
+ 0.309922 0.396700 0.431965
+
+
+ k=( 0.111111 0.555556 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153920 -0.057955 0.116832 0.136811 0.273417
+ 0.319079 0.344450 0.497732
+
+
+ k=( 0.000000 0.444444 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153616 -0.058305 0.108899 0.145941 0.274953
+ 0.324399 0.335148 0.496415
+
+
+ k=( 0.111111 0.444444 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148434 -0.049162 0.075703 0.128707 0.297264
+ 0.320600 0.387292 0.432549
+
+
+ k=( 0.222222 0.444444 -0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136901 -0.045669 0.058081 0.100919 0.279018
+ 0.339413 0.380426 0.465295
+
+
+ k=( 0.333333 0.444444 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.117911 -0.064930 0.072531 0.082451 0.257262
+ 0.270704 0.459933 0.523801
+
+
+ k=( 0.444444 0.444444 -0.111111): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097423 -0.087859 0.072581 0.092231 0.228499
+ 0.259435 0.528378 0.538708
+
+
+ k=( 0.444444 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123118 -0.061980 0.090945 0.093294 0.221015
+ 0.236295 0.531194 0.531416
+
+
+ k=( 0.333333 0.444444 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147014 -0.031846 0.080332 0.101475 0.235199
+ 0.272648 0.465670 0.472593
+
+
+ k=( 0.222222 0.444444 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161838 -0.022710 0.083714 0.117899 0.259357
+ 0.348786 0.383675 0.402892
+
+
+ k=( 0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167217 -0.037789 0.119822 0.138847 0.274792
+ 0.320160 0.348542 0.442138
+
+
+ k=( 0.000000 0.444444 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163946 -0.052737 0.143102 0.154966 0.249007
+ 0.315592 0.328766 0.485762
+
+
+ k=( -0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153737 -0.058162 0.111359 0.143061 0.274257
+ 0.321009 0.340190 0.496835
+
+
+ k=( 0.222222 0.555556 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138409 -0.056212 0.065488 0.123149 0.264770
+ 0.375652 0.389638 0.419051
+
+
+ k=( 0.333333 0.555556 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.118400 -0.064532 0.049295 0.105177 0.243078
+ 0.328643 0.456207 0.461729
+
+
+ k=( 0.555556 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094496 -0.090857 0.070284 0.094613 0.230605
+ 0.257360 0.527465 0.538205
+
+
+ k=( 0.444444 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147336 -0.030770 0.079333 0.101532 0.235380
+ 0.272709 0.464766 0.471275
+
+
+ k=( 0.333333 0.333333 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.173498 0.006267 0.104566 0.107188 0.225474
+ 0.272936 0.455900 0.456290
+
+
+ k=( 0.222222 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190450 0.029512 0.109519 0.121865 0.251428
+ 0.313571 0.392909 0.407796
+
+
+ k=( 0.111111 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.196739 0.018807 0.133557 0.143827 0.279975
+ 0.321695 0.356744 0.391246
+
+
+ k=( 0.000000 0.333333 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192133 -0.003020 0.149491 0.161435 0.256513
+ 0.319815 0.332535 0.480942
+
+
+ k=( -0.111111 0.333333 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177114 -0.020947 0.110750 0.154502 0.280407
+ 0.326323 0.338042 0.461898
+
+
+ k=( -0.222222 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153168 -0.035773 0.059567 0.136535 0.277953
+ 0.372254 0.378218 0.453479
+
+
+ k=( -0.333333 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125015 -0.057237 0.036565 0.117759 0.257118
+ 0.406121 0.429582 0.448211
+
+
+ k=( 0.555556 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.119312 -0.062855 0.048405 0.105243 0.243147
+ 0.328630 0.454879 0.460948
+
+
+ k=( 0.444444 0.222222 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162404 -0.020412 0.081619 0.118094 0.259437
+ 0.348928 0.383094 0.400953
+
+
+ k=( 0.333333 0.222222 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190631 0.031340 0.107464 0.121914 0.251604
+ 0.313986 0.392013 0.406303
+
+
+ k=( 0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.210857 0.077481 0.130658 0.134063 0.245669
+ 0.327235 0.384463 0.384695
+
+
+ k=( 0.111111 0.222222 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220415 0.086354 0.148841 0.157803 0.276562
+ 0.320532 0.347971 0.374609
+
+
+ k=( 0.000000 0.222222 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.218653 0.065140 0.161533 0.173916 0.270417
+ 0.316402 0.326753 0.420515
+
+
+ k=( -0.111111 0.222222 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205699 0.040463 0.119603 0.170512 0.291795
+ 0.322339 0.335973 0.414493
+
+
+ k=( -0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182616 0.008881 0.073400 0.155028 0.295248
+ 0.352614 0.362699 0.407218
+
+
+ k=( -0.333333 0.222222 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153608 -0.034271 0.058404 0.136712 0.277978
+ 0.370926 0.376935 0.454843
+
+
+ k=( 0.555556 0.222222 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139547 -0.053589 0.063785 0.123376 0.264842
+ 0.374302 0.387695 0.420089
+
+
+ k=( 0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168009 -0.035387 0.117866 0.139185 0.274207
+ 0.320252 0.346357 0.442241
+
+
+ k=( 0.333333 0.111111 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197044 0.020977 0.131709 0.143537 0.279228
+ 0.322408 0.354688 0.391090
+
+
+ k=( 0.222222 0.111111 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220508 0.088692 0.147584 0.156286 0.276370
+ 0.321146 0.346829 0.374216
+
+
+ k=( 0.111111 0.111111 0.000000): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.233762 0.145280 0.164913 0.170934 0.273520
+ 0.321744 0.322515 0.340830
+
+
+ k=( 0.000000 0.111111 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.235676 0.138601 0.176184 0.189853 0.286254
+ 0.297706 0.305430 0.347447
+
+
+ k=( -0.111111 0.111111 0.000000): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.226129 0.103532 0.142095 0.185152 0.298392
+ 0.307904 0.312056 0.385218
+
+
+ k=( -0.222222 0.111111 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205820 0.041806 0.118226 0.170826 0.291125
+ 0.321018 0.335998 0.415355
+
+
+ k=( -0.333333 0.111111 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177579 -0.019106 0.109137 0.154973 0.279832
+ 0.325245 0.336820 0.462937
+
+
+ k=( -0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154898 -0.055537 0.109582 0.143541 0.273735
+ 0.320733 0.338157 0.495775
+
+
+ k=( -0.444444 0.000000 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164956 -0.050277 0.141997 0.154710 0.248291
+ 0.314325 0.328092 0.484902
+
+
+ k=( -0.333333 0.000000 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192533 -0.001082 0.148280 0.161094 0.255730
+ 0.318589 0.331907 0.481177
+
+
+ k=( -0.222222 0.000000 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.218787 0.067038 0.160068 0.173390 0.269484
+ 0.315637 0.326608 0.421335
+
+
+ k=( -0.111111 0.000000 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.235705 0.140949 0.174213 0.189060 0.285030
+ 0.297939 0.306113 0.347930
+
+
+ k=( 0.000000 0.000000 0.000000): 259 3-d basis functions
+ the 8 eigenvalues are:
+ -0.241473 0.181194 0.187161 0.199951 0.284113
+ 0.290735 0.294205 0.304347
+
+
+ fermi energy and band-weighting factors:
+
+FERMIE:
+ first approx. to ef (T=0) : 0.199951 htr (energy of the highest occ. eigenvalue)
+ number of occ. states (T=0) : 1460
+ first approx. to seigv (T=0) : 0.066871 htr
+ sum of weights of occ. states : 4.000000
+ sum of semicore eigenvalues : 0.000000 htr
+ sum of semicore charge : 0.000000 e
+
+
+
+FERHIS: Fermi-Energy by histogram:
+
+ bandgap : 0.020366 htr
+ charge neutrality (T=0) : 0.000000 (zero if the highest occ. eigenvalue is "entirely" occupied)
+
+ no eigenvalues within 8 tkb of ef reverts to the t=0 k method.
+ number of occ. states : 1460
+ sum of the valence weights : 4.000000
+ entropy : 0.000000 *kb htr/K = 0.00000 htr/K
+
+ sum of val. single particle energies: 0.0668714603 htr
+
+
+
+ valence density: spin= 1
+
+ l-like charge
+ atom s p d f total
+ --> 1 0.90181 1.19002 0.08485 0.00641 2.18491
+ --> 2 0.90181 1.19002 0.08485 0.00641 2.18491
+ Energy Parameters for spin: 1
+ Max. mismatch of energy parameters: 0.000000
+
+ energy parameters for window 1
+ atom s p d f
+ --> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+ --> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+
+ total charge for spin 1= 8.000000
+ interst. charge = 3.630187
+ mt charge= 2.184907 2.184907
+
+ total charge = 8.000000
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2176 2.
+ 2. 0. 0.5 -4.7227 2.
+ 2. 1. 0.5 -3.1234 2.
+ 2. 1. 1.5 -3.0996 4.
+ atom type 1 (spin 1)
+ kinetic energy= 0.285339986432E+03 sum of the eigenvalues= -0.158525946474E+03
+ 0.00180297 electrons lost from core.
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2176 2.
+ 2. 0. 0.5 -4.7227 2.
+ 2. 1. 0.5 -3.1234 2.
+ 2. 1. 1.5 -3.0996 4.
+ atom type 2 (spin 1)
+ kinetic energy= 0.285339986433E+03 sum of the eigenvalues= -0.158525946487E+03
+ 0.00180297 electrons lost from core.
+
+ alpha= 1.39398 acoff= 0.09754
+
+ alpha= 1.39398 acoff= 0.09754
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.633691
+ mt charge= 12.183154 12.183154
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.633691
+ mt charge= 12.183154 12.183154
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+
+ t o t a l e n e r g y
+
+ sum of eigenvalues = -316.9850215004
+
+ density-coulomb potential int -845.0240353414
+
+ density-effective potential i -898.8883637483
+
+ charge density-ex.-corr.energ -41.7077295066
+
+ FORCES: EQUATION A3 FOR ATOM TYPE 1
+ FX_A3= -0.016020 0.000000 FY_A3= -0.010289 0.000000 FZ_A3= -0.004019 0.000000
+ FORCES: EQUATION A3 FOR ATOM TYPE 2
+ FX_A3= 0.016020 0.000000 FY_A3= 0.010289 0.000000 FZ_A3= 0.004019 0.000000
+
+ el.-nucl. inter. diff. m.t. 342.3107933861
+
+ Madelung term for atom type: -6.5688226745
+
+ el.-nucl. inter. diff. m.t. 342.3107933684
+
+ Madelung term for atom type: -6.5688226814
+
+
+ ----> total energy= -580.0756370399 htr
+
+ ***** TOTAL FORCES ON ATOMS *****
+
+ TOTAL FORCE FOR ATOM TYPE= 1 X= 1.292 Y= 1.292 Z= 1.292
+ FX_TOT=-0.016020 FY_TOT=-0.010289 FZ_TOT=-0.004019
+ TOTAL FORCE FOR ATOM TYPE= 2 X= -1.369 Y= -1.344 Z= -1.318
+ FX_TOT= 0.016020 FY_TOT= 0.010289 FZ_TOT= 0.004019
+eps_force= 0.00001max= 0.00009
+
+
+ ---->(tkb*entropy) TS= 0.0000000000 htr
+
+
+ ----> free energy= -580.0756370399 htr
+
+
+ extrapolation for T->0
+ ----> total electron energy= -580.0756370399 htr
+ wrtdop title:alpha Si ordered*
+ wrtdop title:alpha Si ordered*
+
+----> distance of charge densities for spin 1 it= 2: 6.391827 me/bohr**3
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.648298
+ mt charge= 12.175851 12.175851
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.648298
+ mt charge= 12.175851 12.175851
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+ ******* it= 2 is completed********
+
+
+
+ it= 3
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.648298
+ mt charge= 12.175851 12.175851
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.648298
+ mt charge= 12.175851 12.175851
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+ p o t e n t i a l g e n e r a t o r
+
+
+ multipole moments for atom type= 1
+
+ l m original plane wave
+ 0 0 -0.51458E+00 0.00000E+00 0.78687E+00 -0.12865E-14
+ 1 0 0.14435E-02 0.00000E+00 0.11795E-02 -0.62171E-15
+ 1 1 -0.45746E-02 0.29007E-02 -0.37179E-02 0.23583E-02
+ 1 -1 0.45746E-02 0.29007E-02 0.37179E-02 0.23583E-02
+ 1 1 -0.45746E-02 0.29007E-02 -0.37179E-02 0.23583E-02
+ 1 -1 0.45746E-02 0.29007E-02 0.37179E-02 0.23583E-02
+ 2 0 0.53420E-03 0.00000E+00 0.51202E-03 0.86450E-17
+ 2 1 0.12655E-01 -0.19173E-01 0.12086E-01 -0.18285E-01
+ 2 -1 -0.12655E-01 -0.19173E-01 -0.12086E-01 -0.18285E-01
+ 2 2 -0.29692E-03 0.59872E-02 -0.28464E-03 0.57673E-02
+ 2 -2 -0.29692E-03 -0.59872E-02 -0.28464E-03 -0.57673E-02
+ 2 1 0.12655E-01 -0.19173E-01 0.12086E-01 -0.18285E-01
+ 2 -1 -0.12655E-01 -0.19173E-01 -0.12086E-01 -0.18285E-01
+ 2 2 -0.29692E-03 0.59872E-02 -0.28464E-03 0.57673E-02
+ 2 -2 -0.29692E-03 -0.59872E-02 -0.28464E-03 -0.57673E-02
+ 3 0 -0.86113E-02 0.00000E+00 -0.83643E-02 -0.98793E-15
+ 3 1 -0.10961E-01 0.73472E-02 -0.10585E-01 0.71002E-02
+ 3 -1 0.10961E-01 0.73472E-02 0.10585E-01 0.71002E-02
+ 3 2 -0.62778E-05 0.46391E+00 -0.54984E-05 0.45684E+00
+ 3 -2 -0.62778E-05 -0.46391E+00 -0.54984E-05 -0.45684E+00
+ 3 3 0.14131E-01 0.94503E-02 0.13647E-01 0.91358E-02
+ 3 -3 -0.14131E-01 0.94503E-02 -0.13647E-01 0.91358E-02
+ 3 1 -0.10961E-01 0.73472E-02 -0.10585E-01 0.71002E-02
+ 3 -1 0.10961E-01 0.73472E-02 0.10585E-01 0.71002E-02
+ 3 2 -0.62778E-05 0.46391E+00 -0.54984E-05 0.45684E+00
+ 3 -2 -0.62778E-05 -0.46391E+00 -0.54984E-05 -0.45684E+00
+ 3 3 0.14131E-01 0.94503E-02 0.13647E-01 0.91358E-02
+ 3 -3 -0.14131E-01 0.94503E-02 -0.13647E-01 0.91358E-02
+ 4 0 -0.27737E+00 0.00000E+00 -0.27338E+00 0.67110E-15
+ 4 1 0.18127E-03 -0.11253E-03 0.24266E-03 -0.21249E-03
+ 4 -1 -0.18127E-03 -0.11253E-03 -0.24266E-03 -0.21249E-03
+ 4 2 -0.32970E-03 -0.94632E-03 -0.32092E-03 -0.10004E-02
+ 4 -2 -0.32970E-03 0.94632E-03 -0.32092E-03 0.10004E-02
+ 4 3 0.39108E-03 0.24728E-03 0.55783E-03 0.51423E-03
+ 4 -3 -0.39108E-03 0.24728E-03 -0.55783E-03 0.51423E-03
+ 4 4 -0.16521E+00 -0.95486E-05 -0.16284E+00 -0.90697E-05
+ 4 -4 -0.16521E+00 0.95486E-05 -0.16284E+00 0.90697E-05
+ 4 1 0.18127E-03 -0.11253E-03 0.24266E-03 -0.21249E-03
+ 4 -1 -0.18127E-03 -0.11253E-03 -0.24266E-03 -0.21249E-03
+ 4 2 -0.32970E-03 -0.94632E-03 -0.32092E-03 -0.10004E-02
+ 4 -2 -0.32970E-03 0.94632E-03 -0.32092E-03 0.10004E-02
+ 4 3 0.39108E-03 0.24728E-03 0.55783E-03 0.51423E-03
+ 4 -3 -0.39108E-03 0.24728E-03 -0.55783E-03 0.51423E-03
+ 4 4 -0.16521E+00 -0.95486E-05 -0.16284E+00 -0.90697E-05
+ 4 -4 -0.16521E+00 0.95486E-05 -0.16284E+00 0.90697E-05
+ 5 0 0.55406E-02 0.00000E+00 0.54861E-02 -0.62281E-15
+ 5 1 0.51692E-02 -0.32213E-02 0.50247E-02 -0.31279E-02
+ 5 -1 -0.51692E-02 -0.32213E-02 -0.50247E-02 -0.31279E-02
+ 5 2 0.82305E-05 0.66725E-03 0.81138E-05 0.65477E-03
+ 5 -2 0.82305E-05 -0.66725E-03 0.81138E-05 -0.65477E-03
+ 5 3 0.19292E-01 0.12759E-01 0.18989E-01 0.12558E-01
+ 5 -3 -0.19292E-01 0.12759E-01 -0.18989E-01 0.12558E-01
+ 5 4 -0.51266E-02 -0.52474E-03 -0.50238E-02 -0.51489E-03
+ 5 -4 -0.51266E-02 0.52474E-03 -0.50238E-02 0.51489E-03
+ 5 5 -0.36147E-02 0.25580E-02 -0.36194E-02 0.25586E-02
+ 5 -5 0.36147E-02 0.25580E-02 0.36194E-02 0.25586E-02
+ 5 1 0.51692E-02 -0.32213E-02 0.50247E-02 -0.31279E-02
+ 5 -1 -0.51692E-02 -0.32213E-02 -0.50247E-02 -0.31279E-02
+ 5 2 0.82305E-05 0.66725E-03 0.81138E-05 0.65477E-03
+ 5 -2 0.82305E-05 -0.66725E-03 0.81138E-05 -0.65477E-03
+ 5 3 0.19292E-01 0.12759E-01 0.18989E-01 0.12558E-01
+ 5 -3 -0.19292E-01 0.12759E-01 -0.18989E-01 0.12558E-01
+ 5 4 -0.51266E-02 -0.52474E-03 -0.50238E-02 -0.51489E-03
+ 5 -4 -0.51266E-02 0.52474E-03 -0.50238E-02 0.51489E-03
+ 5 5 -0.36147E-02 0.25580E-02 -0.36194E-02 0.25586E-02
+ 5 -5 0.36147E-02 0.25580E-02 0.36194E-02 0.25586E-02
+ 6 0 0.11268E+00 0.00000E+00 0.11177E+00 0.11388E-14
+ 6 1 -0.70331E-02 0.10677E-01 -0.69839E-02 0.10604E-01
+ 6 -1 0.70331E-02 0.10677E-01 0.69839E-02 0.10604E-01
+ 6 2 0.13141E-03 -0.65788E-02 0.13046E-03 -0.65241E-02
+ 6 -2 0.13141E-03 0.65788E-02 0.13046E-03 0.65241E-02
+ 6 3 -0.46524E-02 -0.67648E-02 -0.46160E-02 -0.67124E-02
+ 6 -3 0.46524E-02 -0.67648E-02 0.46160E-02 -0.67124E-02
+ 6 4 -0.21166E+00 -0.69490E-05 -0.20995E+00 -0.70372E-05
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+ 8 -6 0.38397E-03 0.17397E-02 0.38769E-03 0.17879E-02
+ 8 7 -0.34634E-02 -0.50973E-02 -0.39056E-02 -0.57656E-02
+ 8 -7 0.34634E-02 -0.50973E-02 0.39056E-02 -0.57656E-02
+ 8 8 0.32378E-01 -0.51916E-06 0.34737E-01 -0.11852E-05
+ 8 -8 0.32378E-01 0.51916E-06 0.34737E-01 0.11852E-05
+
+ integral of pseudo charge density inside the slab= 0.000000 0.000000
+
+ coulomb potential in the interstitial region:
+
+ density-coulomb potential integrals
+
+
+ interstitial : 0.7641102917
+
+ muffin tin spheres : -845.0925843003
+
+ total density-coulomb potenti -844.3284740086
+ wrtdop title:alpha Si ordered*
+
+ interstitial potential average (vbar) = -0.028219
+
+ 999idsprs in starting of nmtxad= 0
+
+ density-effective potential integrals for spin 1
+
+
+ interstitial : -0.4680487305
+
+ muffin tin spheres : -897.7869917759
+
+ total density-effective poten -898.2550405065
+
+ charge density-energy density integrals
+
+
+ interstitial : -0.9625877239
+
+ muffin tin spheres : -40.7943058905
+
+ total charge density-energy d -41.7568936144
+ vgen: pottot deleted
+ wrtdop title:alpha Si ordered*
+ IT= 3 ISEC1= 99 standard diagonalization
+ Atom 1 3s branch from -4.71 to 1.08 htr. ; e_l = -0.1320
+ Atom 1 3p branch from -3.10 to 1.55 htr. ; e_l = 0.0518
+ Atom 1 3d branch from -9.99 to 1.96 htr. ; e_l = 0.2454
+ Atom 1 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4132
+ Atom 2 3s branch from -4.71 to 1.08 htr. ; e_l = -0.1320
+ Atom 2 3p branch from -3.10 to 1.55 htr. ; e_l = 0.0518
+ Atom 2 3d branch from -9.99 to 1.96 htr. ; e_l = 0.2454
+ Atom 2 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4132
+
+
+ wavefunction parameters for atom type 1:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13196 4.7855681E-01 -2.4405109E-01 2 -3.1183692E-01 -7.4508906E-01 2 1.0729837E-01 4.3267158E-01
+ 1 0.05177 -5.5401255E-01 9.8623897E-02 1 2.6554704E-01 7.3373309E-01 2 7.9235583E-02 4.3268662E-01
+ 2 0.24543 6.4485627E-01 1.6422436E-01 0 -2.3245916E-01 -7.3017754E-01 1 6.4884824E-02 4.3268411E-01
+ 3 0.41317 8.3811282E-01 7.5576956E-01 0 -1.2152794E-01 -6.2584155E-01 1 1.3105584E-02 4.3267872E-01
+ 4 0.41317 9.7741147E-01 1.4628662E+00 0 -8.2116914E-02 -5.6556964E-01 1 4.9140564E-03 4.3266819E-01
+ 5 0.41317 1.0890153E+00 2.2155081E+00 0 -6.1654740E-02 -5.2272183E-01 1 2.3788648E-03 4.3265548E-01
+ 6 0.41317 1.1859904E+00 3.0207139E+00 0 -4.8922268E-02 -4.8939736E-01 1 1.3187460E-03 4.3264038E-01
+ 7 0.41317 1.2734428E+00 3.8787344E+00 0 -4.0218326E-02 -4.6222651E-01 1 7.9799304E-04 4.3262282E-01
+ 8 0.41317 1.3539939E+00 4.7881584E+00 0 -3.3903876E-02 -4.3939630E-01 1 5.1409168E-04 4.3260278E-01
+
+
+ wavefunction parameters for atom type 2:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13196 4.7855680E-01 -2.4405109E-01 2 -3.1183692E-01 -7.4508906E-01 2 1.0729837E-01 4.3267158E-01
+ 1 0.05177 -5.5401254E-01 9.8623907E-02 1 2.6554704E-01 7.3373309E-01 2 7.9235585E-02 4.3268662E-01
+ 2 0.24543 6.4485627E-01 1.6422435E-01 0 -2.3245916E-01 -7.3017754E-01 1 6.4884826E-02 4.3268411E-01
+ 3 0.41317 8.3811282E-01 7.5576955E-01 0 -1.2152794E-01 -6.2584155E-01 1 1.3105584E-02 4.3267872E-01
+ 4 0.41317 9.7741147E-01 1.4628662E+00 0 -8.2116914E-02 -5.6556964E-01 1 4.9140564E-03 4.3266819E-01
+ 5 0.41317 1.0890153E+00 2.2155081E+00 0 -6.1654740E-02 -5.2272183E-01 1 2.3788648E-03 4.3265548E-01
+ 6 0.41317 1.1859904E+00 3.0207139E+00 0 -4.8922268E-02 -4.8939736E-01 1 1.3187461E-03 4.3264038E-01
+ 7 0.41317 1.2734428E+00 3.8787344E+00 0 -4.0218326E-02 -4.6222651E-01 1 7.9799304E-04 4.3262282E-01
+ 8 0.41317 1.3539939E+00 4.7881584E+00 0 -3.3903876E-02 -4.3939630E-01 1 5.1409169E-04 4.3260278E-01
+
+
+ k=( 0.444444 0.444444 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151102 -0.029665 0.161680 0.166190 0.260318
+ 0.325855 0.331117 0.487331
+
+
+ k=( 0.333333 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153680 -0.014866 0.136484 0.149371 0.284298
+ 0.328474 0.356841 0.457982
+
+
+ k=( 0.222222 0.444444 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147506 0.000577 0.097302 0.128945 0.264579
+ 0.364153 0.397596 0.412329
+
+
+ k=( 0.111111 0.444444 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.131780 -0.011244 0.095893 0.112476 0.240872
+ 0.285390 0.481218 0.483071
+
+
+ k=( 0.000000 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.106898 -0.044189 0.104267 0.109466 0.228710
+ 0.245049 0.546486 0.547335
+
+
+ k=( -0.111111 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083312 -0.067717 0.087312 0.105584 0.234212
+ 0.271426 0.544607 0.553614
+
+
+ k=( 0.222222 0.555556 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105512 -0.040644 0.062887 0.116228 0.247116
+ 0.344097 0.470201 0.473609
+
+
+ k=( 0.333333 0.555556 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125982 -0.030926 0.078321 0.134339 0.269726
+ 0.388517 0.399245 0.436244
+
+
+ k=( 0.555556 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141345 -0.034132 0.127189 0.154154 0.284456
+ 0.329113 0.347844 0.501578
+
+
+ k=( 0.444444 0.333333 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153721 -0.014677 0.134587 0.151135 0.284789
+ 0.329430 0.355145 0.456910
+
+
+ k=( 0.333333 0.333333 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163068 0.001728 0.123311 0.169281 0.291931
+ 0.338266 0.340568 0.477695
+
+
+ k=( 0.222222 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162584 0.019798 0.098154 0.148953 0.305370
+ 0.337762 0.385501 0.404851
+
+
+ k=( 0.111111 0.333333 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151727 0.015026 0.096632 0.120882 0.274419
+ 0.311623 0.404492 0.468458
+
+
+ k=( 0.000000 0.333333 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.130808 -0.013982 0.092347 0.117887 0.246056
+ 0.280078 0.481925 0.485552
+
+
+ k=( -0.111111 0.333333 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.101979 -0.046183 0.085408 0.095925 0.266624
+ 0.280841 0.472339 0.537901
+
+
+ k=( -0.222222 0.333333 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087689 -0.057091 0.062661 0.094365 0.278058
+ 0.344820 0.450694 0.459618
+
+
+ k=( 0.666667 0.333333 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112086 -0.033755 0.058710 0.111461 0.296075
+ 0.370972 0.433176 0.449251
+
+
+ k=( 0.555556 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135931 -0.023858 0.092463 0.134826 0.310410
+ 0.320276 0.404505 0.448011
+
+
+ k=( 0.444444 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147565 0.001066 0.095510 0.130211 0.265856
+ 0.362834 0.397625 0.411069
+
+
+ k=( 0.333333 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162592 0.020011 0.097357 0.149628 0.305738
+ 0.338550 0.384870 0.402931
+
+
+ k=( 0.222222 0.222222 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167407 0.029114 0.086760 0.168623 0.305086
+ 0.366321 0.376455 0.420487
+
+
+ k=( 0.111111 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161584 0.014010 0.102629 0.148762 0.312220
+ 0.337467 0.379231 0.409008
+
+
+ k=( 0.000000 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.145429 -0.006918 0.096690 0.134953 0.271539
+ 0.357199 0.399483 0.413847
+
+
+ k=( -0.111111 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.120291 -0.028483 0.070756 0.114943 0.292046
+ 0.347798 0.391889 0.481015
+
+
+ k=( -0.222222 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.091165 -0.052678 0.060681 0.087059 0.344932
+ 0.356313 0.376263 0.437766
+
+
+ k=( 0.666667 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095256 -0.046480 0.062877 0.082489 0.347203
+ 0.351192 0.374998 0.442036
+
+
+ k=( 0.555556 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123752 -0.019914 0.072208 0.107721 0.287427
+ 0.352725 0.386969 0.482564
+
+
+ k=( 0.444444 0.111111 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.131811 -0.011050 0.094618 0.113506 0.241980
+ 0.284384 0.480292 0.482776
+
+
+ k=( 0.333333 0.111111 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151704 0.014845 0.096863 0.120866 0.274591
+ 0.311352 0.404537 0.468276
+
+
+ k=( 0.222222 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161556 0.013701 0.103527 0.148151 0.311788
+ 0.336762 0.379833 0.410731
+
+
+ k=( 0.111111 0.111111 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.160966 -0.006685 0.130683 0.166929 0.294407
+ 0.339867 0.350205 0.474064
+
+
+ k=( 0.000000 0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150382 -0.024573 0.135492 0.156602 0.289389
+ 0.334460 0.357156 0.451280
+
+
+ k=( -0.111111 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.131171 -0.035385 0.091598 0.143285 0.312114
+ 0.329695 0.402107 0.442130
+
+
+ k=( -0.222222 0.111111 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105901 -0.045386 0.057863 0.118248 0.301788
+ 0.374806 0.425991 0.446070
+
+
+ k=( 0.666667 0.111111 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.081356 -0.064582 0.058828 0.099345 0.283946
+ 0.339031 0.448887 0.460564
+
+
+ k=( 0.555556 0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103757 -0.042993 0.086288 0.093209 0.268549
+ 0.279453 0.466923 0.537406
+
+
+ k=( 0.444444 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.106755 -0.044482 0.105204 0.108762 0.229140
+ 0.244524 0.546624 0.547163
+
+
+ k=( 0.333333 0.000000 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.130673 -0.014576 0.093788 0.117120 0.245034
+ 0.280827 0.481853 0.486851
+
+
+ k=( 0.222222 0.000000 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.145323 -0.007542 0.098330 0.134029 0.270177
+ 0.358293 0.399244 0.415534
+
+
+ k=( 0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150322 -0.024794 0.136759 0.155552 0.288897
+ 0.332931 0.359351 0.452379
+
+
+ k=( 0.000000 0.000000 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.146510 -0.040793 0.162380 0.171352 0.263886
+ 0.327621 0.338338 0.491489
+
+
+ k=( -0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135791 -0.046377 0.127682 0.160463 0.288705
+ 0.333612 0.349977 0.506099
+
+
+ k=( 0.222222 0.000000 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.120298 -0.043123 0.079585 0.139711 0.275698
+ 0.390634 0.401041 0.429956
+
+
+ k=( 0.333333 0.000000 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.100468 -0.048983 0.061303 0.121060 0.252981
+ 0.338452 0.470296 0.476070
+
+
+ k=( 0.555556 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.076232 -0.075136 0.082928 0.110144 0.240145
+ 0.265716 0.540454 0.553488
+
+
+ k=( 0.444444 -0.111111 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.081839 -0.069375 0.086554 0.106535 0.235415
+ 0.270213 0.543695 0.553739
+
+
+ k=( 0.333333 -0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.101433 -0.047169 0.085898 0.096009 0.266814
+ 0.280474 0.473453 0.538027
+
+
+ k=( 0.222222 -0.111111 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.119987 -0.029364 0.071529 0.114939 0.290592
+ 0.349100 0.392934 0.481178
+
+
+ k=( 0.111111 -0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.131007 -0.035760 0.091556 0.143670 0.311342
+ 0.330389 0.401912 0.443265
+
+
+ k=( 0.000000 -0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135732 -0.046442 0.126513 0.161808 0.289176
+ 0.335137 0.347521 0.505990
+
+
+ k=( 0.111111 0.111111 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135968 -0.046184 0.132419 0.155070 0.287455
+ 0.331585 0.354688 0.506613
+
+
+ k=( 0.222222 0.111111 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.131686 -0.034807 0.097123 0.136752 0.315432
+ 0.322184 0.409080 0.442645
+
+
+ k=( 0.333333 0.111111 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.121089 -0.027078 0.074231 0.110329 0.291751
+ 0.348980 0.388011 0.485685
+
+
+ k=( 0.444444 0.111111 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102983 -0.044430 0.086449 0.093904 0.267959
+ 0.279791 0.469237 0.537807
+
+
+ k=( 0.555556 0.222222 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105250 -0.040909 0.061776 0.117298 0.248384
+ 0.342863 0.468614 0.473792
+
+
+ k=( 0.333333 -0.222222 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.086504 -0.058592 0.061956 0.095397 0.279260
+ 0.343584 0.449918 0.460277
+
+
+ k=( 0.222222 -0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.090110 -0.054202 0.060496 0.087769 0.345527
+ 0.356082 0.376694 0.436925
+
+
+ k=( 0.111111 -0.222222 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105532 -0.045915 0.057372 0.118891 0.303249
+ 0.373077 0.425558 0.446170
+
+
+ k=( 0.000000 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.120211 -0.043088 0.078387 0.140759 0.277146
+ 0.390074 0.399078 0.429738
+
+
+ k=( 0.111111 0.222222 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.131682 -0.034674 0.095745 0.138097 0.315261
+ 0.323525 0.407391 0.441674
+
+
+ k=( 0.222222 0.222222 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137023 -0.019528 0.075735 0.149536 0.285969
+ 0.389924 0.392530 0.465679
+
+
+ k=( 0.333333 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134316 -0.010276 0.064336 0.129461 0.316836
+ 0.354740 0.385555 0.459632
+
+
+ k=( 0.444444 0.222222 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123226 -0.021178 0.070918 0.110129 0.286890
+ 0.352698 0.389595 0.479832
+
+
+ k=( 0.555556 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125865 -0.030956 0.076948 0.135682 0.271040
+ 0.387592 0.397754 0.435967
+
+
+ k=( 0.333333 0.666667 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111776 -0.034270 0.058105 0.112290 0.297444
+ 0.369351 0.432395 0.449712
+
+
+ k=( 0.222222 0.666667 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094546 -0.047599 0.062353 0.083465 0.346176
+ 0.352826 0.375247 0.441144
+
+
+ k=( 0.111111 0.666667 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079810 -0.066261 0.058094 0.100171 0.285231
+ 0.337828 0.448951 0.460313
+
+
+ k=( 0.000000 0.333333 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.100392 -0.048854 0.060130 0.121884 0.254360
+ 0.337283 0.469186 0.475663
+
+
+ k=( 0.111111 0.333333 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.121115 -0.026763 0.072725 0.111522 0.292979
+ 0.347679 0.388195 0.484268
+
+
+ k=( 0.222222 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134335 -0.010187 0.064269 0.129432 0.316952
+ 0.354372 0.385860 0.459879
+
+
+ k=( 0.333333 0.333333 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138997 -0.012397 0.070127 0.150393 0.286185
+ 0.384191 0.385749 0.471716
+
+
+ k=( 0.444444 0.333333 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135618 -0.024339 0.089574 0.138449 0.308385
+ 0.324445 0.400701 0.448197
+
+
+ k=( 0.444444 0.555556 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141292 -0.034191 0.125592 0.155982 0.284910
+ 0.329919 0.346080 0.501532
+
+
+ k=( 0.333333 0.555556 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135806 -0.024179 0.092306 0.135300 0.309218
+ 0.321404 0.404373 0.449079
+
+
+ k=( 0.222222 0.555556 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123556 -0.020580 0.072899 0.107640 0.286012
+ 0.354207 0.387889 0.482671
+
+
+ k=( 0.111111 0.555556 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103511 -0.043422 0.085715 0.094015 0.267701
+ 0.280247 0.468026 0.537437
+
+
+ k=( 0.000000 0.555556 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.077211 -0.074058 0.081989 0.110864 0.241451
+ 0.264560 0.539477 0.553327
+
+
+ k=( 0.111111 0.444444 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103126 -0.044138 0.085858 0.094296 0.267430
+ 0.280398 0.469182 0.537617
+
+
+ k=( 0.222222 0.444444 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123294 -0.021208 0.072231 0.108858 0.285763
+ 0.354180 0.389206 0.481268
+
+
+ k=( 0.333333 0.444444 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135651 -0.024420 0.090858 0.137105 0.308307
+ 0.323408 0.402439 0.449182
+
+
+ k=( 0.444444 0.444444 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141240 -0.034250 0.124222 0.157561 0.285384
+ 0.331258 0.343775 0.501518
+
+
+ k=( 0.444444 0.444444 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153764 -0.014477 0.133051 0.152507 0.285290
+ 0.330732 0.353093 0.455876
+
+
+ k=( 0.333333 0.444444 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163169 0.002033 0.124448 0.167510 0.291566
+ 0.337015 0.342837 0.477075
+
+
+ k=( 0.222222 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162740 0.020466 0.099056 0.147137 0.306164
+ 0.335955 0.385594 0.406418
+
+
+ k=( 0.111111 0.444444 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151946 0.016264 0.096288 0.119927 0.274795
+ 0.311618 0.403163 0.468688
+
+
+ k=( 0.000000 0.444444 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.131105 -0.012939 0.091360 0.117947 0.246275
+ 0.280087 0.480996 0.484349
+
+
+ k=( -0.111111 0.444444 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102369 -0.045487 0.085289 0.095652 0.266890
+ 0.280674 0.471246 0.537884
+
+
+ k=( -0.222222 0.444444 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087641 -0.057161 0.062691 0.094365 0.278052
+ 0.344798 0.451074 0.459323
+
+
+ k=( 0.666667 0.444444 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111967 -0.033903 0.058185 0.112106 0.295978
+ 0.371867 0.433639 0.448291
+
+
+ k=( 0.555556 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135903 -0.023762 0.091092 0.136224 0.310354
+ 0.321479 0.402668 0.447124
+
+
+ k=( 0.444444 0.333333 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163268 0.002324 0.125779 0.165537 0.291236
+ 0.336764 0.344089 0.476809
+
+
+ k=( 0.333333 0.333333 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177938 0.019328 0.167812 0.172341 0.267494
+ 0.330892 0.336042 0.491258
+
+
+ k=( 0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182141 0.041429 0.151238 0.153055 0.288970
+ 0.332322 0.366491 0.406076
+
+
+ k=( 0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.175358 0.051954 0.124767 0.132431 0.259700
+ 0.325751 0.406583 0.418962
+
+
+ k=( 0.000000 0.333333 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.157783 0.024849 0.118016 0.123711 0.234304
+ 0.281225 0.471584 0.471809
+
+
+ k=( -0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.130907 -0.014252 0.098789 0.112302 0.240279
+ 0.285202 0.482958 0.487663
+
+
+ k=( -0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103258 -0.045130 0.065484 0.116042 0.246882
+ 0.344082 0.474410 0.475555
+
+
+ k=( 0.666667 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111513 -0.033926 0.049965 0.128642 0.261321
+ 0.423489 0.446874 0.460664
+
+
+ k=( 0.555556 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139627 -0.010852 0.071598 0.147566 0.283469
+ 0.385921 0.388388 0.471166
+
+
+ k=( 0.444444 0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162903 0.021329 0.099266 0.145884 0.307472
+ 0.334806 0.384999 0.406126
+
+
+ k=( 0.333333 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182184 0.041803 0.149291 0.154523 0.289376
+ 0.333502 0.364963 0.404819
+
+
+ k=( 0.222222 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190926 0.063301 0.132080 0.184949 0.303484
+ 0.333329 0.344974 0.430420
+
+
+ k=( 0.111111 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.188470 0.070803 0.122469 0.164389 0.294659
+ 0.345466 0.368080 0.390742
+
+
+ k=( 0.000000 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.174866 0.047423 0.123069 0.138623 0.262705
+ 0.321967 0.408611 0.421041
+
+
+ k=( -0.111111 0.222222 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151072 0.011651 0.096638 0.124471 0.273285
+ 0.311517 0.408320 0.468374
+
+
+ k=( -0.222222 0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.121296 -0.026822 0.075328 0.109737 0.285220
+ 0.354833 0.391525 0.484690
+
+
+ k=( 0.666667 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109817 -0.038815 0.061053 0.111997 0.295730
+ 0.376293 0.429232 0.448244
+
+
+ k=( 0.555556 0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135308 -0.006999 0.064223 0.126906 0.314148
+ 0.355706 0.385809 0.460572
+
+
+ k=( 0.444444 0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152141 0.017320 0.096326 0.118794 0.275368
+ 0.311344 0.401867 0.468801
+
+
+ k=( 0.333333 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.175401 0.052530 0.122820 0.133691 0.260487
+ 0.325196 0.406244 0.418043
+
+
+ k=( 0.222222 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.188465 0.070668 0.122591 0.164462 0.294703
+ 0.345533 0.367875 0.390549
+
+
+ k=( 0.111111 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190379 0.056973 0.138526 0.183383 0.306570
+ 0.340137 0.344857 0.426288
+
+
+ k=( 0.000000 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.181051 0.033864 0.150771 0.160054 0.294117
+ 0.337130 0.367487 0.399217
+
+
+ k=( -0.111111 0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161105 0.012247 0.099618 0.154313 0.309343
+ 0.343013 0.379235 0.404630
+
+
+ k=( -0.222222 0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132833 -0.014672 0.063939 0.133344 0.320477
+ 0.353304 0.385441 0.459352
+
+
+ k=( -0.333333 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108141 -0.041353 0.057968 0.116023 0.302414
+ 0.368399 0.426915 0.448711
+
+
+ k=( 0.555556 0.111111 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122485 -0.023155 0.071788 0.110013 0.292160
+ 0.348355 0.386463 0.483589
+
+
+ k=( 0.444444 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.131268 -0.012505 0.091827 0.117239 0.245463
+ 0.280864 0.479955 0.484494
+
+
+ k=( 0.333333 0.000000 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.157759 0.024625 0.119048 0.122965 0.234445
+ 0.280978 0.471441 0.471792
+
+
+ k=( 0.222222 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.174799 0.046560 0.124943 0.137843 0.262073
+ 0.322143 0.408630 0.422216
+
+
+ k=( 0.111111 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.180997 0.033440 0.151613 0.159825 0.293743
+ 0.335488 0.369321 0.400455
+
+
+ k=( 0.000000 0.000000 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176124 0.010579 0.168953 0.177952 0.271368
+ 0.332672 0.343059 0.492398
+
+
+ k=( -0.111111 0.000000 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.160643 -0.007561 0.126791 0.172729 0.295265
+ 0.339145 0.348045 0.474176
+
+
+ k=( -0.222222 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136013 -0.021692 0.073274 0.153876 0.289626
+ 0.385739 0.390597 0.466286
+
+
+ k=( -0.333333 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107059 -0.041862 0.048058 0.134236 0.267548
+ 0.416664 0.440577 0.465271
+
+
+ k=( 0.555556 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102248 -0.045700 0.059567 0.121190 0.253137
+ 0.338386 0.467330 0.475120
+
+
+ k=( 0.444444 -0.111111 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102220 -0.045783 0.085769 0.095370 0.267380
+ 0.280106 0.471306 0.538078
+
+
+ k=( 0.333333 -0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.130640 -0.015081 0.098483 0.113274 0.241176
+ 0.284166 0.483135 0.488389
+
+
+ k=( 0.222222 -0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150827 0.010353 0.097104 0.125387 0.273097
+ 0.311248 0.409618 0.468285
+
+
+ k=( 0.111111 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.160914 0.011316 0.099683 0.155374 0.308240
+ 0.343871 0.379800 0.404975
+
+
+ k=( 0.000000 -0.111111 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.160531 -0.007880 0.125846 0.174297 0.295638
+ 0.339306 0.346871 0.475210
+
+
+ k=( -0.111111 -0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150160 -0.025389 0.142476 0.150304 0.287514
+ 0.330115 0.364059 0.455882
+
+
+ k=( -0.222222 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.131226 -0.035828 0.096572 0.138252 0.311724
+ 0.325591 0.408273 0.446490
+
+
+ k=( -0.333333 -0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.106345 -0.045005 0.059937 0.115919 0.302168
+ 0.371646 0.423898 0.449207
+
+
+ k=( 0.555556 -0.111111 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.081104 -0.064892 0.058897 0.099352 0.283929
+ 0.338982 0.449648 0.460025
+
+
+ k=( 0.444444 -0.222222 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.086363 -0.058792 0.062032 0.095397 0.279244
+ 0.343527 0.450830 0.459590
+
+
+ k=( 0.333333 -0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102129 -0.047006 0.065235 0.117048 0.248072
+ 0.342872 0.474213 0.476331
+
+
+ k=( 0.222222 -0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.120522 -0.028683 0.075121 0.111180 0.286191
+ 0.353664 0.392611 0.484383
+
+
+ k=( 0.111111 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132297 -0.016273 0.064071 0.134451 0.322010
+ 0.352766 0.385175 0.458952
+
+
+ k=( 0.000000 -0.222222 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135667 -0.022463 0.072668 0.155075 0.291094
+ 0.384440 0.389662 0.466939
+
+
+ k=( -0.111111 -0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.131057 -0.036069 0.095180 0.139954 0.311012
+ 0.327396 0.406402 0.446640
+
+
+ k=( -0.222222 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.120613 -0.043121 0.083699 0.135782 0.271950
+ 0.392749 0.405356 0.431436
+
+
+ k=( 0.333333 0.222222 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107421 -0.043471 0.061903 0.113437 0.298318
+ 0.376177 0.424778 0.449646
+
+
+ k=( 0.444444 0.222222 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093559 -0.049192 0.062301 0.084206 0.348006
+ 0.351127 0.375859 0.440492
+
+
+ k=( 0.444444 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111522 -0.034597 0.057103 0.113557 0.297216
+ 0.371124 0.433254 0.448079
+
+
+ k=( 0.333333 0.666667 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110648 -0.035573 0.049637 0.129802 0.262583
+ 0.421830 0.445497 0.461475
+
+
+ k=( 0.222222 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108563 -0.041177 0.060866 0.113385 0.296921
+ 0.377100 0.427530 0.447768
+
+
+ k=( 0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.106824 -0.043738 0.057906 0.117218 0.303704
+ 0.369091 0.425505 0.447946
+
+
+ k=( 0.000000 -0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.106101 -0.043462 0.047757 0.135145 0.268945
+ 0.415298 0.439198 0.467189
+
+
+ k=( -0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105893 -0.045581 0.058873 0.117161 0.303590
+ 0.370733 0.423997 0.448173
+
+
+ k=( 0.222222 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107336 -0.043519 0.061318 0.114050 0.298267
+ 0.377009 0.425270 0.448523
+
+
+ k=( 0.333333 0.333333 0.666667): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109763 -0.037229 0.049376 0.130843 0.263942
+ 0.420073 0.444026 0.462821
+
+
+ k=( 0.444444 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111209 -0.035117 0.056586 0.114285 0.298669
+ 0.369404 0.432336 0.448756
+
+
+ k=( 0.444444 0.555556 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135746 -0.024002 0.089656 0.138037 0.309288
+ 0.323598 0.400800 0.447206
+
+
+ k=( 0.333333 0.555556 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139313 -0.011613 0.070805 0.149046 0.284766
+ 0.384824 0.387347 0.471224
+
+
+ k=( 0.222222 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134833 -0.008549 0.064167 0.128216 0.315492
+ 0.354983 0.385949 0.460334
+
+
+ k=( 0.111111 0.555556 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.121820 -0.024799 0.071498 0.111381 0.293177
+ 0.347345 0.387439 0.483221
+
+
+ k=( 0.000000 0.555556 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.101307 -0.047185 0.059261 0.121950 0.254438
+ 0.337242 0.467673 0.475240
+
+
+ k=( -0.111111 0.555556 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079692 -0.066401 0.058119 0.100174 0.285224
+ 0.337810 0.449229 0.460118
+
+
+ k=( 0.222222 0.444444 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093698 -0.048942 0.062103 0.084269 0.346685
+ 0.352693 0.375680 0.440346
+
+
+ k=( 0.333333 0.444444 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111344 -0.034938 0.057066 0.113659 0.298802
+ 0.368524 0.431944 0.449427
+
+
+ k=( 0.555556 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125755 -0.030969 0.075669 0.136884 0.272451
+ 0.386813 0.395966 0.435807
+
+
+ k=( 0.444444 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147632 0.001608 0.093808 0.131309 0.267207
+ 0.361390 0.398079 0.409477
+
+
+ k=( 0.333333 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162760 0.020930 0.097380 0.148508 0.306934
+ 0.337476 0.384277 0.402698
+
+
+ k=( 0.222222 0.444444 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167676 0.030835 0.086453 0.167102 0.303688
+ 0.367909 0.375785 0.421027
+
+
+ k=( 0.111111 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161967 0.016095 0.101617 0.147839 0.312032
+ 0.336632 0.379773 0.407658
+
+
+ k=( 0.000000 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.145957 -0.004755 0.094713 0.135159 0.271654
+ 0.357137 0.399154 0.411946
+
+
+ k=( -0.111111 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.121003 -0.026556 0.069596 0.114797 0.292204
+ 0.347468 0.391177 0.479911
+
+
+ k=( -0.222222 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092037 -0.051405 0.060959 0.086344 0.344599
+ 0.356090 0.375968 0.438705
+
+
+ k=( 0.666667 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095180 -0.046624 0.063009 0.082439 0.348693
+ 0.349569 0.375088 0.442129
+
+
+ k=( 0.555556 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123703 -0.019818 0.070822 0.108992 0.288647
+ 0.351151 0.387367 0.481149
+
+
+ k=( 0.444444 0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162915 0.021580 0.098381 0.146588 0.307875
+ 0.335538 0.384322 0.404318
+
+
+ k=( 0.333333 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182230 0.042209 0.147921 0.155363 0.289774
+ 0.334955 0.363167 0.403600
+
+
+ k=( 0.222222 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191007 0.064001 0.132790 0.182987 0.303190
+ 0.335111 0.343987 0.430039
+
+
+ k=( 0.111111 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.188589 0.072521 0.121996 0.162773 0.295082
+ 0.344980 0.367415 0.391025
+
+
+ k=( 0.000000 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.175032 0.049217 0.120985 0.138742 0.262920
+ 0.322272 0.407869 0.419501
+
+
+ k=( -0.111111 0.333333 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151293 0.012822 0.096261 0.123631 0.273631
+ 0.311515 0.407046 0.468367
+
+
+ k=( -0.222222 0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.121564 -0.026237 0.076057 0.108524 0.285441
+ 0.354831 0.390281 0.486047
+
+
+ k=( 0.666667 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109908 -0.038746 0.061645 0.111357 0.295783
+ 0.375414 0.428718 0.449482
+
+
+ k=( 0.555556 0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135297 -0.007054 0.064267 0.126923 0.314090
+ 0.355921 0.385614 0.460437
+
+
+ k=( 0.444444 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167941 0.032534 0.086271 0.165434 0.302465
+ 0.369334 0.375234 0.421531
+
+
+ k=( 0.333333 0.222222 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191087 0.064654 0.133733 0.180823 0.302980
+ 0.337424 0.342419 0.429771
+
+
+ k=( 0.222222 0.222222 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.203946 0.088484 0.179418 0.184096 0.280747
+ 0.329645 0.334108 0.441090
+
+
+ k=( 0.111111 0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205494 0.110250 0.162765 0.170308 0.286737
+ 0.334348 0.361133 0.387019
+
+
+ k=( 0.000000 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.195593 0.096948 0.144373 0.151373 0.255388
+ 0.337379 0.399113 0.400086
+
+
+ k=( -0.111111 0.222222 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.174867 0.046837 0.130744 0.132193 0.258976
+ 0.324599 0.409010 0.423548
+
+
+ k=( -0.222222 0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.145983 -0.005827 0.103280 0.128364 0.264150
+ 0.363450 0.399460 0.418111
+
+
+ k=( -0.333333 0.222222 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123063 -0.038095 0.083196 0.133697 0.269415
+ 0.391670 0.404872 0.434158
+
+
+ k=( 0.555556 0.222222 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138486 -0.015187 0.075067 0.147071 0.283332
+ 0.388578 0.393131 0.467970
+
+
+ k=( 0.444444 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162320 0.017876 0.101631 0.146140 0.311625
+ 0.334949 0.380913 0.408012
+
+
+ k=( 0.333333 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.188703 0.074093 0.121843 0.161020 0.295618
+ 0.344471 0.366604 0.391167
+
+
+ k=( 0.222222 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205517 0.110854 0.163800 0.168476 0.287036
+ 0.335112 0.360006 0.386335
+
+
+ k=( 0.111111 0.111111 0.222222): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.211143 0.124132 0.159117 0.198207 0.314643
+ 0.318687 0.324633 0.401294
+
+
+ k=( 0.000000 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205225 0.103255 0.167812 0.172781 0.288706
+ 0.336426 0.360782 0.385874
+
+
+ k=( -0.111111 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.188110 0.066404 0.122667 0.169810 0.293288
+ 0.345747 0.370974 0.390642
+
+
+ k=( -0.222222 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161449 0.013624 0.100584 0.152395 0.305260
+ 0.340089 0.383923 0.409795
+
+
+ k=( -0.333333 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132933 -0.031599 0.093983 0.138539 0.308760
+ 0.326093 0.405691 0.449193
+
+
+ k=( 0.555556 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133639 -0.029928 0.094748 0.136179 0.314124
+ 0.321141 0.406667 0.443344
+
+
+ k=( 0.444444 0.000000 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.146373 -0.003221 0.094375 0.134431 0.270418
+ 0.358258 0.398417 0.411803
+
+
+ k=( 0.333333 0.000000 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.175130 0.050111 0.120844 0.138037 0.262514
+ 0.322778 0.407067 0.419207
+
+
+ k=( 0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.195586 0.096579 0.145662 0.150544 0.255463
+ 0.337158 0.399183 0.399834
+
+
+ k=( 0.111111 0.000000 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205197 0.102506 0.167340 0.174343 0.288460
+ 0.335532 0.361797 0.386309
+
+
+ k=( 0.000000 0.000000 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.203338 0.079899 0.181536 0.190844 0.285306
+ 0.330003 0.338437 0.437349
+
+
+ k=( -0.111111 0.000000 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190129 0.055172 0.135706 0.189790 0.306948
+ 0.333835 0.349283 0.427029
+
+
+ k=( -0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.166590 0.024440 0.087010 0.173561 0.308364
+ 0.362785 0.378294 0.418983
+
+
+ k=( -0.333333 0.000000 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136848 -0.018881 0.071125 0.154238 0.289704
+ 0.382767 0.388449 0.469072
+
+
+ k=( 0.555556 0.000000 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122520 -0.038138 0.076431 0.140168 0.275888
+ 0.387719 0.397324 0.432327
+
+
+ k=( 0.444444 -0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.121404 -0.025543 0.069268 0.114611 0.290901
+ 0.348475 0.391515 0.478937
+
+
+ k=( 0.333333 -0.111111 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151270 0.012649 0.096463 0.123637 0.273795
+ 0.311251 0.407094 0.468178
+
+
+ k=( 0.222222 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.174744 0.045665 0.130717 0.133466 0.259535
+ 0.323720 0.409446 0.424139
+
+
+ k=( 0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.187983 0.064784 0.123206 0.171320 0.292983
+ 0.345739 0.371855 0.390518
+
+
+ k=( 0.000000 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190043 0.054492 0.135181 0.191559 0.307295
+ 0.332119 0.350227 0.427438
+
+
+ k=( -0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.180846 0.032338 0.153370 0.159628 0.292577
+ 0.331891 0.373560 0.404346
+
+
+ k=( -0.222222 -0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161016 0.011219 0.102695 0.152066 0.307907
+ 0.339654 0.381790 0.411896
+
+
+ k=( -0.333333 -0.111111 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132801 -0.014805 0.064034 0.133394 0.320242
+ 0.353935 0.384982 0.458906
+
+
+ k=( -0.444444 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107614 -0.041942 0.056049 0.118384 0.301877
+ 0.371695 0.428856 0.446214
+
+
+ k=( 0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.091881 -0.051668 0.061137 0.086298 0.345124
+ 0.355278 0.376195 0.438842
+
+
+ k=( 0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.121065 -0.027531 0.076584 0.108776 0.286647
+ 0.353634 0.390162 0.486991
+
+
+ k=( 0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.145519 -0.007496 0.103468 0.129434 0.265301
+ 0.362133 0.399896 0.418744
+
+
+ k=( 0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161070 0.011772 0.100866 0.153886 0.305863
+ 0.341479 0.382776 0.409482
+
+
+ k=( 0.000000 -0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.166310 0.022814 0.087350 0.174935 0.309833
+ 0.361227 0.379168 0.418385
+
+
+ k=( -0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.160853 0.010597 0.101894 0.153705 0.307224
+ 0.341232 0.381732 0.410536
+
+
+ k=( -0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.145056 -0.009118 0.103753 0.130314 0.266536
+ 0.360803 0.400521 0.419166
+
+
+ k=( -0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.120298 -0.029356 0.076361 0.110179 0.287699
+ 0.352421 0.391257 0.486671
+
+
+ k=( -0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.090898 -0.053116 0.060955 0.086995 0.345832
+ 0.354941 0.376641 0.437979
+
+
+ k=( 0.444444 0.666667 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094334 -0.047989 0.062686 0.083350 0.348488
+ 0.350138 0.375513 0.441385
+
+
+ k=( 0.333333 0.666667 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108740 -0.041060 0.062043 0.112134 0.297025
+ 0.375386 0.426524 0.450136
+
+
+ k=( -0.222222 0.333333 -0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.121864 -0.040596 0.083411 0.134815 0.270632
+ 0.392086 0.405241 0.432832
+
+
+ k=( 0.111111 -0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.131926 -0.033955 0.093900 0.140116 0.309482
+ 0.327663 0.405104 0.448012
+
+
+ k=( 0.000000 -0.333333 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136092 -0.021066 0.071612 0.155259 0.291132
+ 0.382920 0.388595 0.468455
+
+
+ k=( -0.111111 -0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132285 -0.016322 0.064106 0.134470 0.321911
+ 0.353012 0.385008 0.458778
+
+
+ k=( -0.222222 -0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.120023 -0.029923 0.075627 0.111370 0.287463
+ 0.352449 0.392462 0.485423
+
+
+ k=( -0.333333 -0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.100974 -0.048870 0.065020 0.117936 0.249345
+ 0.341629 0.475040 0.476092
+
+
+ k=( -0.444444 -0.333333 0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085112 -0.060330 0.061375 0.096330 0.280516
+ 0.342237 0.450192 0.460132
+
+
+ k=( 0.444444 0.555556 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123439 -0.020454 0.070199 0.110183 0.288358
+ 0.351154 0.388672 0.479820
+
+
+ k=( 0.333333 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134803 -0.008693 0.064279 0.128261 0.315324
+ 0.355564 0.385445 0.459956
+
+
+ k=( 0.222222 0.555556 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137763 -0.017357 0.075363 0.148373 0.284589
+ 0.388991 0.393111 0.466716
+
+
+ k=( 0.111111 0.555556 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132674 -0.032228 0.094536 0.137858 0.314394
+ 0.323179 0.406150 0.442094
+
+
+ k=( 0.000000 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.121352 -0.040576 0.076822 0.140991 0.277238
+ 0.388537 0.397213 0.431031
+
+
+ k=( 0.111111 0.444444 -0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.106431 -0.044150 0.056460 0.118961 0.303301
+ 0.371495 0.427005 0.446175
+
+
+ k=( 0.222222 0.444444 -0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.090002 -0.054373 0.060595 0.087748 0.345872
+ 0.355556 0.376843 0.437002
+
+
+ k=( 0.333333 0.444444 -0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085212 -0.060194 0.061329 0.096329 0.280526
+ 0.342272 0.449668 0.460516
+
+
+ k=( 0.555556 0.555556 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105024 -0.041100 0.060702 0.118253 0.249735
+ 0.341577 0.467413 0.473635
+
+
+ k=( 0.444444 0.444444 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.131862 -0.010770 0.093366 0.114411 0.243130
+ 0.283372 0.480288 0.481571
+
+
+ k=( 0.333333 0.444444 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151909 0.015967 0.096680 0.119886 0.275078
+ 0.311175 0.403232 0.468403
+
+
+ k=( 0.222222 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161917 0.015478 0.103463 0.146560 0.311159
+ 0.335251 0.381000 0.411103
+
+
+ k=( 0.111111 0.444444 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161503 -0.004725 0.130394 0.165687 0.293441
+ 0.338255 0.350605 0.474152
+
+
+ k=( 0.000000 0.444444 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151132 -0.022381 0.133673 0.157061 0.288827
+ 0.334544 0.354986 0.451447
+
+
+ k=( -0.111111 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132171 -0.032936 0.090390 0.143085 0.311311
+ 0.329264 0.400874 0.442500
+
+
+ k=( -0.222222 0.444444 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107142 -0.043100 0.057409 0.117697 0.300335
+ 0.375004 0.428117 0.445651
+
+
+ k=( 0.666667 0.444444 0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082703 -0.063080 0.059528 0.098538 0.282618
+ 0.340284 0.449244 0.460426
+
+
+ k=( 0.555556 0.444444 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103674 -0.043166 0.086714 0.092904 0.268928
+ 0.279027 0.466953 0.537518
+
+
+ k=( 0.444444 0.333333 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152128 0.017206 0.096483 0.118771 0.275478
+ 0.311175 0.401892 0.468696
+
+
+ k=( 0.333333 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.175448 0.053216 0.120975 0.134713 0.261273
+ 0.324667 0.406216 0.416844
+
+
+ k=( 0.222222 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.188581 0.072291 0.122209 0.162884 0.295156
+ 0.345096 0.367071 0.390722
+
+
+ k=( 0.111111 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190570 0.058844 0.138047 0.181783 0.305548
+ 0.340152 0.344360 0.426801
+
+
+ k=( 0.000000 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.181331 0.035831 0.148683 0.160271 0.293400
+ 0.337811 0.365409 0.399119
+
+
+ k=( -0.111111 0.333333 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161493 0.014321 0.098512 0.153527 0.309015
+ 0.342388 0.379754 0.403146
+
+
+ k=( -0.222222 0.333333 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133344 -0.013106 0.063802 0.132284 0.318763
+ 0.354246 0.385415 0.459592
+
+
+ k=( -0.333333 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108573 -0.040763 0.058993 0.114786 0.300945
+ 0.369326 0.427020 0.449555
+
+
+ k=( 0.555556 0.333333 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122479 -0.023424 0.073286 0.108795 0.290877
+ 0.349827 0.386176 0.484997
+
+
+ k=( 0.444444 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162297 0.017567 0.102583 0.145467 0.311182
+ 0.334274 0.381540 0.409732
+
+
+ k=( 0.333333 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.188700 0.074002 0.121930 0.161059 0.295647
+ 0.344518 0.366469 0.391055
+
+
+ k=( 0.222222 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205540 0.111583 0.164809 0.166522 0.287306
+ 0.336035 0.358786 0.385681
+
+
+ k=( 0.111111 0.222222 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.211196 0.126126 0.158538 0.196169 0.313939
+ 0.320503 0.323530 0.401150
+
+
+ k=( 0.000000 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205310 0.105444 0.165866 0.172158 0.288561
+ 0.337002 0.359591 0.385449
+
+
+ k=( -0.111111 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.188231 0.067997 0.122105 0.168427 0.293623
+ 0.345643 0.370033 0.390678
+
+
+ k=( -0.222222 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161610 0.014272 0.101354 0.150761 0.305903
+ 0.338490 0.384038 0.411196
+
+
+ k=( -0.333333 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133094 -0.031358 0.095387 0.136818 0.309400
+ 0.324335 0.407627 0.449048
+
+
+ k=( 0.555556 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133650 -0.030055 0.096176 0.134779 0.314480
+ 0.319606 0.408493 0.444205
+
+
+ k=( 0.444444 0.111111 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162031 -0.002759 0.130280 0.164202 0.292573
+ 0.337288 0.350332 0.474861
+
+
+ k=( 0.333333 0.111111 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190760 0.060725 0.137747 0.179950 0.304682
+ 0.341047 0.342899 0.427366
+
+
+ k=( 0.222222 0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.211248 0.128076 0.158310 0.193802 0.314008
+ 0.321607 0.322418 0.400960
+
+
+ k=( 0.111111 0.111111 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220805 0.165220 0.193536 0.198658 0.295472
+ 0.313396 0.316975 0.367858
+
+
+ k=( 0.000000 0.111111 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.218765 0.166120 0.179094 0.189436 0.284412
+ 0.333739 0.337494 0.359523
+
+
+ k=( -0.111111 0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205241 0.103861 0.162226 0.178622 0.286721
+ 0.332981 0.364598 0.388290
+
+
+ k=( -0.222222 0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.181316 0.035504 0.151118 0.159102 0.290419
+ 0.330651 0.372665 0.406608
+
+
+ k=( -0.333333 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151565 -0.021391 0.142170 0.148138 0.285456
+ 0.328156 0.363361 0.458236
+
+
+ k=( 0.555556 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138323 -0.041189 0.132173 0.152727 0.285544
+ 0.329356 0.354340 0.504627
+
+
+ k=( 0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151809 -0.020409 0.133147 0.156395 0.287842
+ 0.333033 0.355081 0.452625
+
+
+ k=( 0.333333 0.000000 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.181555 0.037383 0.147805 0.159849 0.292398
+ 0.336749 0.365234 0.400228
+
+
+ k=( 0.222222 0.000000 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205366 0.106866 0.164579 0.171958 0.288224
+ 0.336618 0.359467 0.385458
+
+
+ k=( 0.111111 0.000000 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.218764 0.165039 0.181085 0.188634 0.284372
+ 0.334358 0.336759 0.359463
+
+
+ k=( 0.000000 0.000000 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220674 0.154443 0.197283 0.207723 0.301153
+ 0.310215 0.316274 0.365284
+
+
+ k=( -0.111111 0.000000 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.210982 0.119432 0.158888 0.205379 0.311665
+ 0.319209 0.326892 0.401645
+
+
+ k=( -0.222222 0.000000 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190351 0.057585 0.133264 0.190484 0.305599
+ 0.331055 0.349433 0.428719
+
+
+ k=( -0.333333 0.000000 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161508 -0.004229 0.123931 0.173739 0.294143
+ 0.336396 0.346299 0.476132
+
+
+ k=( -0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138042 -0.041498 0.124498 0.161499 0.287734
+ 0.333047 0.346023 0.504129
+
+
+ k=( 0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132980 -0.030874 0.089171 0.143215 0.309953
+ 0.329367 0.399517 0.443838
+
+
+ k=( 0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161690 0.015457 0.097517 0.153753 0.307678
+ 0.342636 0.380844 0.401879
+
+
+ k=( 0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.188226 0.067874 0.122210 0.168507 0.293662
+ 0.345693 0.369852 0.390480
+
+
+ k=( 0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205179 0.102291 0.163493 0.179141 0.287109
+ 0.333211 0.364631 0.388032
+
+
+ k=( 0.000000 -0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.210927 0.117707 0.159490 0.207212 0.311659
+ 0.318296 0.327831 0.401669
+
+
+ k=( -0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205118 0.100817 0.164835 0.179441 0.287518
+ 0.333516 0.364638 0.387806
+
+
+ k=( -0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.188102 0.066218 0.122821 0.169944 0.293346
+ 0.345822 0.370696 0.390319
+
+
+ k=( -0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161506 0.014501 0.097644 0.154772 0.306609
+ 0.343539 0.381401 0.402154
+
+
+ k=( -0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132830 -0.031243 0.089149 0.143583 0.309240
+ 0.330018 0.399388 0.444863
+
+
+ k=( -0.444444 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107958 -0.041418 0.056505 0.117762 0.300373
+ 0.373473 0.429555 0.445772
+
+
+ k=( -0.333333 0.222222 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133325 -0.013191 0.063865 0.132315 0.318633
+ 0.354629 0.385119 0.459326
+
+
+ k=( -0.222222 0.222222 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161393 0.013041 0.102438 0.150613 0.307185
+ 0.338303 0.382950 0.412245
+
+
+ k=( -0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.181080 0.033902 0.151999 0.159657 0.291458
+ 0.331198 0.373199 0.405476
+
+
+ k=( 0.000000 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190155 0.055674 0.133987 0.191920 0.306589
+ 0.330711 0.350331 0.428309
+
+
+ k=( 0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.187980 0.064718 0.123259 0.171372 0.293003
+ 0.345765 0.371755 0.390394
+
+
+ k=( 0.222222 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.174626 0.044574 0.131178 0.134133 0.260100
+ 0.322896 0.410068 0.424561
+
+
+ k=( -0.333333 -0.222222 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151034 0.011381 0.096944 0.124492 0.273541
+ 0.311101 0.408400 0.468065
+
+
+ k=( -0.444444 -0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.121129 -0.026396 0.070038 0.114603 0.289414
+ 0.349905 0.392514 0.478978
+
+
+ k=( 0.555556 0.333333 -0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082571 -0.063247 0.059571 0.098542 0.282607
+ 0.340252 0.449737 0.460072
+
+
+ k=( -0.333333 0.333333 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107707 -0.042574 0.059995 0.114739 0.300815
+ 0.370927 0.425499 0.449840
+
+
+ k=( -0.222222 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132256 -0.033474 0.096697 0.136692 0.310821
+ 0.324115 0.408913 0.447716
+
+
+ k=( -0.111111 0.333333 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150869 -0.023396 0.141993 0.149591 0.286445
+ 0.329015 0.363837 0.457083
+
+
+ k=( 0.000000 0.333333 -0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.160968 -0.006223 0.124430 0.174818 0.295048
+ 0.337584 0.346349 0.476188
+
+
+ k=( 0.111111 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161119 0.012435 0.098704 0.155607 0.306846
+ 0.344148 0.380864 0.403775
+
+
+ k=( 0.222222 0.333333 -0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150812 0.010254 0.097212 0.125399 0.273191
+ 0.311094 0.409649 0.468166
+
+
+ k=( 0.333333 0.333333 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.130391 -0.015834 0.098211 0.114114 0.242106
+ 0.283147 0.483691 0.488761
+
+
+ k=( 0.444444 0.333333 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.101735 -0.046660 0.086167 0.095480 0.267396
+ 0.279944 0.472439 0.538212
+
+
+ k=( 0.444444 0.555556 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103287 -0.043887 0.086724 0.093325 0.268614
+ 0.279210 0.468109 0.537738
+
+
+ k=( 0.333333 0.555556 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.121788 -0.025383 0.074503 0.108971 0.290668
+ 0.350114 0.386969 0.486047
+
+
+ k=( 0.222222 0.555556 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132690 -0.032488 0.097339 0.135116 0.314819
+ 0.320406 0.409671 0.443920
+
+
+ k=( 0.111111 0.555556 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137170 -0.043671 0.132173 0.154059 0.286457
+ 0.330301 0.354690 0.505605
+
+
+ k=( 0.000000 0.444444 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136884 -0.043986 0.124929 0.162345 0.288660
+ 0.334890 0.345508 0.505026
+
+
+ k=( 0.111111 0.444444 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.131857 -0.033679 0.090327 0.143838 0.309839
+ 0.330596 0.400555 0.444655
+
+
+ k=( 0.222222 0.444444 -0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.120426 -0.028290 0.071140 0.114786 0.289263
+ 0.350201 0.393219 0.480115
+
+
+ k=( 0.333333 0.444444 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.101339 -0.047349 0.086177 0.095846 0.267103
+ 0.280139 0.473493 0.538143
+
+
+ k=( 0.444444 0.444444 -0.111111): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.080324 -0.071021 0.085813 0.107376 0.236693
+ 0.268965 0.542678 0.553844
+
+
+ k=( 0.444444 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.106669 -0.044659 0.106032 0.108073 0.229411
+ 0.244196 0.546803 0.546964
+
+
+ k=( 0.333333 0.444444 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.130859 -0.014057 0.094158 0.116435 0.244153
+ 0.281694 0.480887 0.486895
+
+
+ k=( 0.222222 0.444444 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.145756 -0.006001 0.097965 0.133343 0.268891
+ 0.359526 0.398432 0.415393
+
+
+ k=( 0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151018 -0.022820 0.136108 0.155057 0.287832
+ 0.331451 0.359456 0.453596
+
+
+ k=( 0.000000 0.444444 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147488 -0.038530 0.160899 0.171822 0.263079
+ 0.325536 0.338574 0.490575
+
+
+ k=( -0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136997 -0.043859 0.127212 0.159708 0.287701
+ 0.331849 0.350435 0.505161
+
+
+ k=( 0.222222 0.555556 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.121530 -0.040636 0.079194 0.138917 0.274301
+ 0.389726 0.401195 0.431358
+
+
+ k=( 0.333333 0.555556 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.101506 -0.047356 0.061549 0.120319 0.251641
+ 0.339658 0.469731 0.476118
+
+
+ k=( 0.555556 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.077453 -0.073954 0.083778 0.109441 0.238804
+ 0.266930 0.541518 0.553559
+
+
+ k=( 0.444444 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.131156 -0.013028 0.093183 0.116492 0.244363
+ 0.281723 0.479927 0.485733
+
+
+ k=( 0.333333 0.333333 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.157744 0.024491 0.119944 0.122240 0.234530
+ 0.280830 0.471413 0.471724
+
+
+ k=( 0.222222 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.174902 0.047489 0.124663 0.137232 0.261597
+ 0.322747 0.407790 0.421964
+
+
+ k=( 0.111111 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.181225 0.034972 0.150331 0.159846 0.292647
+ 0.334486 0.369177 0.401568
+
+
+ k=( 0.000000 0.333333 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176494 0.012310 0.167378 0.178333 0.270490
+ 0.330638 0.343303 0.491866
+
+
+ k=( -0.111111 0.333333 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161187 -0.005583 0.126283 0.171719 0.294280
+ 0.337338 0.348638 0.474144
+
+
+ k=( -0.222222 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136773 -0.019510 0.072787 0.152882 0.288144
+ 0.385229 0.390809 0.467015
+
+
+ k=( -0.333333 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107998 -0.040234 0.048304 0.133346 0.266109
+ 0.418254 0.442058 0.463305
+
+
+ k=( 0.555556 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102368 -0.045743 0.060682 0.120383 0.251719
+ 0.339634 0.468301 0.475571
+
+
+ k=( 0.444444 0.222222 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.146279 -0.003844 0.095988 0.133537 0.269017
+ 0.359558 0.397932 0.413561
+
+
+ k=( 0.333333 0.222222 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.175067 0.049247 0.122659 0.137295 0.261822
+ 0.323079 0.406967 0.420496
+
+
+ k=( 0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.195582 0.096362 0.146722 0.149757 0.255508
+ 0.337026 0.399341 0.399565
+
+
+ k=( 0.111111 0.222222 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205254 0.103888 0.165760 0.174464 0.288079
+ 0.335131 0.361737 0.386386
+
+
+ k=( 0.000000 0.222222 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.203460 0.081575 0.179724 0.191042 0.284261
+ 0.328546 0.338986 0.438086
+
+
+ k=( -0.111111 0.222222 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190324 0.057065 0.134978 0.188422 0.305861
+ 0.333970 0.348664 0.427446
+
+
+ k=( -0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.166868 0.026118 0.086608 0.172215 0.306824
+ 0.364459 0.377418 0.419587
+
+
+ k=( -0.333333 0.222222 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137183 -0.018094 0.071693 0.153059 0.288184
+ 0.383807 0.389697 0.468293
+
+
+ k=( 0.555556 0.222222 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122611 -0.038164 0.077606 0.139142 0.274398
+ 0.388340 0.399345 0.432440
+
+
+ k=( 0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151755 -0.020628 0.134332 0.155425 0.287339
+ 0.331471 0.357353 0.453675
+
+
+ k=( 0.333333 0.111111 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.181504 0.036948 0.148652 0.159612 0.292019
+ 0.335064 0.367169 0.401439
+
+
+ k=( 0.222222 0.111111 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205339 0.106056 0.164750 0.172899 0.287987
+ 0.335639 0.360599 0.385961
+
+
+ k=( 0.111111 0.111111 0.000000): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.218763 0.164481 0.182387 0.187955 0.284348
+ 0.335126 0.335919 0.359426
+
+
+ k=( 0.000000 0.111111 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220700 0.156448 0.195056 0.207640 0.299750
+ 0.309847 0.317608 0.365793
+
+
+ k=( -0.111111 0.111111 0.000000): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.211036 0.121301 0.158089 0.203644 0.311346
+ 0.320621 0.325759 0.401603
+
+
+ k=( -0.222222 0.111111 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190435 0.058298 0.133731 0.188755 0.305219
+ 0.332615 0.348690 0.428263
+
+
+ k=( -0.333333 0.111111 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.161616 -0.003907 0.124839 0.172207 0.293749
+ 0.336224 0.347500 0.475118
+
+
+ k=( -0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138097 -0.041435 0.125616 0.160204 0.287246
+ 0.331543 0.348481 0.504163
+
+
+ k=( -0.444444 0.000000 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148436 -0.036282 0.159958 0.171665 0.262323
+ 0.324322 0.337964 0.489702
+
+
+ k=( -0.333333 0.000000 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176862 0.014056 0.166337 0.178095 0.269668
+ 0.329447 0.342719 0.491815
+
+
+ k=( -0.222222 0.000000 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.203582 0.083281 0.178439 0.190624 0.283289
+ 0.327770 0.338843 0.438823
+
+
+ k=( -0.111111 0.000000 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220726 0.158571 0.193277 0.206941 0.298467
+ 0.310062 0.318287 0.366293
+
+
+ k=( 0.000000 0.000000 0.000000): 259 3-d basis functions
+ the 8 eigenvalues are:
+ -0.226564 0.200893 0.206419 0.218420 0.295485
+ 0.302283 0.305794 0.323780
+
+
+ fermi energy and band-weighting factors:
+
+FERMIE:
+ first approx. to ef (T=0) : 0.218420 htr (energy of the highest occ. eigenvalue)
+ number of occ. states (T=0) : 1460
+ first approx. to seigv (T=0) : 0.192576 htr
+ sum of weights of occ. states : 4.000000
+ sum of semicore eigenvalues : 0.000000 htr
+ sum of semicore charge : 0.000000 e
+
+
+
+FERHIS: Fermi-Energy by histogram:
+
+ bandgap : 0.010290 htr
+ charge neutrality (T=0) : 0.000000 (zero if the highest occ. eigenvalue is "entirely" occupied)
+
+ EF_NEWTON: Adjust Fermi-Energy by Newton-Method.
+
+ Number of iterations needed : 4
+ The error in the weight is : 0.57524E-13
+ The error in ef is : -0.17612E-11 htr
+
+
+ --> new fermi energy : 0.222831 htr
+ valence charge : 8.000000 e
+ actual charge blw ef-8kt : 7.997257 e
+ actual charge blw ef+8kt : 8.000000 e
+ number of occ. states : 1463
+ sum of the valence weights : 4.000000
+ entropy : 0.000414 *kb htr/K = 0.00000 htr/K
+
+ sum of val. single particle energies: 0.1925761997 htr
+
+
+
+ valence density: spin= 1
+
+ l-like charge
+ atom s p d f total
+ --> 1 0.88814 1.16726 0.08177 0.00598 2.14473
+ --> 2 0.88814 1.16726 0.08177 0.00598 2.14473
+ Energy Parameters for spin: 1
+ Max. mismatch of energy parameters: 0.000000
+
+ energy parameters for window 1
+ atom s p d f
+ --> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+ --> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+
+ total charge for spin 1= 8.000000
+ interst. charge = 3.710545
+ mt charge= 2.144728 2.144728
+
+ total charge = 8.000000
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.1926 2.
+ 2. 0. 0.5 -4.7014 2.
+ 2. 1. 0.5 -3.1016 2.
+ 2. 1. 1.5 -3.0778 4.
+ atom type 1 (spin 1)
+ kinetic energy= 0.285340632221E+03 sum of the eigenvalues= -0.158302500349E+03
+ 0.00180476 electrons lost from core.
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.1926 2.
+ 2. 0. 0.5 -4.7014 2.
+ 2. 1. 0.5 -3.1016 2.
+ 2. 1. 1.5 -3.0778 4.
+ atom type 2 (spin 1)
+ kinetic energy= 0.285340632269E+03 sum of the eigenvalues= -0.158302500483E+03
+ 0.00180476 electrons lost from core.
+
+ alpha= 1.39239 acoff= 0.09676
+
+ alpha= 1.39239 acoff= 0.09676
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.714052
+ mt charge= 12.142974 12.142974
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.714052
+ mt charge= 12.142974 12.142974
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+
+ t o t a l e n e r g y
+
+ sum of eigenvalues = -316.4124246327
+
+ density-coulomb potential int -844.3284740086
+
+ density-effective potential i -898.2550405065
+
+ charge density-ex.-corr.energ -41.7568936144
+
+ FORCES: EQUATION A3 FOR ATOM TYPE 1
+ FX_A3= -0.015668 0.000000 FY_A3= -0.010484 0.000000 FZ_A3= -0.005400 0.000000
+ FORCES: EQUATION A3 FOR ATOM TYPE 2
+ FX_A3= 0.015668 0.000000 FY_A3= 0.010484 0.000000 FZ_A3= 0.005400 0.000000
+
+ el.-nucl. inter. diff. m.t. 342.4386775093
+
+ Madelung term for atom type: -6.5578917111
+
+ el.-nucl. inter. diff. m.t. 342.4386773266
+
+ Madelung term for atom type: -6.5578917791
+
+
+ ----> total energy= -580.0716530709 htr
+
+ ***** TOTAL FORCES ON ATOMS *****
+
+ TOTAL FORCE FOR ATOM TYPE= 1 X= 1.292 Y= 1.292 Z= 1.292
+ FX_TOT=-0.015668 FY_TOT=-0.010484 FZ_TOT=-0.005400
+ TOTAL FORCE FOR ATOM TYPE= 2 X= -1.369 Y= -1.344 Z= -1.318
+ FX_TOT= 0.015668 FY_TOT= 0.010484 FZ_TOT= 0.005400
+eps_force= 0.00001max= 0.00138
+
+
+ ---->(tkb*entropy) TS= 0.0000004141 htr
+
+
+ ----> free energy= -580.0716534851 htr
+
+
+ extrapolation for T->0
+ ----> total electron energy= -580.0716532780 htr
+ wrtdop title:alpha Si ordered*
+ wrtdop title:alpha Si ordered*
+ <vi|w|Fm> for it 2 16.946766
+
+----> distance of charge densities for spin 1 it= 3: 0.743569 me/bohr**3
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.675679
+ mt charge= 12.162161 12.162161
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.675679
+ mt charge= 12.162161 12.162161
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+ ******* it= 3 is completed********
+
+
+
+ it= 4
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.675679
+ mt charge= 12.162161 12.162161
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.675679
+ mt charge= 12.162161 12.162161
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+ p o t e n t i a l g e n e r a t o r
+
+
+ multipole moments for atom type= 1
+
+ l m original plane wave
+ 0 0 -0.51844E+00 0.00000E+00 0.78208E+00 -0.12957E-14
+ 1 0 0.15303E-02 0.00000E+00 0.12835E-02 -0.61457E-15
+ 1 1 -0.46619E-02 0.29682E-02 -0.38431E-02 0.24510E-02
+ 1 -1 0.46619E-02 0.29682E-02 0.38431E-02 0.24510E-02
+ 1 1 -0.46619E-02 0.29682E-02 -0.38431E-02 0.24510E-02
+ 1 -1 0.46619E-02 0.29682E-02 0.38431E-02 0.24510E-02
+ 2 0 0.51660E-03 0.00000E+00 0.49491E-03 0.16455E-16
+ 2 1 0.12224E-01 -0.18515E-01 0.11667E-01 -0.17646E-01
+ 2 -1 -0.12224E-01 -0.18515E-01 -0.11667E-01 -0.17646E-01
+ 2 2 -0.28716E-03 0.57950E-02 -0.27516E-03 0.55791E-02
+ 2 -2 -0.28716E-03 -0.57950E-02 -0.27516E-03 -0.55791E-02
+ 2 1 0.12224E-01 -0.18515E-01 0.11667E-01 -0.17646E-01
+ 2 -1 -0.12224E-01 -0.18515E-01 -0.11667E-01 -0.17646E-01
+ 2 2 -0.28716E-03 0.57950E-02 -0.27516E-03 0.55791E-02
+ 2 -2 -0.28716E-03 -0.57950E-02 -0.27516E-03 -0.55791E-02
+ 3 0 -0.83562E-02 0.00000E+00 -0.81187E-02 -0.98518E-15
+ 3 1 -0.10605E-01 0.71115E-02 -0.10243E-01 0.68739E-02
+ 3 -1 0.10605E-01 0.71115E-02 0.10243E-01 0.68739E-02
+ 3 2 -0.58579E-05 0.45249E+00 -0.51022E-05 0.44568E+00
+ 3 -2 -0.58579E-05 -0.45249E+00 -0.51022E-05 -0.44568E+00
+ 3 3 0.13673E-01 0.91484E-02 0.13207E-01 0.88458E-02
+ 3 -3 -0.13673E-01 0.91484E-02 -0.13207E-01 0.88458E-02
+ 3 1 -0.10605E-01 0.71115E-02 -0.10243E-01 0.68739E-02
+ 3 -1 0.10605E-01 0.71115E-02 0.10243E-01 0.68739E-02
+ 3 2 -0.58579E-05 0.45249E+00 -0.51022E-05 0.44568E+00
+ 3 -2 -0.58579E-05 -0.45249E+00 -0.51022E-05 -0.44568E+00
+ 3 3 0.13673E-01 0.91484E-02 0.13207E-01 0.88458E-02
+ 3 -3 -0.13673E-01 0.91484E-02 -0.13207E-01 0.88458E-02
+ 4 0 -0.26856E+00 0.00000E+00 -0.26473E+00 0.64982E-15
+ 4 1 0.22399E-03 -0.18805E-03 0.28414E-03 -0.28593E-03
+ 4 -1 -0.22399E-03 -0.18805E-03 -0.28414E-03 -0.28593E-03
+ 4 2 -0.31693E-03 -0.95474E-03 -0.30839E-03 -0.10082E-02
+ 4 -2 -0.31693E-03 0.95474E-03 -0.30839E-03 0.10082E-02
+ 4 3 0.50996E-03 0.45048E-03 0.67334E-03 0.71183E-03
+ 4 -3 -0.50996E-03 0.45048E-03 -0.67334E-03 0.71183E-03
+ 4 4 -0.15997E+00 -0.89038E-05 -0.15770E+00 -0.84358E-05
+ 4 -4 -0.15997E+00 0.89038E-05 -0.15770E+00 0.84358E-05
+ 4 1 0.22399E-03 -0.18805E-03 0.28414E-03 -0.28593E-03
+ 4 -1 -0.22399E-03 -0.18805E-03 -0.28414E-03 -0.28593E-03
+ 4 2 -0.31693E-03 -0.95474E-03 -0.30839E-03 -0.10082E-02
+ 4 -2 -0.31693E-03 0.95474E-03 -0.30839E-03 0.10082E-02
+ 4 3 0.50996E-03 0.45048E-03 0.67334E-03 0.71183E-03
+ 4 -3 -0.50996E-03 0.45048E-03 -0.67334E-03 0.71183E-03
+ 4 4 -0.15997E+00 -0.89038E-05 -0.15770E+00 -0.84358E-05
+ 4 -4 -0.15997E+00 0.89038E-05 -0.15770E+00 0.84358E-05
+ 5 0 0.53242E-02 0.00000E+00 0.52702E-02 -0.58321E-15
+ 5 1 0.47577E-02 -0.29621E-02 0.46146E-02 -0.28695E-02
+ 5 -1 -0.47577E-02 -0.29621E-02 -0.46146E-02 -0.28695E-02
+ 5 2 0.78495E-05 0.63257E-03 0.77313E-05 0.62014E-03
+ 5 -2 0.78495E-05 -0.63257E-03 0.77313E-05 -0.62014E-03
+ 5 3 0.18285E-01 0.12097E-01 0.17985E-01 0.11897E-01
+ 5 -3 -0.18285E-01 0.12097E-01 -0.17985E-01 0.11897E-01
+ 5 4 -0.48432E-02 -0.49727E-03 -0.47407E-02 -0.48743E-03
+ 5 -4 -0.48432E-02 0.49727E-03 -0.47407E-02 0.48743E-03
+ 5 5 -0.35630E-02 0.25142E-02 -0.35674E-02 0.25147E-02
+ 5 -5 0.35630E-02 0.25142E-02 0.35674E-02 0.25147E-02
+ 5 1 0.47577E-02 -0.29621E-02 0.46146E-02 -0.28695E-02
+ 5 -1 -0.47577E-02 -0.29621E-02 -0.46146E-02 -0.28695E-02
+ 5 2 0.78495E-05 0.63257E-03 0.77313E-05 0.62014E-03
+ 5 -2 0.78495E-05 -0.63257E-03 0.77313E-05 -0.62014E-03
+ 5 3 0.18285E-01 0.12097E-01 0.17985E-01 0.11897E-01
+ 5 -3 -0.18285E-01 0.12097E-01 -0.17985E-01 0.11897E-01
+ 5 4 -0.48432E-02 -0.49727E-03 -0.47407E-02 -0.48743E-03
+ 5 -4 -0.48432E-02 0.49727E-03 -0.47407E-02 0.48743E-03
+ 5 5 -0.35630E-02 0.25142E-02 -0.35674E-02 0.25147E-02
+ 5 -5 0.35630E-02 0.25142E-02 0.35674E-02 0.25147E-02
+ 6 0 0.10631E+00 0.00000E+00 0.10539E+00 0.11090E-14
+ 6 1 -0.66265E-02 0.10057E-01 -0.65772E-02 0.99842E-02
+ 6 -1 0.66265E-02 0.10057E-01 0.65772E-02 0.99842E-02
+ 6 2 0.12329E-03 -0.62368E-02 0.12233E-03 -0.61818E-02
+ 6 -2 0.12329E-03 0.62368E-02 0.12233E-03 0.61818E-02
+ 6 3 -0.44063E-02 -0.64029E-02 -0.43698E-02 -0.63505E-02
+ 6 -3 0.44063E-02 -0.64029E-02 0.43698E-02 -0.63505E-02
+ 6 4 -0.19969E+00 -0.61979E-05 -0.19796E+00 -0.62881E-05
+ 6 -4 -0.19969E+00 0.61979E-05 -0.19796E+00 0.62881E-05
+ 6 5 -0.10006E-01 0.14886E-01 -0.99266E-02 0.14771E-01
+ 6 -5 0.10006E-01 0.14886E-01 0.99266E-02 0.14771E-01
+ 6 6 0.18332E-03 -0.21527E-02 0.18192E-03 -0.21348E-02
+ 6 -6 0.18332E-03 0.21527E-02 0.18192E-03 0.21348E-02
+ 6 1 -0.66265E-02 0.10057E-01 -0.65772E-02 0.99842E-02
+ 6 -1 0.66265E-02 0.10057E-01 0.65772E-02 0.99842E-02
+ 6 2 0.12329E-03 -0.62368E-02 0.12233E-03 -0.61818E-02
+ 6 -2 0.12329E-03 0.62368E-02 0.12233E-03 0.61818E-02
+ 6 3 -0.44063E-02 -0.64029E-02 -0.43698E-02 -0.63505E-02
+ 6 -3 0.44063E-02 -0.64029E-02 0.43698E-02 -0.63505E-02
+ 6 4 -0.19969E+00 -0.61979E-05 -0.19796E+00 -0.62881E-05
+ 6 -4 -0.19969E+00 0.61979E-05 -0.19796E+00 0.62881E-05
+ 6 5 -0.10006E-01 0.14886E-01 -0.99266E-02 0.14771E-01
+ 6 -5 0.10006E-01 0.14886E-01 0.99266E-02 0.14771E-01
+ 6 6 0.18332E-03 -0.21527E-02 0.18192E-03 -0.21348E-02
+ 6 -6 0.18332E-03 0.21527E-02 0.18192E-03 0.21348E-02
+ 7 0 0.25470E-02 0.00000E+00 0.25318E-02 0.44662E-14
+ 7 1 0.51940E-02 -0.35754E-02 0.51826E-02 -0.35677E-02
+ 7 -1 -0.51940E-02 -0.35754E-02 -0.51826E-02 -0.35677E-02
+ 7 2 0.27684E-05 -0.13275E+00 0.27591E-05 -0.13284E+00
+ 7 -2 0.27684E-05 0.13275E+00 0.27591E-05 0.13284E+00
+ 7 3 -0.13876E-02 -0.94041E-03 -0.13726E-02 -0.93052E-03
+ 7 -3 0.13876E-02 -0.94041E-03 0.13726E-02 -0.93052E-03
+ 7 4 0.24442E-02 -0.36855E-03 0.24455E-02 -0.36938E-03
+ 7 -4 0.24442E-02 0.36855E-03 0.24455E-02 0.36938E-03
+ 7 5 -0.24728E-02 0.17097E-02 -0.24928E-02 0.17232E-02
+ 7 -5 0.24728E-02 0.17097E-02 0.24928E-02 0.17232E-02
+ 7 6 0.56283E-05 -0.12148E+00 0.55698E-05 -0.12156E+00
+ 7 -6 0.56283E-05 0.12148E+00 0.55698E-05 0.12156E+00
+ 7 7 -0.48345E-02 -0.33120E-02 -0.48140E-02 -0.32984E-02
+ 7 -7 0.48345E-02 -0.33120E-02 0.48140E-02 -0.32984E-02
+ 7 1 0.51940E-02 -0.35754E-02 0.51826E-02 -0.35677E-02
+ 7 -1 -0.51940E-02 -0.35754E-02 -0.51826E-02 -0.35677E-02
+ 7 2 0.27684E-05 -0.13275E+00 0.27591E-05 -0.13284E+00
+ 7 -2 0.27684E-05 0.13275E+00 0.27591E-05 0.13284E+00
+ 7 3 -0.13876E-02 -0.94041E-03 -0.13726E-02 -0.93052E-03
+ 7 -3 0.13876E-02 -0.94041E-03 0.13726E-02 -0.93052E-03
+ 7 4 0.24442E-02 -0.36855E-03 0.24455E-02 -0.36938E-03
+ 7 -4 0.24442E-02 0.36855E-03 0.24455E-02 0.36938E-03
+ 7 5 -0.24728E-02 0.17097E-02 -0.24928E-02 0.17232E-02
+ 7 -5 0.24728E-02 0.17097E-02 0.24928E-02 0.17232E-02
+ 7 6 0.56283E-05 -0.12148E+00 0.55698E-05 -0.12156E+00
+ 7 -6 0.56283E-05 0.12148E+00 0.55698E-05 0.12156E+00
+ 7 7 -0.48345E-02 -0.33120E-02 -0.48140E-02 -0.32984E-02
+ 7 -7 0.48345E-02 -0.33120E-02 0.48140E-02 -0.32984E-02
+ 8 0 0.53985E-01 0.00000E+00 0.57990E-01 -0.89717E-15
+ 8 1 0.76672E-03 -0.12186E-02 0.70805E-03 -0.11236E-02
+ 8 -1 -0.76672E-03 -0.12186E-02 -0.70805E-03 -0.11236E-02
+ 8 2 0.10765E-03 0.32183E-02 0.11714E-03 0.35282E-02
+ 8 -2 0.10765E-03 -0.32183E-02 0.11714E-03 -0.35282E-02
+ 8 3 -0.72062E-03 -0.97256E-03 -0.94268E-03 -0.13107E-02
+ 8 -3 0.72062E-03 -0.97256E-03 0.94268E-03 -0.13107E-02
+ 8 4 0.19819E-01 0.91290E-05 0.21322E-01 0.91556E-05
+ 8 -4 0.19819E-01 -0.91290E-05 0.21322E-01 -0.91556E-05
+ 8 5 -0.60295E-02 0.90541E-02 -0.64467E-02 0.96747E-02
+ 8 -5 0.60295E-02 0.90541E-02 0.64467E-02 0.96747E-02
+ 8 6 0.35260E-03 -0.15798E-02 0.35644E-03 -0.16281E-02
+ 8 -6 0.35260E-03 0.15798E-02 0.35644E-03 0.16281E-02
+ 8 7 -0.33534E-02 -0.49493E-02 -0.37903E-02 -0.56098E-02
+ 8 -7 0.33534E-02 -0.49493E-02 0.37903E-02 -0.56098E-02
+ 8 8 0.30537E-01 -0.79872E-06 0.32816E-01 -0.14545E-05
+ 8 -8 0.30537E-01 0.79872E-06 0.32816E-01 0.14545E-05
+ 8 1 0.76672E-03 -0.12186E-02 0.70805E-03 -0.11236E-02
+ 8 -1 -0.76672E-03 -0.12186E-02 -0.70805E-03 -0.11236E-02
+ 8 2 0.10765E-03 0.32183E-02 0.11714E-03 0.35282E-02
+ 8 -2 0.10765E-03 -0.32183E-02 0.11714E-03 -0.35282E-02
+ 8 3 -0.72062E-03 -0.97256E-03 -0.94268E-03 -0.13107E-02
+ 8 -3 0.72062E-03 -0.97256E-03 0.94268E-03 -0.13107E-02
+ 8 4 0.19819E-01 0.91290E-05 0.21322E-01 0.91556E-05
+ 8 -4 0.19819E-01 -0.91290E-05 0.21322E-01 -0.91556E-05
+ 8 5 -0.60295E-02 0.90541E-02 -0.64467E-02 0.96747E-02
+ 8 -5 0.60295E-02 0.90541E-02 0.64467E-02 0.96747E-02
+ 8 6 0.35260E-03 -0.15798E-02 0.35644E-03 -0.16281E-02
+ 8 -6 0.35260E-03 0.15798E-02 0.35644E-03 0.16281E-02
+ 8 7 -0.33534E-02 -0.49493E-02 -0.37903E-02 -0.56098E-02
+ 8 -7 0.33534E-02 -0.49493E-02 0.37903E-02 -0.56098E-02
+ 8 8 0.30537E-01 -0.79872E-06 0.32816E-01 -0.14545E-05
+ 8 -8 0.30537E-01 0.79872E-06 0.32816E-01 0.14545E-05
+
+ multipole moments for atom type= 2
+
+ l m original plane wave
+ 0 0 -0.51844E+00 0.00000E+00 0.78208E+00 -0.13619E-14
+ 1 0 -0.15303E-02 0.00000E+00 -0.12835E-02 0.53709E-15
+ 1 1 0.46620E-02 -0.29682E-02 0.38431E-02 -0.24509E-02
+ 1 -1 -0.46620E-02 -0.29682E-02 -0.38431E-02 -0.24509E-02
+ 1 1 0.46620E-02 -0.29682E-02 0.38431E-02 -0.24509E-02
+ 1 -1 -0.46620E-02 -0.29682E-02 -0.38431E-02 -0.24509E-02
+ 2 0 0.51661E-03 0.00000E+00 0.49492E-03 0.48066E-17
+ 2 1 0.12224E-01 -0.18515E-01 0.11667E-01 -0.17646E-01
+ 2 -1 -0.12224E-01 -0.18515E-01 -0.11667E-01 -0.17646E-01
+ 2 2 -0.28720E-03 0.57951E-02 -0.27520E-03 0.55792E-02
+ 2 -2 -0.28720E-03 -0.57951E-02 -0.27520E-03 -0.55792E-02
+ 2 1 0.12224E-01 -0.18515E-01 0.11667E-01 -0.17646E-01
+ 2 -1 -0.12224E-01 -0.18515E-01 -0.11667E-01 -0.17646E-01
+ 2 2 -0.28720E-03 0.57951E-02 -0.27520E-03 0.55792E-02
+ 2 -2 -0.28720E-03 -0.57951E-02 -0.27520E-03 -0.55792E-02
+ 3 0 0.83562E-02 0.00000E+00 0.81187E-02 -0.19888E-15
+ 3 1 0.10605E-01 -0.71115E-02 0.10243E-01 -0.68739E-02
+ 3 -1 -0.10605E-01 -0.71115E-02 -0.10243E-01 -0.68739E-02
+ 3 2 0.58539E-05 -0.45249E+00 0.51047E-05 -0.44568E+00
+ 3 -2 0.58539E-05 0.45249E+00 0.51047E-05 0.44568E+00
+ 3 3 -0.13673E-01 -0.91484E-02 -0.13207E-01 -0.88458E-02
+ 3 -3 0.13673E-01 -0.91484E-02 0.13207E-01 -0.88458E-02
+ 3 1 0.10605E-01 -0.71115E-02 0.10243E-01 -0.68739E-02
+ 3 -1 -0.10605E-01 -0.71115E-02 -0.10243E-01 -0.68739E-02
+ 3 2 0.58539E-05 -0.45249E+00 0.51047E-05 -0.44568E+00
+ 3 -2 0.58539E-05 0.45249E+00 0.51047E-05 0.44568E+00
+ 3 3 -0.13673E-01 -0.91484E-02 -0.13207E-01 -0.88458E-02
+ 3 -3 0.13673E-01 -0.91484E-02 0.13207E-01 -0.88458E-02
+ 4 0 -0.26856E+00 0.00000E+00 -0.26473E+00 0.27114E-14
+ 4 1 0.22398E-03 -0.18794E-03 0.28413E-03 -0.28584E-03
+ 4 -1 -0.22398E-03 -0.18794E-03 -0.28413E-03 -0.28584E-03
+ 4 2 -0.31695E-03 -0.95473E-03 -0.30842E-03 -0.10082E-02
+ 4 -2 -0.31695E-03 0.95473E-03 -0.30842E-03 0.10082E-02
+ 4 3 0.50995E-03 0.45065E-03 0.67331E-03 0.71201E-03
+ 4 -3 -0.50995E-03 0.45065E-03 -0.67331E-03 0.71201E-03
+ 4 4 -0.15997E+00 -0.88320E-05 -0.15769E+00 -0.83627E-05
+ 4 -4 -0.15997E+00 0.88320E-05 -0.15769E+00 0.83627E-05
+ 4 1 0.22398E-03 -0.18794E-03 0.28413E-03 -0.28584E-03
+ 4 -1 -0.22398E-03 -0.18794E-03 -0.28413E-03 -0.28584E-03
+ 4 2 -0.31695E-03 -0.95473E-03 -0.30842E-03 -0.10082E-02
+ 4 -2 -0.31695E-03 0.95473E-03 -0.30842E-03 0.10082E-02
+ 4 3 0.50995E-03 0.45065E-03 0.67331E-03 0.71201E-03
+ 4 -3 -0.50995E-03 0.45065E-03 -0.67331E-03 0.71201E-03
+ 4 4 -0.15997E+00 -0.88320E-05 -0.15769E+00 -0.83627E-05
+ 4 -4 -0.15997E+00 0.88320E-05 -0.15769E+00 0.83627E-05
+ 5 0 -0.53243E-02 0.00000E+00 -0.52703E-02 -0.20103E-14
+ 5 1 -0.47577E-02 0.29621E-02 -0.46146E-02 0.28695E-02
+ 5 -1 0.47577E-02 0.29621E-02 0.46146E-02 0.28695E-02
+ 5 2 -0.78611E-05 -0.63266E-03 -0.77398E-05 -0.62023E-03
+ 5 -2 -0.78611E-05 0.63266E-03 -0.77398E-05 0.62023E-03
+ 5 3 -0.18285E-01 -0.12098E-01 -0.17985E-01 -0.11897E-01
+ 5 -3 0.18285E-01 -0.12098E-01 0.17985E-01 -0.11897E-01
+ 5 4 0.48434E-02 0.49767E-03 0.47410E-02 0.48785E-03
+ 5 -4 0.48434E-02 -0.49767E-03 0.47410E-02 -0.48785E-03
+ 5 5 0.35606E-02 -0.25142E-02 0.35649E-02 -0.25147E-02
+ 5 -5 -0.35606E-02 -0.25142E-02 -0.35649E-02 -0.25147E-02
+ 5 1 -0.47577E-02 0.29621E-02 -0.46146E-02 0.28695E-02
+ 5 -1 0.47577E-02 0.29621E-02 0.46146E-02 0.28695E-02
+ 5 2 -0.78611E-05 -0.63266E-03 -0.77398E-05 -0.62023E-03
+ 5 -2 -0.78611E-05 0.63266E-03 -0.77398E-05 0.62023E-03
+ 5 3 -0.18285E-01 -0.12098E-01 -0.17985E-01 -0.11897E-01
+ 5 -3 0.18285E-01 -0.12098E-01 0.17985E-01 -0.11897E-01
+ 5 4 0.48434E-02 0.49767E-03 0.47410E-02 0.48785E-03
+ 5 -4 0.48434E-02 -0.49767E-03 0.47410E-02 -0.48785E-03
+ 5 5 0.35606E-02 -0.25142E-02 0.35649E-02 -0.25147E-02
+ 5 -5 -0.35606E-02 -0.25142E-02 -0.35649E-02 -0.25147E-02
+ 6 0 0.10631E+00 0.00000E+00 0.10539E+00 0.20766E-14
+ 6 1 -0.66265E-02 0.10057E-01 -0.65772E-02 0.99841E-02
+ 6 -1 0.66265E-02 0.10057E-01 0.65772E-02 0.99841E-02
+ 6 2 0.12352E-03 -0.62368E-02 0.12257E-03 -0.61818E-02
+ 6 -2 0.12352E-03 0.62368E-02 0.12257E-03 0.61818E-02
+ 6 3 -0.44063E-02 -0.64028E-02 -0.43699E-02 -0.63503E-02
+ 6 -3 0.44063E-02 -0.64028E-02 0.43699E-02 -0.63503E-02
+ 6 4 -0.19969E+00 -0.60700E-05 -0.19796E+00 -0.61587E-05
+ 6 -4 -0.19969E+00 0.60700E-05 -0.19796E+00 0.61587E-05
+ 6 5 -0.10006E-01 0.14886E-01 -0.99266E-02 0.14770E-01
+ 6 -5 0.10006E-01 0.14886E-01 0.99266E-02 0.14770E-01
+ 6 6 0.18279E-03 -0.21522E-02 0.18135E-03 -0.21344E-02
+ 6 -6 0.18279E-03 0.21522E-02 0.18135E-03 0.21344E-02
+ 6 1 -0.66265E-02 0.10057E-01 -0.65772E-02 0.99841E-02
+ 6 -1 0.66265E-02 0.10057E-01 0.65772E-02 0.99841E-02
+ 6 2 0.12352E-03 -0.62368E-02 0.12257E-03 -0.61818E-02
+ 6 -2 0.12352E-03 0.62368E-02 0.12257E-03 0.61818E-02
+ 6 3 -0.44063E-02 -0.64028E-02 -0.43699E-02 -0.63503E-02
+ 6 -3 0.44063E-02 -0.64028E-02 0.43699E-02 -0.63503E-02
+ 6 4 -0.19969E+00 -0.60700E-05 -0.19796E+00 -0.61587E-05
+ 6 -4 -0.19969E+00 0.60700E-05 -0.19796E+00 0.61587E-05
+ 6 5 -0.10006E-01 0.14886E-01 -0.99266E-02 0.14770E-01
+ 6 -5 0.10006E-01 0.14886E-01 0.99266E-02 0.14770E-01
+ 6 6 0.18279E-03 -0.21522E-02 0.18135E-03 -0.21344E-02
+ 6 -6 0.18279E-03 0.21522E-02 0.18135E-03 0.21344E-02
+ 7 0 -0.25467E-02 0.00000E+00 -0.25315E-02 -0.19972E-15
+ 7 1 -0.51941E-02 0.35754E-02 -0.51827E-02 0.35678E-02
+ 7 -1 0.51941E-02 0.35754E-02 0.51827E-02 0.35678E-02
+ 7 2 -0.27086E-05 0.13275E+00 -0.26974E-05 0.13284E+00
+ 7 -2 -0.27086E-05 -0.13275E+00 -0.26974E-05 -0.13284E+00
+ 7 3 0.13885E-02 0.94043E-03 0.13736E-02 0.93054E-03
+ 7 -3 -0.13885E-02 0.94043E-03 -0.13736E-02 0.93054E-03
+ 7 4 -0.24441E-02 0.36846E-03 -0.24454E-02 0.36929E-03
+ 7 -4 -0.24441E-02 -0.36846E-03 -0.24454E-02 -0.36929E-03
+ 7 5 0.24736E-02 -0.17098E-02 0.24936E-02 -0.17232E-02
+ 7 -5 -0.24736E-02 -0.17098E-02 -0.24936E-02 -0.17232E-02
+ 7 6 -0.53345E-05 0.12148E+00 -0.52673E-05 0.12156E+00
+ 7 -6 -0.53345E-05 -0.12148E+00 -0.52673E-05 -0.12156E+00
+ 7 7 0.48344E-02 0.33116E-02 0.48139E-02 0.32980E-02
+ 7 -7 -0.48344E-02 0.33116E-02 -0.48139E-02 0.32980E-02
+ 7 1 -0.51941E-02 0.35754E-02 -0.51827E-02 0.35678E-02
+ 7 -1 0.51941E-02 0.35754E-02 0.51827E-02 0.35678E-02
+ 7 2 -0.27086E-05 0.13275E+00 -0.26974E-05 0.13284E+00
+ 7 -2 -0.27086E-05 -0.13275E+00 -0.26974E-05 -0.13284E+00
+ 7 3 0.13885E-02 0.94043E-03 0.13736E-02 0.93054E-03
+ 7 -3 -0.13885E-02 0.94043E-03 -0.13736E-02 0.93054E-03
+ 7 4 -0.24441E-02 0.36846E-03 -0.24454E-02 0.36929E-03
+ 7 -4 -0.24441E-02 -0.36846E-03 -0.24454E-02 -0.36929E-03
+ 7 5 0.24736E-02 -0.17098E-02 0.24936E-02 -0.17232E-02
+ 7 -5 -0.24736E-02 -0.17098E-02 -0.24936E-02 -0.17232E-02
+ 7 6 -0.53345E-05 0.12148E+00 -0.52673E-05 0.12156E+00
+ 7 -6 -0.53345E-05 -0.12148E+00 -0.52673E-05 -0.12156E+00
+ 7 7 0.48344E-02 0.33116E-02 0.48139E-02 0.32980E-02
+ 7 -7 -0.48344E-02 0.33116E-02 -0.48139E-02 0.32980E-02
+ 8 0 0.53985E-01 0.00000E+00 0.57990E-01 -0.93923E-14
+ 8 1 0.76664E-03 -0.12191E-02 0.70797E-03 -0.11243E-02
+ 8 -1 -0.76664E-03 -0.12191E-02 -0.70797E-03 -0.11243E-02
+ 8 2 0.10759E-03 0.32185E-02 0.11711E-03 0.35284E-02
+ 8 -2 0.10759E-03 -0.32185E-02 0.11711E-03 -0.35284E-02
+ 8 3 -0.72073E-03 -0.97289E-03 -0.94281E-03 -0.13111E-02
+ 8 -3 0.72073E-03 -0.97289E-03 0.94281E-03 -0.13111E-02
+ 8 4 0.19819E-01 0.92687E-05 0.21322E-01 0.93198E-05
+ 8 -4 0.19819E-01 -0.92687E-05 0.21322E-01 -0.93198E-05
+ 8 5 -0.60295E-02 0.90528E-02 -0.64467E-02 0.96733E-02
+ 8 -5 0.60295E-02 0.90528E-02 0.64467E-02 0.96733E-02
+ 8 6 0.35282E-03 -0.15799E-02 0.35665E-03 -0.16282E-02
+ 8 -6 0.35282E-03 0.15799E-02 0.35665E-03 0.16282E-02
+ 8 7 -0.33534E-02 -0.49478E-02 -0.37903E-02 -0.56083E-02
+ 8 -7 0.33534E-02 -0.49478E-02 0.37903E-02 -0.56083E-02
+ 8 8 0.30537E-01 -0.85128E-06 0.32816E-01 -0.15133E-05
+ 8 -8 0.30537E-01 0.85128E-06 0.32816E-01 0.15133E-05
+ 8 1 0.76664E-03 -0.12191E-02 0.70797E-03 -0.11243E-02
+ 8 -1 -0.76664E-03 -0.12191E-02 -0.70797E-03 -0.11243E-02
+ 8 2 0.10759E-03 0.32185E-02 0.11711E-03 0.35284E-02
+ 8 -2 0.10759E-03 -0.32185E-02 0.11711E-03 -0.35284E-02
+ 8 3 -0.72073E-03 -0.97289E-03 -0.94281E-03 -0.13111E-02
+ 8 -3 0.72073E-03 -0.97289E-03 0.94281E-03 -0.13111E-02
+ 8 4 0.19819E-01 0.92687E-05 0.21322E-01 0.93198E-05
+ 8 -4 0.19819E-01 -0.92687E-05 0.21322E-01 -0.93198E-05
+ 8 5 -0.60295E-02 0.90528E-02 -0.64467E-02 0.96733E-02
+ 8 -5 0.60295E-02 0.90528E-02 0.64467E-02 0.96733E-02
+ 8 6 0.35282E-03 -0.15799E-02 0.35665E-03 -0.16282E-02
+ 8 -6 0.35282E-03 0.15799E-02 0.35665E-03 0.16282E-02
+ 8 7 -0.33534E-02 -0.49478E-02 -0.37903E-02 -0.56083E-02
+ 8 -7 0.33534E-02 -0.49478E-02 0.37903E-02 -0.56083E-02
+ 8 8 0.30537E-01 -0.85128E-06 0.32816E-01 -0.15133E-05
+ 8 -8 0.30537E-01 0.85128E-06 0.32816E-01 0.15133E-05
+
+ integral of pseudo charge density inside the slab= 0.000000 0.000000
+
+ coulomb potential in the interstitial region:
+
+ density-coulomb potential integrals
+
+
+ interstitial : 0.7728888164
+
+ muffin tin spheres : -845.1563547849
+
+ total density-coulomb potenti -844.3834659685
+ wrtdop title:alpha Si ordered*
+
+ interstitial potential average (vbar) = -0.028325
+
+ 999idsprs in starting of nmtxad= 0
+
+ density-effective potential integrals for spin 1
+
+
+ interstitial : -0.4689056836
+
+ muffin tin spheres : -897.8283222508
+
+ total density-effective poten -898.2972279345
+
+ charge density-energy density integrals
+
+
+ interstitial : -0.9693947752
+
+ muffin tin spheres : -40.7776616940
+
+ total charge density-energy d -41.7470564692
+ vgen: pottot deleted
+ wrtdop title:alpha Si ordered*
+ IT= 4 ISEC1= 99 standard diagonalization
+ Atom 1 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1338
+ Atom 1 3p branch from -3.10 to 1.55 htr. ; e_l = 0.0502
+ Atom 1 3d branch from -9.99 to 1.96 htr. ; e_l = 0.2440
+ Atom 1 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4118
+ Atom 2 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1338
+ Atom 2 3p branch from -3.10 to 1.55 htr. ; e_l = 0.0502
+ Atom 2 3d branch from -9.99 to 1.96 htr. ; e_l = 0.2440
+ Atom 2 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4118
+
+
+ wavefunction parameters for atom type 1:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13377 4.7821973E-01 -2.4447128E-01 2 -3.1211192E-01 -7.4519966E-01 2 1.0750004E-01 4.3267158E-01
+ 1 0.05019 -5.5367983E-01 9.9177550E-02 1 2.6580632E-01 7.3386205E-01 2 7.9397780E-02 4.3268664E-01
+ 2 0.24399 6.4456583E-01 1.6367245E-01 0 -2.3270499E-01 -7.3036997E-01 1 6.5044261E-02 4.3268413E-01
+ 3 0.41176 8.3802195E-01 7.5547465E-01 0 -1.2156721E-01 -6.2590207E-01 1 1.3116389E-02 4.3267873E-01
+ 4 0.41176 9.7736594E-01 1.4626658E+00 0 -8.2129596E-02 -5.6559814E-01 1 4.9160516E-03 4.3266820E-01
+ 5 0.41176 1.0889874E+00 2.2153567E+00 0 -6.1660335E-02 -5.2273802E-01 1 2.3794424E-03 4.3265549E-01
+ 6 0.41176 1.1859716E+00 3.0205933E+00 0 -4.8925171E-02 -4.8940753E-01 1 1.3189591E-03 4.3264039E-01
+ 7 0.41176 1.2734294E+00 3.8786352E+00 0 -4.0219987E-02 -4.6223332E-01 1 7.9808444E-04 4.3262283E-01
+ 8 0.41176 1.3539839E+00 4.7880749E+00 0 -3.3904893E-02 -4.3940106E-01 1 5.1413517E-04 4.3260279E-01
+
+
+ wavefunction parameters for atom type 2:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13377 4.7821972E-01 -2.4447128E-01 2 -3.1211192E-01 -7.4519966E-01 2 1.0750004E-01 4.3267158E-01
+ 1 0.05019 -5.5367983E-01 9.9177559E-02 1 2.6580632E-01 7.3386205E-01 2 7.9397781E-02 4.3268664E-01
+ 2 0.24399 6.4456583E-01 1.6367244E-01 0 -2.3270499E-01 -7.3036997E-01 1 6.5044263E-02 4.3268413E-01
+ 3 0.41176 8.3802195E-01 7.5547464E-01 0 -1.2156721E-01 -6.2590207E-01 1 1.3116389E-02 4.3267873E-01
+ 4 0.41176 9.7736594E-01 1.4626658E+00 0 -8.2129596E-02 -5.6559814E-01 1 4.9160516E-03 4.3266820E-01
+ 5 0.41176 1.0889874E+00 2.2153567E+00 0 -6.1660335E-02 -5.2273802E-01 1 2.3794424E-03 4.3265549E-01
+ 6 0.41176 1.1859716E+00 3.0205933E+00 0 -4.8925171E-02 -4.8940754E-01 1 1.3189591E-03 4.3264039E-01
+ 7 0.41176 1.2734294E+00 3.8786352E+00 0 -4.0219988E-02 -4.6223332E-01 1 7.9808444E-04 4.3262283E-01
+ 8 0.41176 1.3539839E+00 4.7880749E+00 0 -3.3904893E-02 -4.3940106E-01 1 5.1413518E-04 4.3260279E-01
+
+
+ k=( 0.444444 0.444444 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152853 -0.031050 0.159783 0.164342 0.258839
+ 0.324789 0.330073 0.487053
+
+
+ k=( 0.333333 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155397 -0.016344 0.134787 0.147575 0.282970
+ 0.327245 0.355670 0.456886
+
+
+ k=( 0.222222 0.444444 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149204 -0.001135 0.095850 0.127251 0.263623
+ 0.363124 0.395997 0.410993
+
+
+ k=( 0.111111 0.444444 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133480 -0.013114 0.094518 0.110841 0.239995
+ 0.284524 0.479587 0.481552
+
+
+ k=( 0.000000 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108629 -0.046014 0.102654 0.107947 0.227900
+ 0.244311 0.544849 0.545655
+
+
+ k=( -0.111111 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085136 -0.069467 0.085975 0.103965 0.233411
+ 0.270513 0.543048 0.551995
+
+
+ k=( 0.222222 0.555556 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107317 -0.042424 0.061686 0.114572 0.246269
+ 0.343028 0.468818 0.472009
+
+
+ k=( 0.333333 0.555556 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.127783 -0.032488 0.076919 0.132610 0.268765
+ 0.387044 0.398012 0.435003
+
+
+ k=( 0.555556 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143129 -0.035529 0.125533 0.152316 0.283074
+ 0.327946 0.346747 0.500882
+
+
+ k=( 0.444444 0.333333 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155438 -0.016154 0.132866 0.149365 0.283447
+ 0.328221 0.353969 0.455798
+
+
+ k=( 0.333333 0.333333 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164748 0.000197 0.121657 0.167424 0.290468
+ 0.337116 0.339432 0.476515
+
+
+ k=( 0.222222 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164246 0.018077 0.096680 0.147241 0.304158
+ 0.336474 0.384417 0.403423
+
+
+ k=( 0.111111 0.333333 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153393 0.013124 0.095222 0.119341 0.273333
+ 0.310757 0.403030 0.466837
+
+
+ k=( 0.000000 0.333333 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132499 -0.015869 0.090894 0.116348 0.245189
+ 0.279191 0.480315 0.484043
+
+
+ k=( -0.111111 0.333333 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103728 -0.048035 0.083985 0.094554 0.265637
+ 0.279926 0.470912 0.536347
+
+
+ k=( -0.222222 0.333333 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.089545 -0.058872 0.061482 0.092902 0.277056
+ 0.343739 0.449286 0.458301
+
+
+ k=( 0.666667 0.333333 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113908 -0.035476 0.057483 0.109919 0.295012
+ 0.369712 0.431976 0.447951
+
+
+ k=( 0.555556 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137699 -0.025393 0.090968 0.133144 0.309124
+ 0.319187 0.403107 0.446811
+
+
+ k=( 0.444444 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149263 -0.000644 0.094040 0.128538 0.264902
+ 0.361803 0.396018 0.409727
+
+
+ k=( 0.333333 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164255 0.018290 0.095877 0.147923 0.304512
+ 0.337292 0.383778 0.401484
+
+
+ k=( 0.222222 0.222222 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169055 0.027297 0.085432 0.166778 0.303892
+ 0.365042 0.374947 0.419204
+
+
+ k=( 0.111111 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163237 0.012248 0.101179 0.147068 0.311016
+ 0.336194 0.378126 0.407592
+
+
+ k=( 0.000000 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147108 -0.008688 0.095196 0.133362 0.270610
+ 0.356110 0.397906 0.412541
+
+
+ k=( -0.111111 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122019 -0.030323 0.069408 0.113519 0.291042
+ 0.346702 0.390541 0.479448
+
+
+ k=( -0.222222 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092968 -0.054539 0.059429 0.085775 0.343776
+ 0.355287 0.374930 0.436440
+
+
+ k=( 0.666667 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097083 -0.048314 0.061680 0.081143 0.346092
+ 0.350077 0.373667 0.440753
+
+
+ k=( 0.555556 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125508 -0.021708 0.070919 0.106206 0.286394
+ 0.351676 0.385567 0.480990
+
+
+ k=( 0.444444 0.111111 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133512 -0.012921 0.093228 0.111889 0.241104
+ 0.283513 0.478687 0.481223
+
+
+ k=( 0.333333 0.111111 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153370 0.012940 0.095460 0.119320 0.273506
+ 0.310483 0.403075 0.466654
+
+
+ k=( 0.222222 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163209 0.011938 0.102087 0.146448 0.310606
+ 0.335453 0.378736 0.409329
+
+
+ k=( 0.111111 0.111111 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162628 -0.008304 0.129114 0.165074 0.292971
+ 0.338705 0.349123 0.472816
+
+
+ k=( 0.000000 0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152072 -0.026150 0.133787 0.154917 0.288027
+ 0.333315 0.356015 0.450097
+
+
+ k=( -0.111111 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132907 -0.037015 0.090085 0.141706 0.310796
+ 0.328729 0.400707 0.440870
+
+
+ k=( -0.222222 0.111111 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107687 -0.047164 0.056584 0.116795 0.300754
+ 0.373614 0.424712 0.444734
+
+
+ k=( 0.666667 0.111111 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083184 -0.066399 0.057593 0.097954 0.282985
+ 0.337903 0.447507 0.459214
+
+
+ k=( 0.555556 0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105520 -0.044829 0.084910 0.091791 0.267543
+ 0.278559 0.465451 0.535835
+
+
+ k=( 0.444444 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108484 -0.046311 0.103609 0.107228 0.228333
+ 0.243781 0.544978 0.545491
+
+
+ k=( 0.333333 0.000000 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132364 -0.016467 0.092352 0.115567 0.244169
+ 0.279937 0.480242 0.485351
+
+
+ k=( 0.222222 0.000000 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147001 -0.009316 0.096852 0.132423 0.269247
+ 0.357200 0.397680 0.414234
+
+
+ k=( 0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152012 -0.026373 0.135065 0.153856 0.287550
+ 0.331760 0.358221 0.451210
+
+
+ k=( 0.000000 0.000000 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148228 -0.042287 0.160530 0.169576 0.262394
+ 0.326598 0.337337 0.491221
+
+
+ k=( -0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137542 -0.047881 0.126033 0.158721 0.287300
+ 0.332508 0.348923 0.505372
+
+
+ k=( 0.222222 0.000000 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122066 -0.044770 0.078169 0.138070 0.274765
+ 0.389183 0.399843 0.428662
+
+
+ k=( 0.333333 0.000000 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102238 -0.050812 0.060050 0.119487 0.252167
+ 0.337332 0.468917 0.474512
+
+
+ k=( 0.555556 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.078027 -0.076921 0.081525 0.108605 0.239376
+ 0.264761 0.538946 0.551814
+
+
+ k=( 0.444444 -0.111111 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083654 -0.071137 0.085204 0.104933 0.234622
+ 0.269288 0.542145 0.552111
+
+
+ k=( 0.333333 -0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103176 -0.049029 0.084481 0.094637 0.265837
+ 0.279548 0.472036 0.536480
+
+
+ k=( 0.222222 -0.111111 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.121713 -0.031210 0.070186 0.113513 0.289581
+ 0.348009 0.391597 0.479617
+
+
+ k=( 0.111111 -0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132741 -0.037394 0.090043 0.142095 0.310042
+ 0.329403 0.400512 0.442018
+
+
+ k=( 0.000000 -0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137484 -0.047947 0.124854 0.160081 0.287758
+ 0.334057 0.346456 0.505242
+
+
+ k=( 0.111111 0.111111 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137721 -0.047687 0.130819 0.153273 0.286092
+ 0.330435 0.353638 0.505948
+
+
+ k=( 0.222222 0.111111 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133425 -0.036432 0.095654 0.135118 0.314147
+ 0.321138 0.407711 0.441415
+
+
+ k=( 0.333333 0.111111 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122823 -0.028910 0.072916 0.108865 0.290748
+ 0.347887 0.386636 0.484138
+
+
+ k=( 0.444444 0.111111 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104738 -0.046278 0.085066 0.092496 0.266960
+ 0.278889 0.467787 0.536241
+
+
+ k=( 0.555556 0.222222 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107052 -0.042695 0.060562 0.115662 0.247544
+ 0.341783 0.467220 0.472194
+
+
+ k=( 0.333333 -0.222222 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088354 -0.060383 0.060765 0.093950 0.278268
+ 0.342490 0.448510 0.458960
+
+
+ k=( 0.222222 -0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.091904 -0.056073 0.059239 0.086494 0.344377
+ 0.355053 0.375367 0.435590
+
+
+ k=( 0.111111 -0.222222 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107315 -0.047698 0.056086 0.117447 0.302226
+ 0.371874 0.424275 0.444832
+
+
+ k=( 0.000000 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.121979 -0.044736 0.076959 0.139135 0.276217
+ 0.388634 0.397872 0.428420
+
+
+ k=( 0.111111 0.222222 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133421 -0.036297 0.094261 0.136480 0.313927
+ 0.322542 0.406012 0.440425
+
+
+ k=( 0.222222 0.222222 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138743 -0.021238 0.074406 0.147782 0.284948
+ 0.388476 0.391320 0.464263
+
+
+ k=( 0.333333 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136038 -0.012105 0.063094 0.127878 0.315706
+ 0.353472 0.384419 0.458086
+
+
+ k=( 0.444444 0.222222 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124977 -0.022985 0.069612 0.108640 0.285851
+ 0.351652 0.388217 0.478241
+
+
+ k=( 0.555556 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.127665 -0.032520 0.075530 0.133974 0.270084
+ 0.386128 0.396515 0.434703
+
+
+ k=( 0.333333 0.666667 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113595 -0.035996 0.056870 0.110760 0.296391
+ 0.368081 0.431184 0.448418
+
+
+ k=( 0.222222 0.666667 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096368 -0.049438 0.061141 0.082137 0.345033
+ 0.351755 0.373914 0.439852
+
+
+ k=( 0.111111 0.666667 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.081627 -0.068090 0.056848 0.098791 0.284281
+ 0.336688 0.447585 0.458948
+
+
+ k=( 0.000000 0.333333 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102161 -0.050684 0.058865 0.120326 0.253554
+ 0.336154 0.467831 0.474070
+
+
+ k=( 0.111111 0.333333 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122850 -0.028595 0.071396 0.110074 0.291982
+ 0.346582 0.386821 0.482710
+
+
+ k=( 0.222222 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136057 -0.012016 0.063025 0.127849 0.315824
+ 0.353099 0.384729 0.458335
+
+
+ k=( 0.333333 0.333333 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140732 -0.014064 0.068765 0.148641 0.285157
+ 0.382898 0.384336 0.470321
+
+
+ k=( 0.444444 0.333333 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137383 -0.025882 0.088048 0.136808 0.307083
+ 0.323401 0.399276 0.446989
+
+
+ k=( 0.444444 0.555556 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143076 -0.035588 0.123915 0.154167 0.283515
+ 0.328769 0.344978 0.500819
+
+
+ k=( 0.333333 0.555556 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137574 -0.025717 0.090808 0.133623 0.307958
+ 0.320289 0.402974 0.447894
+
+
+ k=( 0.222222 0.555556 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125311 -0.022376 0.071612 0.106123 0.284971
+ 0.353168 0.386495 0.481100
+
+
+ k=( 0.111111 0.555556 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105272 -0.045260 0.084315 0.092618 0.266696
+ 0.279353 0.466564 0.535867
+
+
+ k=( 0.000000 0.555556 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079015 -0.075832 0.080572 0.109339 0.240692
+ 0.263594 0.537977 0.551643
+
+
+ k=( 0.111111 0.444444 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104882 -0.045982 0.084457 0.092903 0.266427
+ 0.279501 0.467732 0.536050
+
+
+ k=( 0.222222 0.444444 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125046 -0.023011 0.070935 0.107355 0.284719
+ 0.353143 0.387826 0.479689
+
+
+ k=( 0.333333 0.444444 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137417 -0.025962 0.089343 0.135450 0.307031
+ 0.322323 0.401025 0.447993
+
+
+ k=( 0.444444 0.444444 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143022 -0.035648 0.122529 0.155766 0.283979
+ 0.330132 0.342659 0.500792
+
+
+ k=( 0.444444 0.444444 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155482 -0.015951 0.131313 0.150754 0.283935
+ 0.329549 0.351904 0.454747
+
+
+ k=( 0.333333 0.444444 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164850 0.000507 0.122807 0.165633 0.290111
+ 0.335840 0.341717 0.475896
+
+
+ k=( 0.222222 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164404 0.018754 0.097591 0.145404 0.304961
+ 0.334646 0.384514 0.404998
+
+
+ k=( 0.111111 0.444444 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153615 0.014372 0.094878 0.118377 0.273706
+ 0.310758 0.401687 0.467068
+
+
+ k=( 0.000000 0.444444 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132801 -0.014818 0.089902 0.116409 0.245404
+ 0.279204 0.479400 0.482804
+
+
+ k=( -0.111111 0.444444 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104123 -0.047332 0.083869 0.094277 0.265900
+ 0.279764 0.469806 0.536325
+
+
+ k=( -0.222222 0.444444 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.089497 -0.058942 0.061512 0.092901 0.277050
+ 0.343717 0.449669 0.458003
+
+
+ k=( 0.666667 0.444444 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113787 -0.035626 0.056952 0.110571 0.294912
+ 0.370626 0.432433 0.446986
+
+
+ k=( 0.555556 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137671 -0.025296 0.089580 0.134560 0.309031
+ 0.320444 0.401257 0.445904
+
+
+ k=( 0.444444 0.333333 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164951 0.000802 0.124155 0.163638 0.289789
+ 0.335576 0.342975 0.475635
+
+
+ k=( 0.333333 0.333333 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179582 0.017807 0.165907 0.170487 0.266025
+ 0.329730 0.334899 0.490432
+
+
+ k=( 0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183766 0.039799 0.149471 0.151304 0.287674
+ 0.330937 0.365165 0.405063
+
+
+ k=( 0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176983 0.050066 0.123245 0.130742 0.258678
+ 0.324871 0.404989 0.417446
+
+
+ k=( 0.000000 0.333333 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159429 0.022917 0.116371 0.122165 0.233416
+ 0.280483 0.469954 0.470158
+
+
+ k=( -0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132601 -0.016130 0.097414 0.110666 0.239415
+ 0.284322 0.481337 0.486170
+
+
+ k=( -0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105055 -0.046916 0.064283 0.114386 0.246039
+ 0.343006 0.472896 0.474135
+
+
+ k=( 0.666667 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113329 -0.035688 0.048823 0.126934 0.260421
+ 0.422339 0.445514 0.459034
+
+
+ k=( 0.555556 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141369 -0.012500 0.070255 0.145772 0.282428
+ 0.384464 0.387150 0.469782
+
+
+ k=( 0.444444 0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164570 0.019626 0.097806 0.144139 0.306261
+ 0.333509 0.383915 0.404696
+
+
+ k=( 0.333333 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183810 0.040177 0.147518 0.152776 0.288068
+ 0.332134 0.363632 0.403795
+
+
+ k=( 0.222222 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192532 0.061607 0.130462 0.183016 0.301986
+ 0.332105 0.343643 0.429098
+
+
+ k=( 0.111111 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190073 0.068924 0.120992 0.162594 0.293470
+ 0.343924 0.367187 0.389219
+
+
+ k=( 0.000000 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176486 0.045515 0.121470 0.137040 0.261682
+ 0.321070 0.407027 0.419549
+
+
+ k=( -0.111111 0.222222 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152733 0.009743 0.095198 0.122961 0.272217
+ 0.310626 0.406883 0.466759
+
+
+ k=( -0.222222 0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123036 -0.028638 0.074013 0.108257 0.284186
+ 0.353769 0.390177 0.483142
+
+
+ k=( 0.666667 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111631 -0.040544 0.059815 0.110468 0.294668
+ 0.375061 0.428016 0.446924
+
+
+ k=( 0.555556 0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137041 -0.008802 0.062994 0.125288 0.313002
+ 0.354427 0.384687 0.459023
+
+
+ k=( 0.444444 0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153812 0.015432 0.094929 0.117229 0.274276
+ 0.310488 0.400381 0.467179
+
+
+ k=( 0.333333 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177026 0.050642 0.121281 0.132024 0.259461
+ 0.324320 0.404641 0.416527
+
+
+ k=( 0.222222 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190068 0.068787 0.121118 0.162666 0.293513
+ 0.343993 0.366978 0.389026
+
+
+ k=( 0.111111 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191978 0.055222 0.136973 0.181455 0.305089
+ 0.338913 0.343523 0.424937
+
+
+ k=( 0.000000 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182665 0.032155 0.149014 0.158388 0.292803
+ 0.335777 0.366181 0.398178
+
+
+ k=( -0.111111 0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162754 0.010472 0.098138 0.152663 0.308125
+ 0.341772 0.378128 0.403204
+
+
+ k=( -0.222222 0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134545 -0.016513 0.062663 0.131805 0.319356
+ 0.352053 0.384295 0.457824
+
+
+ k=( -0.333333 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109944 -0.043102 0.056694 0.114549 0.301392
+ 0.367127 0.425672 0.447389
+
+
+ k=( 0.555556 0.111111 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124233 -0.024959 0.070463 0.108542 0.291153
+ 0.347272 0.385066 0.482017
+
+
+ k=( 0.444444 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132965 -0.014382 0.090382 0.115686 0.244591
+ 0.279983 0.478360 0.482940
+
+
+ k=( 0.333333 0.000000 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159404 0.022690 0.117422 0.121404 0.233558
+ 0.280234 0.469800 0.470152
+
+
+ k=( 0.222222 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176418 0.044647 0.123361 0.136245 0.261056
+ 0.321239 0.407052 0.420725
+
+
+ k=( 0.111111 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182610 0.031726 0.149868 0.158150 0.292445
+ 0.334116 0.368020 0.399425
+
+
+ k=( 0.000000 0.000000 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177750 0.008957 0.167097 0.176174 0.269886
+ 0.331545 0.341946 0.491401
+
+
+ k=( -0.111111 0.000000 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162301 -0.009187 0.125179 0.170928 0.293799
+ 0.338020 0.346960 0.472931
+
+
+ k=( -0.222222 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137726 -0.023418 0.071915 0.152174 0.288605
+ 0.384458 0.389234 0.464870
+
+
+ k=( -0.333333 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108847 -0.043667 0.046864 0.132617 0.266678
+ 0.415455 0.439246 0.463683
+
+
+ k=( 0.555556 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104034 -0.047507 0.058307 0.119618 0.252321
+ 0.337270 0.465945 0.473525
+
+
+ k=( 0.444444 -0.111111 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103972 -0.047632 0.084361 0.093985 0.266395
+ 0.279189 0.469866 0.536519
+
+
+ k=( 0.333333 -0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132332 -0.016966 0.097097 0.111657 0.240317
+ 0.283278 0.481516 0.486903
+
+
+ k=( 0.222222 -0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152484 0.008436 0.095665 0.123883 0.272035
+ 0.310346 0.408193 0.466670
+
+
+ k=( 0.111111 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162561 0.009533 0.098203 0.153733 0.307034
+ 0.342610 0.378703 0.403558
+
+
+ k=( 0.000000 -0.111111 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162189 -0.009510 0.124224 0.172510 0.294162
+ 0.338197 0.345781 0.473957
+
+
+ k=( -0.111111 -0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151849 -0.026973 0.140837 0.148550 0.286217
+ 0.328884 0.362936 0.454746
+
+
+ k=( -0.222222 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132962 -0.037459 0.095096 0.136630 0.310531
+ 0.324450 0.406905 0.445292
+
+
+ k=( -0.333333 -0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108134 -0.046778 0.058673 0.114446 0.301148
+ 0.370393 0.422637 0.447884
+
+
+ k=( 0.555556 -0.111111 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082929 -0.066712 0.057664 0.097959 0.282967
+ 0.337854 0.448280 0.458664
+
+
+ k=( 0.444444 -0.222222 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088211 -0.060585 0.060844 0.093949 0.278252
+ 0.342434 0.449431 0.458264
+
+
+ k=( 0.333333 -0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103917 -0.048807 0.064024 0.115410 0.247237
+ 0.341784 0.472731 0.474889
+
+
+ k=( 0.222222 -0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122255 -0.030513 0.073797 0.109719 0.285165
+ 0.352586 0.391276 0.482836
+
+
+ k=( 0.111111 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134004 -0.018125 0.062790 0.132925 0.320897
+ 0.351522 0.384020 0.457428
+
+
+ k=( 0.000000 -0.222222 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137376 -0.024196 0.071301 0.153390 0.290079
+ 0.383199 0.388256 0.465513
+
+
+ k=( -0.111111 -0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132792 -0.037703 0.093689 0.138351 0.309796
+ 0.326290 0.405024 0.445437
+
+
+ k=( -0.222222 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122384 -0.044764 0.082322 0.134090 0.271015
+ 0.391252 0.404170 0.430212
+
+
+ k=( 0.333333 0.222222 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109215 -0.045236 0.060662 0.111933 0.297280
+ 0.374938 0.423524 0.448336
+
+
+ k=( 0.444444 0.222222 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095372 -0.051046 0.061088 0.082885 0.346829
+ 0.350095 0.374529 0.439189
+
+
+ k=( 0.444444 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113338 -0.036328 0.055859 0.112042 0.296155
+ 0.369889 0.432030 0.446779
+
+
+ k=( 0.333333 0.666667 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112457 -0.037347 0.048486 0.128114 0.261691
+ 0.420661 0.444141 0.459851
+
+
+ k=( 0.222222 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110368 -0.042923 0.059619 0.111877 0.295867
+ 0.375882 0.426291 0.446445
+
+
+ k=( 0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108617 -0.045502 0.056624 0.115761 0.302691
+ 0.367833 0.424246 0.446615
+
+
+ k=( 0.000000 -0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107881 -0.045278 0.046554 0.133541 0.268084
+ 0.414076 0.437870 0.465601
+
+
+ k=( -0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107678 -0.047360 0.057597 0.115704 0.302577
+ 0.369486 0.422728 0.446842
+
+
+ k=( 0.222222 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109130 -0.045285 0.060069 0.112554 0.297227
+ 0.375788 0.424011 0.447206
+
+
+ k=( 0.333333 0.333333 0.666667): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111563 -0.039018 0.048216 0.129174 0.263061
+ 0.418884 0.442671 0.461199
+
+
+ k=( 0.444444 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113022 -0.036855 0.055335 0.112781 0.297622
+ 0.368156 0.431098 0.447465
+
+
+ k=( 0.444444 0.555556 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137512 -0.025540 0.088130 0.136391 0.307965
+ 0.322575 0.399376 0.445982
+
+
+ k=( 0.333333 0.555556 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141052 -0.013269 0.069452 0.147273 0.283730
+ 0.383429 0.386044 0.469841
+
+
+ k=( 0.222222 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136561 -0.010362 0.062928 0.126615 0.314354
+ 0.353707 0.384824 0.458788
+
+
+ k=( 0.111111 0.555556 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123562 -0.026615 0.070162 0.109929 0.292178
+ 0.346252 0.386053 0.481650
+
+
+ k=( 0.000000 0.555556 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103086 -0.049002 0.057991 0.120393 0.253632
+ 0.336114 0.466309 0.473632
+
+
+ k=( -0.111111 0.555556 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.081507 -0.068231 0.056874 0.098794 0.284274
+ 0.336671 0.447868 0.458749
+
+
+ k=( 0.222222 0.444444 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095513 -0.050793 0.060884 0.082952 0.345527
+ 0.351645 0.374349 0.439043
+
+
+ k=( 0.333333 0.444444 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113158 -0.036672 0.055818 0.112148 0.297759
+ 0.367258 0.430714 0.448136
+
+
+ k=( 0.555556 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.127554 -0.032535 0.074235 0.135196 0.271502
+ 0.385355 0.394716 0.434520
+
+
+ k=( 0.444444 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149331 -0.000098 0.092318 0.129656 0.266258
+ 0.360353 0.396465 0.408128
+
+
+ k=( 0.333333 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164425 0.019220 0.095901 0.146792 0.305700
+ 0.336231 0.383180 0.401240
+
+
+ k=( 0.222222 0.444444 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169327 0.029034 0.085128 0.165235 0.302488
+ 0.366631 0.374275 0.419747
+
+
+ k=( 0.111111 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163625 0.014356 0.100156 0.146135 0.310809
+ 0.335378 0.378667 0.406226
+
+
+ k=( 0.000000 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147643 -0.006502 0.093201 0.133570 0.270721
+ 0.356061 0.397561 0.410622
+
+
+ k=( -0.111111 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122740 -0.028381 0.068244 0.113368 0.291198
+ 0.346379 0.389816 0.478330
+
+
+ k=( -0.222222 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093849 -0.053255 0.059715 0.085050 0.343444
+ 0.355056 0.374631 0.437390
+
+
+ k=( 0.666667 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097007 -0.048459 0.061816 0.081091 0.347650
+ 0.348386 0.373757 0.440847
+
+
+ k=( 0.555556 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125458 -0.021614 0.069519 0.107495 0.287621
+ 0.350091 0.385969 0.479561
+
+
+ k=( 0.444444 0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164582 0.019879 0.096912 0.144852 0.306648
+ 0.334274 0.383229 0.402867
+
+
+ k=( 0.333333 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183856 0.040588 0.146132 0.153627 0.288453
+ 0.333608 0.361828 0.402563
+
+
+ k=( 0.222222 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192613 0.062318 0.131179 0.181034 0.301698
+ 0.333881 0.342656 0.428711
+
+
+ k=( 0.111111 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190194 0.070657 0.120517 0.160965 0.293889
+ 0.343432 0.366523 0.389503
+
+
+ k=( 0.000000 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176654 0.047322 0.119374 0.137158 0.261892
+ 0.321386 0.406271 0.418002
+
+
+ k=( -0.111111 0.333333 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152957 0.010922 0.094821 0.122114 0.272560
+ 0.310630 0.405595 0.466750
+
+
+ k=( -0.222222 0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123307 -0.028046 0.074753 0.107029 0.284409
+ 0.353767 0.388919 0.484507
+
+
+ k=( 0.666667 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111723 -0.040474 0.060416 0.109820 0.294724
+ 0.374163 0.427506 0.448174
+
+
+ k=( 0.555556 0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137030 -0.008858 0.063038 0.125304 0.312943
+ 0.354645 0.384489 0.458887
+
+
+ k=( 0.444444 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169595 0.030746 0.084953 0.163546 0.301264
+ 0.368055 0.373721 0.420253
+
+
+ k=( 0.333333 0.222222 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192694 0.062980 0.132135 0.178847 0.301494
+ 0.336198 0.341077 0.428437
+
+
+ k=( 0.222222 0.222222 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205529 0.086836 0.177483 0.182215 0.279291
+ 0.328343 0.332816 0.439242
+
+
+ k=( 0.111111 0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207071 0.108449 0.160962 0.168531 0.285538
+ 0.332787 0.359666 0.385846
+
+
+ k=( 0.000000 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197181 0.094943 0.142653 0.149763 0.254398
+ 0.336417 0.397538 0.398500
+
+
+ k=( -0.111111 0.222222 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176488 0.044941 0.129202 0.130527 0.257974
+ 0.323686 0.407449 0.422039
+
+
+ k=( -0.222222 0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147671 -0.007570 0.101852 0.126668 0.263211
+ 0.362356 0.397927 0.416804
+
+
+ k=( -0.333333 0.222222 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124855 -0.039689 0.081820 0.131967 0.268463
+ 0.390166 0.403671 0.432959
+
+
+ k=( 0.555556 0.222222 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140221 -0.016853 0.073739 0.145276 0.282296
+ 0.387112 0.391920 0.466582
+
+
+ k=( 0.444444 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163982 0.016155 0.100173 0.144413 0.310405
+ 0.333678 0.379813 0.406580
+
+
+ k=( 0.333333 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190309 0.072238 0.120373 0.159193 0.294421
+ 0.342921 0.365710 0.389645
+
+
+ k=( 0.222222 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207094 0.109057 0.162010 0.166684 0.285830
+ 0.333557 0.358536 0.385160
+
+
+ k=( 0.111111 0.111111 0.222222): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212710 0.122256 0.157505 0.196209 0.313153
+ 0.317431 0.323205 0.399542
+
+
+ k=( 0.000000 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206799 0.101400 0.166027 0.171053 0.287515
+ 0.334852 0.359318 0.384701
+
+
+ k=( -0.111111 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189710 0.064515 0.121158 0.168057 0.292118
+ 0.344214 0.370064 0.389123
+
+
+ k=( -0.222222 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163103 0.011870 0.099103 0.150721 0.304090
+ 0.338740 0.382853 0.408405
+
+
+ k=( -0.333333 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134685 -0.033184 0.092478 0.136913 0.307543
+ 0.324957 0.404303 0.448017
+
+
+ k=( 0.555556 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135397 -0.031501 0.093252 0.134534 0.312765
+ 0.320153 0.405281 0.442104
+
+
+ k=( 0.444444 0.000000 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148064 -0.004955 0.092865 0.132827 0.269478
+ 0.357194 0.396822 0.410468
+
+
+ k=( 0.333333 0.000000 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176753 0.048219 0.119243 0.136439 0.261485
+ 0.321895 0.405463 0.417702
+
+
+ k=( 0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197174 0.094571 0.143963 0.148917 0.254473
+ 0.336194 0.397604 0.398250
+
+
+ k=( 0.111111 0.000000 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206770 0.100643 0.165587 0.172590 0.287277
+ 0.333953 0.360335 0.385132
+
+
+ k=( 0.000000 0.000000 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.204914 0.078153 0.179653 0.189045 0.283835
+ 0.328715 0.337145 0.435462
+
+
+ k=( -0.111111 0.000000 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191726 0.053407 0.134115 0.187916 0.305447
+ 0.332619 0.347967 0.425700
+
+
+ k=( -0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168231 0.022607 0.085652 0.171769 0.307161
+ 0.361524 0.376800 0.417698
+
+
+ k=( -0.333333 0.000000 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138570 -0.020581 0.069747 0.152537 0.288680
+ 0.381483 0.387058 0.467677
+
+
+ k=( 0.555556 0.000000 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124307 -0.039741 0.074986 0.138530 0.274950
+ 0.386274 0.396096 0.431014
+
+
+ k=( 0.444444 -0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123144 -0.027363 0.067921 0.113174 0.289884
+ 0.347396 0.390154 0.477348
+
+
+ k=( 0.333333 -0.111111 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152933 0.010747 0.095029 0.122117 0.272725
+ 0.310363 0.405643 0.466560
+
+
+ k=( 0.222222 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176364 0.043760 0.129165 0.131821 0.258535
+ 0.322799 0.407889 0.422635
+
+
+ k=( 0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189582 0.062884 0.121698 0.169577 0.291819
+ 0.344213 0.370938 0.388998
+
+
+ k=( 0.000000 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191640 0.052719 0.133586 0.189699 0.305787
+ 0.330910 0.348913 0.426112
+
+
+ k=( -0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182458 0.030617 0.151628 0.157952 0.291330
+ 0.330467 0.372264 0.403329
+
+
+ k=( -0.222222 -0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162665 0.009442 0.101235 0.150393 0.306757
+ 0.338293 0.380715 0.410514
+
+
+ k=( -0.333333 -0.111111 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134513 -0.016648 0.062761 0.131855 0.319118
+ 0.352693 0.383829 0.457375
+
+
+ k=( -0.444444 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109414 -0.043699 0.054764 0.116928 0.300840
+ 0.370485 0.427594 0.444885
+
+
+ k=( 0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093691 -0.053522 0.059897 0.085001 0.343972
+ 0.354237 0.374861 0.437528
+
+
+ k=( 0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122803 -0.029350 0.075281 0.107287 0.285625
+ 0.352555 0.388802 0.485458
+
+
+ k=( 0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147201 -0.009254 0.102035 0.127758 0.264368
+ 0.361024 0.398369 0.417446
+
+
+ k=( 0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162719 0.010000 0.099386 0.152230 0.304694
+ 0.340138 0.381704 0.408090
+
+
+ k=( 0.000000 -0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.167947 0.020970 0.085989 0.173160 0.308631
+ 0.359968 0.377677 0.417098
+
+
+ k=( -0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162500 0.008813 0.100425 0.152049 0.306066
+ 0.339885 0.380658 0.409148
+
+
+ k=( -0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.146733 -0.010895 0.102319 0.128656 0.265613
+ 0.359678 0.399000 0.417877
+
+
+ k=( -0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122027 -0.031193 0.075049 0.108711 0.286687
+ 0.351327 0.389912 0.485138
+
+
+ k=( -0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092698 -0.054981 0.059710 0.085707 0.344681
+ 0.353902 0.375314 0.436654
+
+
+ k=( 0.444444 0.666667 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096154 -0.049833 0.061484 0.082015 0.347327
+ 0.349081 0.374182 0.440094
+
+
+ k=( 0.333333 0.666667 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110546 -0.042803 0.060811 0.110610 0.295976
+ 0.374132 0.425295 0.448831
+
+
+ k=( -0.222222 0.333333 -0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123647 -0.042212 0.082033 0.133104 0.269687
+ 0.390585 0.404048 0.431621
+
+
+ k=( 0.111111 -0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133670 -0.035564 0.092394 0.138511 0.308256
+ 0.326557 0.403716 0.446822
+
+
+ k=( 0.000000 -0.333333 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137807 -0.022786 0.070234 0.153575 0.290115
+ 0.381672 0.387178 0.467041
+
+
+ k=( -0.111111 -0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133992 -0.018175 0.062825 0.132945 0.320796
+ 0.351771 0.383850 0.457252
+
+
+ k=( -0.222222 -0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.121749 -0.031765 0.074306 0.109915 0.286449
+ 0.351354 0.391128 0.483884
+
+
+ k=( -0.333333 -0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102749 -0.050689 0.063801 0.116316 0.248521
+ 0.340525 0.473600 0.474620
+
+
+ k=( -0.444444 -0.333333 0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.086949 -0.062136 0.060175 0.094898 0.279537
+ 0.341130 0.448794 0.458805
+
+
+ k=( 0.444444 0.555556 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125192 -0.022256 0.068889 0.108697 0.287329
+ 0.350096 0.387285 0.478225
+
+
+ k=( 0.333333 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136531 -0.010509 0.063043 0.126660 0.314183
+ 0.354295 0.384312 0.458408
+
+
+ k=( 0.222222 0.555556 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139491 -0.019043 0.074033 0.146600 0.283559
+ 0.387542 0.391893 0.465323
+
+
+ k=( 0.111111 0.555556 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134423 -0.033823 0.093037 0.136236 0.313037
+ 0.322211 0.404763 0.440840
+
+
+ k=( 0.000000 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123130 -0.042198 0.075377 0.139368 0.276308
+ 0.387098 0.395991 0.429706
+
+
+ k=( 0.111111 0.444444 -0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108223 -0.045920 0.055171 0.117516 0.302276
+ 0.370282 0.425732 0.444839
+
+
+ k=( 0.222222 0.444444 -0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.091795 -0.056246 0.059340 0.086471 0.344723
+ 0.354522 0.375519 0.435667
+
+
+ k=( 0.333333 0.444444 -0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087050 -0.061998 0.060128 0.094898 0.279547
+ 0.341164 0.448265 0.459195
+
+
+ k=( 0.555556 0.555556 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.106823 -0.042891 0.059476 0.116635 0.248905
+ 0.340484 0.466029 0.472013
+
+
+ k=( 0.444444 0.444444 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133564 -0.012641 0.091960 0.112812 0.242256
+ 0.282497 0.478720 0.479970
+
+
+ k=( 0.333333 0.444444 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153577 0.014070 0.095283 0.118329 0.273991
+ 0.310311 0.401756 0.466780
+
+
+ k=( 0.222222 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163574 0.013735 0.102024 0.144835 0.309977
+ 0.333925 0.379910 0.409701
+
+
+ k=( 0.111111 0.444444 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163171 -0.006316 0.128818 0.163813 0.292006
+ 0.337075 0.349520 0.472927
+
+
+ k=( 0.000000 0.444444 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152831 -0.023929 0.131942 0.155378 0.287453
+ 0.333407 0.353828 0.450265
+
+
+ k=( -0.111111 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133918 -0.034538 0.088864 0.141501 0.309977
+ 0.328305 0.399464 0.441237
+
+
+ k=( -0.222222 0.444444 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108940 -0.044859 0.056131 0.116233 0.299286
+ 0.373816 0.426857 0.444313
+
+
+ k=( 0.666667 0.444444 0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084542 -0.064884 0.058303 0.097133 0.281643
+ 0.339169 0.447859 0.459083
+
+
+ k=( 0.555556 0.444444 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105436 -0.045005 0.085351 0.091472 0.267924
+ 0.278130 0.465480 0.535947
+
+
+ k=( 0.444444 0.333333 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153798 0.015316 0.095091 0.117203 0.274387
+ 0.310318 0.400405 0.467073
+
+
+ k=( 0.333333 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177074 0.051331 0.119417 0.133065 0.260244
+ 0.323793 0.404605 0.415326
+
+
+ k=( 0.222222 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190186 0.070424 0.120737 0.161072 0.293962
+ 0.343551 0.366174 0.389199
+
+
+ k=( 0.111111 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192172 0.057118 0.136486 0.179835 0.304067
+ 0.338899 0.343047 0.425454
+
+
+ k=( 0.000000 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182949 0.034149 0.146899 0.158606 0.292071
+ 0.336474 0.364090 0.398075
+
+
+ k=( -0.111111 0.333333 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163147 0.012568 0.097021 0.151868 0.307780
+ 0.341168 0.378641 0.401704
+
+
+ k=( -0.222222 0.333333 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135063 -0.014933 0.062531 0.130730 0.317629
+ 0.352994 0.384274 0.458061
+
+
+ k=( -0.333333 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110381 -0.042505 0.057731 0.113294 0.299912
+ 0.368050 0.425790 0.448239
+
+
+ k=( 0.555556 0.333333 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124228 -0.025228 0.071978 0.107307 0.289863
+ 0.348752 0.384776 0.483438
+
+
+ k=( 0.444444 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163959 0.015843 0.101139 0.143728 0.309983
+ 0.332966 0.380449 0.408316
+
+
+ k=( 0.333333 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190306 0.072146 0.120463 0.159231 0.294450
+ 0.342969 0.365574 0.389533
+
+
+ k=( 0.222222 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207118 0.109795 0.162996 0.164744 0.286094
+ 0.334487 0.357312 0.384506
+
+
+ k=( 0.111111 0.222222 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212764 0.124270 0.156920 0.194152 0.312461
+ 0.319234 0.322103 0.399398
+
+
+ k=( 0.000000 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206885 0.103614 0.164030 0.170456 0.287360
+ 0.335435 0.358123 0.384278
+
+
+ k=( -0.111111 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189833 0.066121 0.120593 0.166663 0.292449
+ 0.344104 0.369125 0.389160
+
+
+ k=( -0.222222 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163266 0.012526 0.099881 0.149070 0.304741
+ 0.337124 0.382970 0.409813
+
+
+ k=( -0.333333 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134849 -0.032940 0.093899 0.135171 0.308206
+ 0.323162 0.406252 0.447877
+
+
+ k=( 0.555556 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135408 -0.031629 0.094699 0.133114 0.313167
+ 0.318556 0.407118 0.442985
+
+
+ k=( 0.444444 0.111111 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163705 -0.004326 0.128702 0.162305 0.291140
+ 0.336095 0.349239 0.473650
+
+
+ k=( 0.333333 0.111111 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192365 0.059019 0.136185 0.177978 0.303203
+ 0.339772 0.341600 0.426019
+
+
+ k=( 0.222222 0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212817 0.126236 0.156699 0.191760 0.312518
+ 0.320343 0.321000 0.399208
+
+
+ k=( 0.111111 0.111111 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222358 0.163431 0.191532 0.196708 0.294055
+ 0.312098 0.315683 0.365838
+
+
+ k=( 0.000000 0.111111 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220320 0.164096 0.177221 0.187688 0.283287
+ 0.332306 0.336070 0.357487
+
+
+ k=( -0.111111 0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206816 0.102023 0.160423 0.176884 0.285555
+ 0.331390 0.363132 0.387115
+
+
+ k=( -0.222222 0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182934 0.033825 0.149335 0.157421 0.289167
+ 0.329219 0.371357 0.405606
+
+
+ k=( -0.333333 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153268 -0.022924 0.140521 0.146347 0.284161
+ 0.326896 0.362223 0.457136
+
+
+ k=( 0.555556 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140095 -0.042636 0.130565 0.150890 0.284185
+ 0.328172 0.353275 0.503965
+
+
+ k=( 0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153515 -0.021934 0.131408 0.154699 0.286471
+ 0.331877 0.353921 0.451458
+
+
+ k=( 0.333333 0.000000 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183176 0.035720 0.146013 0.158171 0.291069
+ 0.335406 0.363911 0.399188
+
+
+ k=( 0.222222 0.000000 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206942 0.105048 0.162748 0.170234 0.287019
+ 0.335055 0.357997 0.384285
+
+
+ k=( 0.111111 0.000000 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220319 0.163009 0.179237 0.186865 0.283246
+ 0.332927 0.335332 0.357428
+
+
+ k=( 0.000000 0.000000 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222226 0.152543 0.195331 0.205857 0.299716
+ 0.308918 0.314975 0.363271
+
+
+ k=( -0.111111 0.000000 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212548 0.117540 0.157235 0.203438 0.310327
+ 0.317786 0.325473 0.399895
+
+
+ k=( -0.222222 0.000000 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191951 0.055847 0.131645 0.188608 0.304088
+ 0.329834 0.348119 0.427406
+
+
+ k=( -0.333333 0.000000 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163177 -0.005812 0.122280 0.171938 0.292663
+ 0.335262 0.345198 0.474909
+
+
+ k=( -0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139812 -0.042948 0.122807 0.159759 0.286310
+ 0.331943 0.344943 0.503380
+
+
+ k=( 0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134733 -0.032457 0.087634 0.141626 0.308622
+ 0.328397 0.398095 0.442585
+
+
+ k=( 0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163347 0.013714 0.096020 0.152091 0.306439
+ 0.341418 0.379734 0.400428
+
+
+ k=( 0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189828 0.065996 0.120702 0.166742 0.292487
+ 0.344157 0.368939 0.388961
+
+
+ k=( 0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206753 0.100438 0.161712 0.177400 0.285946
+ 0.331618 0.363165 0.386854
+
+
+ k=( 0.000000 -0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212492 0.115803 0.157841 0.205282 0.310368
+ 0.316822 0.326415 0.399917
+
+
+ k=( -0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206691 0.098947 0.163077 0.177697 0.286358
+ 0.331923 0.363172 0.386626
+
+
+ k=( -0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189702 0.064326 0.121318 0.168189 0.292176
+ 0.344293 0.369779 0.388799
+
+
+ k=( -0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163161 0.012746 0.096149 0.153118 0.305378
+ 0.342305 0.380299 0.400712
+
+
+ k=( -0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134581 -0.032830 0.087613 0.141997 0.307923
+ 0.329031 0.397965 0.443626
+
+
+ k=( -0.444444 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109761 -0.043170 0.055226 0.116297 0.299323
+ 0.372277 0.428303 0.444438
+
+
+ k=( -0.333333 0.222222 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135043 -0.015020 0.062595 0.130761 0.317497
+ 0.353381 0.383973 0.457792
+
+
+ k=( -0.222222 0.222222 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163046 0.011284 0.100976 0.148922 0.306032
+ 0.336930 0.381878 0.410866
+
+
+ k=( -0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182696 0.032203 0.150233 0.157980 0.290207
+ 0.329770 0.371897 0.404467
+
+
+ k=( 0.000000 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191752 0.053915 0.132376 0.190060 0.305075
+ 0.329498 0.349019 0.426992
+
+
+ k=( 0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189578 0.062817 0.121753 0.169628 0.291839
+ 0.344241 0.370836 0.388875
+
+
+ k=( 0.222222 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176244 0.042660 0.129639 0.132485 0.259103
+ 0.321969 0.408517 0.423062
+
+
+ k=( -0.333333 -0.222222 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152694 0.009469 0.095513 0.122977 0.272475
+ 0.310206 0.406963 0.466447
+
+
+ k=( -0.444444 -0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122866 -0.028221 0.068696 0.113165 0.288387
+ 0.348836 0.391165 0.477394
+
+
+ k=( 0.555556 0.333333 -0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084409 -0.065053 0.058349 0.097136 0.281632
+ 0.339138 0.448360 0.458721
+
+
+ k=( -0.333333 0.333333 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109509 -0.044326 0.058738 0.113248 0.299783
+ 0.369659 0.424260 0.448525
+
+
+ k=( -0.222222 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134003 -0.035076 0.095222 0.135047 0.309640
+ 0.322935 0.407547 0.446535
+
+
+ k=( -0.111111 0.333333 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152565 -0.024952 0.140336 0.147830 0.285148
+ 0.327767 0.362707 0.455966
+
+
+ k=( 0.000000 0.333333 -0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162631 -0.007831 0.122788 0.173032 0.293564
+ 0.336465 0.345254 0.474948
+
+
+ k=( 0.111111 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162768 0.010663 0.097216 0.153964 0.305631
+ 0.342892 0.379769 0.402349
+
+
+ k=( 0.222222 0.333333 -0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152470 0.008336 0.095777 0.123893 0.272129
+ 0.310191 0.408223 0.466550
+
+
+ k=( 0.333333 0.333333 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132079 -0.017727 0.096814 0.112514 0.241252
+ 0.282250 0.482072 0.487285
+
+
+ k=( 0.444444 0.333333 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103481 -0.048518 0.084764 0.094094 0.266417
+ 0.279019 0.471012 0.536660
+
+
+ k=( 0.444444 0.555556 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105045 -0.045731 0.085356 0.091901 0.267614
+ 0.278308 0.466647 0.536169
+
+
+ k=( 0.333333 0.555556 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123531 -0.027200 0.073198 0.107487 0.289655
+ 0.349033 0.385581 0.484499
+
+
+ k=( 0.222222 0.555556 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134440 -0.034085 0.095873 0.133458 0.313562
+ 0.319307 0.408304 0.442706
+
+
+ k=( 0.111111 0.555556 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138934 -0.045142 0.130565 0.152245 0.285095
+ 0.329131 0.353635 0.504941
+
+
+ k=( 0.000000 0.444444 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138646 -0.045461 0.123246 0.160619 0.287232
+ 0.333809 0.344429 0.504269
+
+
+ k=( 0.111111 0.444444 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133601 -0.035289 0.088801 0.142260 0.308538
+ 0.329600 0.399143 0.443422
+
+
+ k=( 0.222222 0.444444 -0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122157 -0.030126 0.069798 0.113353 0.288239
+ 0.349125 0.391881 0.478544
+
+
+ k=( 0.333333 0.444444 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103081 -0.049212 0.084768 0.094468 0.266129
+ 0.279209 0.472075 0.536597
+
+
+ k=( 0.444444 0.444444 -0.111111): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082125 -0.072799 0.084449 0.105792 0.235911
+ 0.268027 0.541135 0.552206
+
+
+ k=( 0.444444 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108397 -0.046490 0.104455 0.106524 0.228607
+ 0.243450 0.545143 0.545304
+
+
+ k=( 0.333333 0.444444 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132552 -0.015944 0.092733 0.114866 0.243284
+ 0.280809 0.479277 0.485383
+
+
+ k=( 0.222222 0.444444 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147440 -0.007758 0.096487 0.131723 0.267951
+ 0.358449 0.396861 0.414084
+
+
+ k=( 0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152716 -0.024373 0.134400 0.153351 0.286486
+ 0.330259 0.358323 0.452445
+
+
+ k=( 0.000000 0.444444 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149217 -0.039994 0.159023 0.170045 0.261586
+ 0.324496 0.337568 0.490301
+
+
+ k=( -0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138760 -0.045332 0.125551 0.157954 0.286298
+ 0.330721 0.349379 0.504440
+
+
+ k=( 0.222222 0.555556 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123310 -0.042257 0.077776 0.137261 0.273357
+ 0.388268 0.399992 0.430078
+
+
+ k=( 0.333333 0.555556 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103288 -0.049169 0.060305 0.118730 0.250816
+ 0.338552 0.468321 0.474583
+
+
+ k=( 0.555556 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079255 -0.075732 0.082390 0.107887 0.238024
+ 0.265986 0.540004 0.551895
+
+
+ k=( 0.444444 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132852 -0.014909 0.091754 0.114923 0.243491
+ 0.280842 0.478322 0.484199
+
+
+ k=( 0.333333 0.333333 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159389 0.022554 0.118337 0.120663 0.233643
+ 0.280084 0.469768 0.470087
+
+
+ k=( 0.222222 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176523 0.045583 0.123087 0.135621 0.260578
+ 0.321848 0.406206 0.420469
+
+
+ k=( 0.111111 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182841 0.033280 0.148570 0.158165 0.291346
+ 0.333107 0.367871 0.400544
+
+
+ k=( 0.000000 0.333333 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178126 0.010714 0.165495 0.176553 0.269007
+ 0.329498 0.342186 0.490895
+
+
+ k=( -0.111111 0.333333 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162853 -0.007181 0.124659 0.169903 0.292815
+ 0.336191 0.347553 0.472913
+
+
+ k=( -0.222222 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138495 -0.021211 0.071425 0.151163 0.287113
+ 0.383900 0.389484 0.465622
+
+
+ k=( -0.333333 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109795 -0.042024 0.047118 0.131709 0.265228
+ 0.417063 0.440726 0.461716
+
+
+ k=( 0.555556 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104156 -0.047547 0.059435 0.118795 0.250893
+ 0.338530 0.466894 0.474011
+
+
+ k=( 0.444444 0.222222 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147968 -0.005582 0.094496 0.131917 0.268072
+ 0.358497 0.396345 0.412235
+
+
+ k=( 0.333333 0.222222 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176690 0.047350 0.121076 0.135683 0.260797
+ 0.322190 0.405370 0.418995
+
+
+ k=( 0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197170 0.094352 0.145043 0.148111 0.254519
+ 0.336061 0.397758 0.397984
+
+
+ k=( 0.111111 0.222222 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206829 0.102040 0.163988 0.172714 0.286891
+ 0.333554 0.360275 0.385210
+
+
+ k=( 0.000000 0.222222 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205038 0.079853 0.177813 0.189241 0.282789
+ 0.327253 0.337695 0.436212
+
+
+ k=( -0.111111 0.222222 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191925 0.055324 0.133376 0.186532 0.304361
+ 0.332741 0.347350 0.426122
+
+
+ k=( -0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168513 0.024301 0.085251 0.170405 0.305615
+ 0.363199 0.375921 0.418302
+
+
+ k=( -0.333333 0.222222 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138909 -0.019784 0.070323 0.151340 0.287152
+ 0.382482 0.388355 0.466909
+
+
+ k=( 0.555556 0.222222 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124399 -0.039765 0.076174 0.137486 0.273451
+ 0.386886 0.398129 0.431150
+
+
+ k=( 0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153460 -0.022156 0.132604 0.153718 0.285981
+ 0.330286 0.356207 0.452525
+
+
+ k=( 0.333333 0.111111 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183123 0.035279 0.146873 0.157925 0.290704
+ 0.333700 0.365853 0.400409
+
+
+ k=( 0.222222 0.111111 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206914 0.104229 0.162952 0.171153 0.286788
+ 0.334070 0.359133 0.384787
+
+
+ k=( 0.111111 0.111111 0.000000): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220318 0.162448 0.180561 0.186167 0.283222
+ 0.333699 0.334489 0.357392
+
+
+ k=( 0.000000 0.111111 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222253 0.154574 0.193076 0.205770 0.298313
+ 0.308550 0.316312 0.363781
+
+
+ k=( -0.111111 0.111111 0.000000): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212603 0.119428 0.156426 0.201691 0.309972
+ 0.319236 0.324336 0.399853
+
+
+ k=( -0.222222 0.111111 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192036 0.056570 0.132114 0.186863 0.303715
+ 0.331387 0.347376 0.426946
+
+
+ k=( -0.333333 0.111111 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163286 -0.005486 0.123198 0.170390 0.292277
+ 0.335076 0.346406 0.473898
+
+
+ k=( -0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139868 -0.042884 0.123936 0.158450 0.285834
+ 0.330416 0.347413 0.503430
+
+
+ k=( -0.444444 0.000000 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150173 -0.037721 0.158067 0.169878 0.260831
+ 0.323273 0.336948 0.489426
+
+
+ k=( -0.333333 0.000000 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178497 0.012483 0.164438 0.176305 0.268186
+ 0.328299 0.341596 0.490894
+
+
+ k=( -0.222222 0.000000 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205162 0.081581 0.176511 0.188812 0.281817
+ 0.326475 0.337550 0.436959
+
+
+ k=( -0.111111 0.000000 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222279 0.156721 0.191278 0.205061 0.297033
+ 0.308766 0.316992 0.364281
+
+
+ k=( 0.000000 0.000000 0.000000): 259 3-d basis functions
+ the 8 eigenvalues are:
+ -0.228108 0.198825 0.204401 0.216475 0.294276
+ 0.301052 0.304563 0.321618
+
+
+ fermi energy and band-weighting factors:
+
+FERMIE:
+ first approx. to ef (T=0) : 0.216475 htr (energy of the highest occ. eigenvalue)
+ number of occ. states (T=0) : 1460
+ first approx. to seigv (T=0) : 0.179434 htr
+ sum of weights of occ. states : 4.000000
+ sum of semicore eigenvalues : 0.000000 htr
+ sum of semicore charge : 0.000000 e
+
+
+
+FERHIS: Fermi-Energy by histogram:
+
+ bandgap : 0.011425 htr
+ charge neutrality (T=0) : 0.000000 (zero if the highest occ. eigenvalue is "entirely" occupied)
+
+ EF_NEWTON: Adjust Fermi-Energy by Newton-Method.
+
+ Number of iterations needed : 4
+ The error in the weight is : 0.15717E-13
+ The error in ef is : -0.84455E-12 htr
+
+
+ --> new fermi energy : 0.221457 htr
+ valence charge : 8.000000 e
+ actual charge blw ef-8kt : 7.997257 e
+ actual charge blw ef+8kt : 8.000000 e
+ number of occ. states : 1463
+ sum of the valence weights : 4.000000
+ entropy : 0.000256 *kb htr/K = 0.00000 htr/K
+
+ sum of val. single particle energies: 0.1794340775 htr
+
+
+
+ valence density: spin= 1
+
+ l-like charge
+ atom s p d f total
+ --> 1 0.88980 1.16986 0.08205 0.00602 2.14933
+ --> 2 0.88980 1.16986 0.08205 0.00602 2.14933
+ Energy Parameters for spin: 1
+ Max. mismatch of energy parameters: 0.000000
+
+ energy parameters for window 1
+ atom s p d f
+ --> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+ --> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+
+ total charge for spin 1= 8.000000
+ interst. charge = 3.701339
+ mt charge= 2.149330 2.149330
+
+ total charge = 8.000000
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.1996 2.
+ 2. 0. 0.5 -4.7068 2.
+ 2. 1. 0.5 -3.1071 2.
+ 2. 1. 1.5 -3.0833 4.
+ atom type 1 (spin 1)
+ kinetic energy= 0.285361919548E+03 sum of the eigenvalues= -0.158360403452E+03
+ 0.00179678 electrons lost from core.
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.1996 2.
+ 2. 0. 0.5 -4.7068 2.
+ 2. 1. 0.5 -3.1071 2.
+ 2. 1. 1.5 -3.0833 4.
+ atom type 2 (spin 1)
+ kinetic energy= 0.285361919564E+03 sum of the eigenvalues= -0.158360403524E+03
+ 0.00179678 electrons lost from core.
+
+ alpha= 1.39321 acoff= 0.09676
+
+ alpha= 1.39321 acoff= 0.09676
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.704832
+ mt charge= 12.147584 12.147584
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.704832
+ mt charge= 12.147584 12.147584
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+
+ t o t a l e n e r g y
+
+ sum of eigenvalues = -316.5413728990
+
+ density-coulomb potential int -844.3834659685
+
+ density-effective potential i -898.2972279345
+
+ charge density-ex.-corr.energ -41.7470564692
+
+ FORCES: EQUATION A3 FOR ATOM TYPE 1
+ FX_A3= -0.014785 0.000000 FY_A3= -0.009805 0.000000 FZ_A3= -0.004792 0.000000
+ FORCES: EQUATION A3 FOR ATOM TYPE 2
+ FX_A3= 0.014785 0.000000 FY_A3= 0.009805 0.000000 FZ_A3= 0.004791 0.000000
+
+ el.-nucl. inter. diff. m.t. 342.3535958165
+
+ Madelung term for atom type: -6.5907058602
+
+ el.-nucl. inter. diff. m.t. 342.3535957252
+
+ Madelung term for atom type: -6.5907058968
+
+
+ ----> total energy= -580.0715377166 htr
+
+ ***** TOTAL FORCES ON ATOMS *****
+
+ TOTAL FORCE FOR ATOM TYPE= 1 X= 1.292 Y= 1.292 Z= 1.292
+ FX_TOT=-0.014785 FY_TOT=-0.009805 FZ_TOT=-0.004792
+ TOTAL FORCE FOR ATOM TYPE= 2 X= -1.369 Y= -1.344 Z= -1.318
+ FX_TOT= 0.014785 FY_TOT= 0.009805 FZ_TOT= 0.004791
+eps_force= 0.00001max= 0.00088
+
+
+ ---->(tkb*entropy) TS= 0.0000002564 htr
+
+
+ ----> free energy= -580.0715379731 htr
+
+
+ extrapolation for T->0
+ ----> total electron energy= -580.0715378449 htr
+ wrtdop title:alpha Si ordered*
+ wrtdop title:alpha Si ordered*
+ <vi|w|Fm> for it 2 -0.832596
+ <vi|w|Fm> for it 3 3.016088
+
+----> distance of charge densities for spin 1 it= 4: 0.494250 me/bohr**3
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.693403
+ mt charge= 12.153298 12.153298
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.693403
+ mt charge= 12.153298 12.153298
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+ ******* it= 4 is completed********
+
+
+
+ it= 5
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.693403
+ mt charge= 12.153298 12.153298
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.693403
+ mt charge= 12.153298 12.153298
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+ p o t e n t i a l g e n e r a t o r
+
+
+ multipole moments for atom type= 1
+
+ l m original plane wave
+ 0 0 -0.52094E+00 0.00000E+00 0.77999E+00 -0.14275E-14
+ 1 0 0.16592E-02 0.00000E+00 0.14052E-02 -0.61336E-15
+ 1 1 -0.49047E-02 0.31329E-02 -0.40428E-02 0.25896E-02
+ 1 -1 0.49047E-02 0.31329E-02 0.40428E-02 0.25896E-02
+ 1 1 -0.49047E-02 0.31329E-02 -0.40428E-02 0.25896E-02
+ 1 -1 0.49047E-02 0.31329E-02 0.40428E-02 0.25896E-02
+ 2 0 0.53016E-03 0.00000E+00 0.50686E-03 0.27919E-16
+ 2 1 0.12479E-01 -0.18893E-01 0.11880E-01 -0.17959E-01
+ 2 -1 -0.12479E-01 -0.18893E-01 -0.11880E-01 -0.17959E-01
+ 2 2 -0.29473E-03 0.59309E-02 -0.28185E-03 0.56977E-02
+ 2 -2 -0.29473E-03 -0.59309E-02 -0.28185E-03 -0.56977E-02
+ 2 1 0.12479E-01 -0.18893E-01 0.11880E-01 -0.17959E-01
+ 2 -1 -0.12479E-01 -0.18893E-01 -0.11880E-01 -0.17959E-01
+ 2 2 -0.29473E-03 0.59309E-02 -0.28185E-03 0.56977E-02
+ 2 -2 -0.29473E-03 -0.59309E-02 -0.28185E-03 -0.56977E-02
+ 3 0 -0.86165E-02 0.00000E+00 -0.83655E-02 -0.10610E-14
+ 3 1 -0.10888E-01 0.73052E-02 -0.10504E-01 0.70538E-02
+ 3 -1 0.10888E-01 0.73052E-02 0.10504E-01 0.70538E-02
+ 3 2 -0.56184E-05 0.47206E+00 -0.48122E-05 0.46486E+00
+ 3 -2 -0.56184E-05 -0.47206E+00 -0.48122E-05 -0.46486E+00
+ 3 3 0.14038E-01 0.93997E-02 0.13546E-01 0.90796E-02
+ 3 -3 -0.14038E-01 0.93997E-02 -0.13546E-01 0.90796E-02
+ 3 1 -0.10888E-01 0.73052E-02 -0.10504E-01 0.70538E-02
+ 3 -1 0.10888E-01 0.73052E-02 0.10504E-01 0.70538E-02
+ 3 2 -0.56184E-05 0.47206E+00 -0.48122E-05 0.46486E+00
+ 3 -2 -0.56184E-05 -0.47206E+00 -0.48122E-05 -0.46486E+00
+ 3 3 0.14038E-01 0.93997E-02 0.13546E-01 0.90796E-02
+ 3 -3 -0.14038E-01 0.93997E-02 -0.13546E-01 0.90796E-02
+ 4 0 -0.27605E+00 0.00000E+00 -0.27201E+00 0.68735E-15
+ 4 1 0.31003E-03 -0.32197E-03 0.37489E-03 -0.42742E-03
+ 4 -1 -0.31003E-03 -0.32197E-03 -0.37489E-03 -0.42742E-03
+ 4 2 -0.31969E-03 -0.10524E-02 -0.31055E-03 -0.11105E-02
+ 4 -2 -0.31969E-03 0.10524E-02 -0.31055E-03 0.11105E-02
+ 4 3 0.73937E-03 0.80580E-03 0.91549E-03 0.10874E-02
+ 4 -3 -0.73937E-03 0.80580E-03 -0.91549E-03 0.10874E-02
+ 4 4 -0.16444E+00 -0.86985E-05 -0.16204E+00 -0.81953E-05
+ 4 -4 -0.16444E+00 0.86985E-05 -0.16204E+00 0.81953E-05
+ 4 1 0.31003E-03 -0.32197E-03 0.37489E-03 -0.42742E-03
+ 4 -1 -0.31003E-03 -0.32197E-03 -0.37489E-03 -0.42742E-03
+ 4 2 -0.31969E-03 -0.10524E-02 -0.31055E-03 -0.11105E-02
+ 4 -2 -0.31969E-03 0.10524E-02 -0.31055E-03 0.11105E-02
+ 4 3 0.73937E-03 0.80580E-03 0.91549E-03 0.10874E-02
+ 4 -3 -0.73937E-03 0.80580E-03 -0.91549E-03 0.10874E-02
+ 4 4 -0.16444E+00 -0.86985E-05 -0.16204E+00 -0.81953E-05
+ 4 -4 -0.16444E+00 0.86985E-05 -0.16204E+00 0.81953E-05
+ 5 0 0.54092E-02 0.00000E+00 0.53504E-02 -0.63536E-15
+ 5 1 0.45533E-02 -0.28296E-02 0.43975E-02 -0.27286E-02
+ 5 -1 -0.45533E-02 -0.28296E-02 -0.43975E-02 -0.27286E-02
+ 5 2 0.79888E-05 0.63211E-03 0.78573E-05 0.61850E-03
+ 5 -2 0.79888E-05 -0.63211E-03 0.78573E-05 -0.61850E-03
+ 5 3 0.18242E-01 0.12072E-01 0.17915E-01 0.11854E-01
+ 5 -3 -0.18242E-01 0.12072E-01 -0.17915E-01 0.11854E-01
+ 5 4 -0.48014E-02 -0.49669E-03 -0.46892E-02 -0.48590E-03
+ 5 -4 -0.48014E-02 0.49669E-03 -0.46892E-02 0.48590E-03
+ 5 5 -0.37408E-02 0.26302E-02 -0.37454E-02 0.26308E-02
+ 5 -5 0.37408E-02 0.26302E-02 0.37454E-02 0.26308E-02
+ 5 1 0.45533E-02 -0.28296E-02 0.43975E-02 -0.27286E-02
+ 5 -1 -0.45533E-02 -0.28296E-02 -0.43975E-02 -0.27286E-02
+ 5 2 0.79888E-05 0.63211E-03 0.78573E-05 0.61850E-03
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+ 8 6 0.34201E-03 -0.14973E-02 0.34633E-03 -0.15505E-02
+ 8 -6 0.34201E-03 0.14973E-02 0.34633E-03 0.15505E-02
+ 8 7 -0.34371E-02 -0.50869E-02 -0.39116E-02 -0.58042E-02
+ 8 -7 0.34371E-02 -0.50869E-02 0.39116E-02 -0.58042E-02
+ 8 8 0.30518E-01 -0.12765E-05 0.32937E-01 -0.19997E-05
+ 8 -8 0.30518E-01 0.12765E-05 0.32937E-01 0.19997E-05
+ 8 1 0.65024E-03 -0.10322E-02 0.58687E-03 -0.92967E-03
+ 8 -1 -0.65024E-03 -0.10322E-02 -0.58687E-03 -0.92967E-03
+ 8 2 0.10673E-03 0.32072E-02 0.11702E-03 0.35439E-02
+ 8 -2 0.10673E-03 -0.32072E-02 0.11702E-03 -0.35439E-02
+ 8 3 -0.84932E-03 -0.11797E-02 -0.10902E-02 -0.15466E-02
+ 8 -3 0.84932E-03 -0.11797E-02 0.10902E-02 -0.15466E-02
+ 8 4 0.19816E-01 0.91993E-05 0.21412E-01 0.92627E-05
+ 8 -4 0.19816E-01 -0.91993E-05 0.21412E-01 -0.92627E-05
+ 8 5 -0.58693E-02 0.88049E-02 -0.63231E-02 0.94798E-02
+ 8 -5 0.58693E-02 0.88049E-02 0.63231E-02 0.94798E-02
+ 8 6 0.34201E-03 -0.14973E-02 0.34633E-03 -0.15505E-02
+ 8 -6 0.34201E-03 0.14973E-02 0.34633E-03 0.15505E-02
+ 8 7 -0.34371E-02 -0.50869E-02 -0.39116E-02 -0.58042E-02
+ 8 -7 0.34371E-02 -0.50869E-02 0.39116E-02 -0.58042E-02
+ 8 8 0.30518E-01 -0.12765E-05 0.32937E-01 -0.19997E-05
+ 8 -8 0.30518E-01 0.12765E-05 0.32937E-01 0.19997E-05
+
+ integral of pseudo charge density inside the slab= 0.000000 0.000000
+
+ coulomb potential in the interstitial region:
+
+ density-coulomb potential integrals
+
+
+ interstitial : 0.7783586129
+
+ muffin tin spheres : -845.1488411018
+
+ total density-coulomb potenti -844.3704824889
+ wrtdop title:alpha Si ordered*
+
+ interstitial potential average (vbar) = -0.027937
+
+ 999idsprs in starting of nmtxad= 0
+
+ density-effective potential integrals for spin 1
+
+
+ interstitial : -0.4741468970
+
+ muffin tin spheres : -897.8044216648
+
+ total density-effective poten -898.2785685618
+
+ charge density-energy density integrals
+
+
+ interstitial : -0.9773223873
+
+ muffin tin spheres : -40.7655928656
+
+ total charge density-energy d -41.7429152529
+ vgen: pottot deleted
+ wrtdop title:alpha Si ordered*
+ IT= 5 ISEC1= 99 standard diagonalization
+ Atom 1 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1337
+ Atom 1 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0503
+ Atom 1 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2442
+ Atom 1 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4120
+ Atom 2 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1337
+ Atom 2 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0503
+ Atom 2 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2442
+ Atom 2 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4120
+
+
+ wavefunction parameters for atom type 1:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13375 4.7803610E-01 -2.4461529E-01 2 -3.1230597E-01 -7.4529258E-01 2 1.0765011E-01 4.3267158E-01
+ 1 0.05031 -5.5351152E-01 9.9379538E-02 1 2.6597841E-01 7.3395731E-01 2 7.9510206E-02 4.3268664E-01
+ 2 0.24418 6.4443395E-01 1.6351945E-01 0 -2.3286342E-01 -7.3050440E-01 1 6.5156626E-02 4.3268414E-01
+ 3 0.41195 8.3801303E-01 7.5548733E-01 0 -1.2157897E-01 -6.2592117E-01 1 1.3120597E-02 4.3267873E-01
+ 4 0.41195 9.7736968E-01 1.4627053E+00 0 -8.2130731E-02 -5.6560098E-01 1 4.9163969E-03 4.3266820E-01
+ 5 0.41195 1.0889926E+00 2.2154003E+00 0 -6.1660146E-02 -5.2273762E-01 1 2.3794631E-03 4.3265549E-01
+ 6 0.41195 1.1859764E+00 3.0206359E+00 0 -4.8924845E-02 -4.8940647E-01 1 1.3189484E-03 4.3264038E-01
+ 7 0.41195 1.2734336E+00 3.8786754E+00 0 -4.0219706E-02 -4.6223220E-01 1 7.9807449E-04 4.3262283E-01
+ 8 0.41195 1.3539875E+00 4.7881125E+00 0 -3.3904672E-02 -4.3940005E-01 1 5.1412845E-04 4.3260278E-01
+
+
+ wavefunction parameters for atom type 2:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13375 4.7803610E-01 -2.4461529E-01 2 -3.1230597E-01 -7.4529258E-01 2 1.0765011E-01 4.3267158E-01
+ 1 0.05031 -5.5351152E-01 9.9379547E-02 1 2.6597841E-01 7.3395731E-01 2 7.9510208E-02 4.3268664E-01
+ 2 0.24418 6.4443395E-01 1.6351944E-01 0 -2.3286342E-01 -7.3050440E-01 1 6.5156628E-02 4.3268414E-01
+ 3 0.41195 8.3801302E-01 7.5548732E-01 0 -1.2157897E-01 -6.2592117E-01 1 1.3120598E-02 4.3267873E-01
+ 4 0.41195 9.7736968E-01 1.4627053E+00 0 -8.2130731E-02 -5.6560098E-01 1 4.9163970E-03 4.3266820E-01
+ 5 0.41195 1.0889926E+00 2.2154003E+00 0 -6.1660146E-02 -5.2273762E-01 1 2.3794631E-03 4.3265549E-01
+ 6 0.41195 1.1859764E+00 3.0206358E+00 0 -4.8924845E-02 -4.8940647E-01 1 1.3189484E-03 4.3264038E-01
+ 7 0.41195 1.2734336E+00 3.8786754E+00 0 -4.0219706E-02 -4.6223220E-01 1 7.9807450E-04 4.3262283E-01
+ 8 0.41195 1.3539875E+00 4.7881124E+00 0 -3.3904672E-02 -4.3940005E-01 1 5.1412845E-04 4.3260278E-01
+
+
+ k=( 0.444444 0.444444 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152950 -0.031052 0.159672 0.164239 0.258807
+ 0.324777 0.330073 0.487632
+
+
+ k=( 0.333333 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155484 -0.016374 0.134718 0.147480 0.282972
+ 0.327243 0.355651 0.457002
+
+
+ k=( 0.222222 0.444444 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149287 -0.001230 0.095837 0.127170 0.263743
+ 0.363256 0.395919 0.410948
+
+
+ k=( 0.111111 0.444444 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133565 -0.013249 0.094510 0.110768 0.240159
+ 0.284700 0.479508 0.481483
+
+
+ k=( 0.000000 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108722 -0.046134 0.102585 0.107885 0.228096
+ 0.244532 0.544751 0.545558
+
+
+ k=( -0.111111 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085252 -0.069572 0.085974 0.103894 0.233603
+ 0.270682 0.542913 0.551865
+
+
+ k=( 0.222222 0.555556 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107430 -0.042538 0.061736 0.114496 0.246436
+ 0.343154 0.468756 0.471959
+
+
+ k=( 0.333333 0.555556 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.127895 -0.032542 0.076922 0.132523 0.268875
+ 0.387075 0.397981 0.435030
+
+
+ k=( 0.555556 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143236 -0.035535 0.125471 0.152213 0.283052
+ 0.327983 0.346739 0.501233
+
+
+ k=( 0.444444 0.333333 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155526 -0.016183 0.132793 0.149272 0.283450
+ 0.328225 0.353946 0.455906
+
+
+ k=( 0.333333 0.333333 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164825 0.000153 0.121597 0.167320 0.290421
+ 0.337125 0.339446 0.476652
+
+
+ k=( 0.222222 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164319 0.017980 0.096663 0.147163 0.304195
+ 0.336467 0.384492 0.403405
+
+
+ k=( 0.111111 0.333333 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153467 0.012981 0.095212 0.119294 0.273433
+ 0.310919 0.402980 0.466765
+
+
+ k=( 0.000000 0.333333 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132582 -0.016006 0.090875 0.116282 0.245369
+ 0.279354 0.480243 0.483977
+
+
+ k=( -0.111111 0.333333 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103828 -0.048162 0.083972 0.094546 0.265778
+ 0.280088 0.470878 0.536222
+
+
+ k=( -0.222222 0.333333 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.089672 -0.058985 0.061536 0.092881 0.277185
+ 0.343862 0.449253 0.458303
+
+
+ k=( 0.666667 0.333333 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114025 -0.035575 0.057532 0.109879 0.295110
+ 0.369760 0.432048 0.447942
+
+
+ k=( 0.555556 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137802 -0.025440 0.090947 0.133072 0.309128
+ 0.319268 0.403060 0.446875
+
+
+ k=( 0.444444 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149346 -0.000738 0.094024 0.128460 0.265025
+ 0.361940 0.395927 0.409679
+
+
+ k=( 0.333333 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164327 0.018193 0.095859 0.147846 0.304545
+ 0.337298 0.383849 0.401455
+
+
+ k=( 0.222222 0.222222 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169123 0.027177 0.085451 0.166674 0.303890
+ 0.364967 0.375022 0.419233
+
+
+ k=( 0.111111 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163307 0.012147 0.101159 0.146990 0.311071
+ 0.336187 0.378198 0.407570
+
+
+ k=( 0.000000 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147187 -0.008789 0.095173 0.133287 0.270756
+ 0.356217 0.397841 0.412503
+
+
+ k=( -0.111111 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122114 -0.030445 0.069422 0.113493 0.291171
+ 0.346825 0.390512 0.479377
+
+
+ k=( -0.222222 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093085 -0.054668 0.059468 0.085798 0.343890
+ 0.355463 0.374865 0.436432
+
+
+ k=( 0.666667 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097204 -0.048442 0.061732 0.081156 0.346240
+ 0.350209 0.373589 0.440765
+
+
+ k=( 0.555556 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125608 -0.021826 0.070949 0.106171 0.286507
+ 0.351823 0.385506 0.480911
+
+
+ k=( 0.444444 0.111111 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133596 -0.013056 0.093218 0.111819 0.241271
+ 0.283688 0.478605 0.481151
+
+
+ k=( 0.333333 0.111111 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153443 0.012798 0.095452 0.119273 0.273607
+ 0.310643 0.403026 0.466581
+
+
+ k=( 0.222222 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163279 0.011837 0.102069 0.146369 0.310664
+ 0.335433 0.378813 0.409314
+
+
+ k=( 0.111111 0.111111 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162701 -0.008362 0.129060 0.164965 0.292935
+ 0.338758 0.349115 0.472928
+
+
+ k=( 0.000000 0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152154 -0.026196 0.133712 0.154827 0.288042
+ 0.333341 0.356006 0.450180
+
+
+ k=( -0.111111 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133004 -0.037076 0.090056 0.141642 0.310799
+ 0.328858 0.400659 0.440924
+
+
+ k=( -0.222222 0.111111 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107800 -0.047267 0.056618 0.116765 0.300866
+ 0.373698 0.424770 0.444692
+
+
+ k=( 0.666667 0.111111 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083309 -0.066514 0.057637 0.097940 0.283132
+ 0.338014 0.447475 0.459206
+
+
+ k=( 0.555556 0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105622 -0.044954 0.084909 0.091772 0.267676
+ 0.278730 0.465400 0.535709
+
+
+ k=( 0.444444 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108577 -0.046433 0.103541 0.107164 0.228532
+ 0.243999 0.544880 0.545394
+
+
+ k=( 0.333333 0.000000 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132445 -0.016605 0.092335 0.115500 0.244348
+ 0.280100 0.480171 0.485289
+
+
+ k=( 0.222222 0.000000 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147080 -0.009418 0.096832 0.132347 0.269389
+ 0.357300 0.397626 0.414200
+
+
+ k=( 0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152094 -0.026420 0.134992 0.153764 0.287565
+ 0.331776 0.358217 0.451302
+
+
+ k=( 0.000000 0.000000 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148320 -0.042308 0.160420 0.169469 0.262375
+ 0.326606 0.337355 0.491812
+
+
+ k=( -0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137644 -0.047905 0.125968 0.158622 0.287289
+ 0.332561 0.348936 0.505710
+
+
+ k=( 0.222222 0.000000 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122173 -0.044835 0.078165 0.137988 0.274896
+ 0.389219 0.399832 0.428676
+
+
+ k=( 0.333333 0.000000 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102346 -0.050931 0.060090 0.119416 0.252356
+ 0.337441 0.468860 0.474468
+
+
+ k=( 0.555556 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.078140 -0.077030 0.081517 0.108540 0.239589
+ 0.264912 0.538820 0.551675
+
+
+ k=( 0.444444 -0.111111 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083768 -0.071244 0.085201 0.104864 0.234819
+ 0.269452 0.542011 0.551980
+
+
+ k=( 0.333333 -0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103275 -0.049158 0.084467 0.094629 0.265983
+ 0.279705 0.472007 0.536359
+
+
+ k=( 0.222222 -0.111111 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.121807 -0.031333 0.070201 0.113487 0.289706
+ 0.348129 0.391577 0.479554
+
+
+ k=( 0.111111 -0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132838 -0.037455 0.090014 0.142031 0.310051
+ 0.329525 0.400463 0.442083
+
+
+ k=( 0.000000 -0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137586 -0.047971 0.124786 0.159983 0.287747
+ 0.334118 0.346464 0.505569
+
+
+ k=( 0.111111 0.111111 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137823 -0.047710 0.130757 0.153171 0.286086
+ 0.330479 0.353647 0.506321
+
+
+ k=( 0.222222 0.111111 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133523 -0.036492 0.095630 0.135050 0.314160
+ 0.321234 0.407662 0.441488
+
+
+ k=( 0.333333 0.111111 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122918 -0.029033 0.072936 0.108837 0.290876
+ 0.348009 0.386600 0.484062
+
+
+ k=( 0.444444 0.111111 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104837 -0.046407 0.085062 0.092481 0.267096
+ 0.279056 0.467747 0.536113
+
+
+ k=( 0.555556 0.222222 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107165 -0.042810 0.060611 0.115588 0.247716
+ 0.341906 0.467153 0.472140
+
+
+ k=( 0.333333 -0.222222 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088479 -0.060498 0.060816 0.093932 0.278401
+ 0.342609 0.448475 0.458963
+
+
+ k=( 0.222222 -0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092019 -0.056205 0.059276 0.086518 0.344488
+ 0.355230 0.375310 0.435578
+
+
+ k=( 0.111111 -0.222222 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107427 -0.047802 0.056119 0.117418 0.302343
+ 0.371955 0.424330 0.444790
+
+
+ k=( 0.000000 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122085 -0.044801 0.076952 0.139054 0.276354
+ 0.388686 0.397853 0.428415
+
+
+ k=( 0.111111 0.222222 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133518 -0.036357 0.094234 0.136415 0.313925
+ 0.322662 0.405964 0.440484
+
+
+ k=( 0.222222 0.222222 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138834 -0.021325 0.074420 0.147688 0.285031
+ 0.388520 0.391284 0.464314
+
+
+ k=( 0.333333 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136129 -0.012230 0.063136 0.127827 0.315773
+ 0.353517 0.384475 0.458065
+
+
+ k=( 0.444444 0.222222 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125075 -0.023106 0.069637 0.108611 0.285961
+ 0.351798 0.388171 0.478163
+
+
+ k=( 0.555556 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.127776 -0.032575 0.075530 0.133889 0.270198
+ 0.386166 0.396483 0.434713
+
+
+ k=( 0.333333 0.666667 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113712 -0.036096 0.056917 0.110721 0.296494
+ 0.368125 0.431250 0.448411
+
+
+ k=( 0.222222 0.666667 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096487 -0.049567 0.061190 0.082153 0.345162
+ 0.351910 0.373838 0.439858
+
+
+ k=( 0.111111 0.666667 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.081750 -0.068208 0.056890 0.098780 0.284432
+ 0.336797 0.447555 0.458936
+
+
+ k=( 0.000000 0.333333 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102268 -0.050804 0.058902 0.120257 0.253749
+ 0.336261 0.467770 0.474021
+
+
+ k=( 0.111111 0.333333 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122945 -0.028718 0.071413 0.110047 0.292112
+ 0.346706 0.386781 0.482628
+
+
+ k=( 0.222222 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136148 -0.012140 0.063067 0.127798 0.315892
+ 0.353140 0.384787 0.458315
+
+
+ k=( 0.333333 0.333333 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140825 -0.014147 0.068780 0.148550 0.285236
+ 0.382867 0.384369 0.470353
+
+
+ k=( 0.444444 0.333333 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137485 -0.025930 0.088020 0.136743 0.307081
+ 0.323504 0.399221 0.447050
+
+
+ k=( 0.444444 0.555556 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143182 -0.035595 0.123850 0.154068 0.283494
+ 0.328810 0.344969 0.501162
+
+
+ k=( 0.333333 0.555556 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137676 -0.025764 0.090787 0.133552 0.307970
+ 0.320360 0.402926 0.447969
+
+
+ k=( 0.222222 0.555556 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125410 -0.022494 0.071641 0.106088 0.285081
+ 0.353314 0.386443 0.481028
+
+
+ k=( 0.111111 0.555556 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105374 -0.045386 0.084308 0.092604 0.266828
+ 0.279525 0.466517 0.535740
+
+
+ k=( 0.000000 0.555556 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079125 -0.075944 0.080562 0.109276 0.240910
+ 0.263741 0.537852 0.551502
+
+
+ k=( 0.111111 0.444444 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104982 -0.046111 0.084450 0.092890 0.266561
+ 0.279671 0.467692 0.535922
+
+
+ k=( 0.222222 0.444444 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125144 -0.023131 0.070962 0.107324 0.284827
+ 0.353289 0.387781 0.479616
+
+
+ k=( 0.333333 0.444444 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137518 -0.026010 0.089318 0.135384 0.307038
+ 0.322409 0.400973 0.448066
+
+
+ k=( 0.444444 0.444444 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143129 -0.035655 0.122460 0.155669 0.283959
+ 0.330182 0.342641 0.501126
+
+
+ k=( 0.444444 0.444444 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155570 -0.015980 0.131235 0.150665 0.283939
+ 0.329561 0.351875 0.454845
+
+
+ k=( 0.333333 0.444444 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164928 0.000464 0.122750 0.165525 0.290063
+ 0.335869 0.341711 0.476029
+
+
+ k=( 0.222222 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164477 0.018660 0.097576 0.145322 0.305002
+ 0.334628 0.384592 0.404981
+
+
+ k=( 0.111111 0.444444 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153690 0.014232 0.094869 0.118329 0.273805
+ 0.310922 0.401630 0.466994
+
+
+ k=( 0.000000 0.444444 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132884 -0.014952 0.089882 0.116344 0.245583
+ 0.279369 0.479323 0.482732
+
+
+ k=( -0.111111 0.444444 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104224 -0.047458 0.083857 0.094267 0.266040
+ 0.279927 0.469767 0.536199
+
+
+ k=( -0.222222 0.444444 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.089624 -0.059056 0.061567 0.092880 0.277179
+ 0.343840 0.449639 0.458003
+
+
+ k=( 0.666667 0.444444 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113904 -0.035726 0.057000 0.110533 0.295008
+ 0.370683 0.432502 0.446978
+
+
+ k=( 0.555556 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137774 -0.025343 0.089555 0.134492 0.309023
+ 0.320547 0.401207 0.445955
+
+
+ k=( 0.444444 0.333333 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165029 0.000760 0.124100 0.163527 0.289740
+ 0.335617 0.342955 0.475771
+
+
+ k=( 0.333333 0.333333 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179648 0.017765 0.165797 0.170385 0.265990
+ 0.329695 0.334874 0.490770
+
+
+ k=( 0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183826 0.039728 0.149386 0.151222 0.287692
+ 0.330861 0.365114 0.405182
+
+
+ k=( 0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177044 0.049928 0.123207 0.130663 0.258783
+ 0.325015 0.404911 0.417374
+
+
+ k=( 0.000000 0.333333 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159497 0.022770 0.116297 0.122098 0.233581
+ 0.280682 0.469871 0.470076
+
+
+ k=( -0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132685 -0.016262 0.097401 0.110593 0.239584
+ 0.284492 0.481268 0.486108
+
+
+ k=( -0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105169 -0.047026 0.064329 0.114309 0.246208
+ 0.343125 0.472854 0.474087
+
+
+ k=( 0.666667 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113446 -0.035796 0.048893 0.126850 0.260559
+ 0.422508 0.445422 0.458987
+
+
+ k=( 0.555556 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141464 -0.012578 0.070274 0.145675 0.282496
+ 0.384505 0.387111 0.469815
+
+
+ k=( 0.444444 0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164643 0.019533 0.097793 0.144055 0.306303
+ 0.333495 0.383991 0.404668
+
+
+ k=( 0.333333 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183871 0.040107 0.147435 0.152691 0.288087
+ 0.332062 0.363578 0.403908
+
+
+ k=( 0.222222 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192587 0.061518 0.130412 0.182905 0.301914
+ 0.332044 0.343658 0.429138
+
+
+ k=( 0.111111 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190128 0.068791 0.120967 0.162500 0.293516
+ 0.343799 0.367339 0.389166
+
+
+ k=( 0.000000 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176547 0.045377 0.121418 0.136967 0.261799
+ 0.321203 0.406959 0.419482
+
+
+ k=( -0.111111 0.222222 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152806 0.009604 0.095180 0.122916 0.272324
+ 0.310776 0.406845 0.466696
+
+
+ k=( -0.222222 0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123134 -0.028753 0.074029 0.108229 0.284299
+ 0.353891 0.390159 0.483087
+
+
+ k=( 0.666667 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111750 -0.040638 0.059856 0.110432 0.294767
+ 0.375115 0.428098 0.446896
+
+
+ k=( 0.555556 0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137135 -0.008921 0.063040 0.125231 0.313061
+ 0.354467 0.384745 0.458989
+
+
+ k=( 0.444444 0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153887 0.015293 0.094923 0.117178 0.274375
+ 0.310655 0.400317 0.467103
+
+
+ k=( 0.333333 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177088 0.050504 0.121240 0.131948 0.259567
+ 0.324465 0.404558 0.416452
+
+
+ k=( 0.222222 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190122 0.068654 0.121094 0.162571 0.293559
+ 0.343869 0.367129 0.388972
+
+
+ k=( 0.111111 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192032 0.055127 0.136924 0.181341 0.305022
+ 0.338862 0.343540 0.424970
+
+
+ k=( 0.000000 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182724 0.032073 0.148931 0.158302 0.292839
+ 0.335707 0.366138 0.398288
+
+
+ k=( -0.111111 0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162824 0.010370 0.098115 0.152585 0.308173
+ 0.341778 0.378199 0.403189
+
+
+ k=( -0.222222 0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134635 -0.016634 0.062695 0.131756 0.319426
+ 0.352099 0.384352 0.457828
+
+
+ k=( -0.333333 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110061 -0.043199 0.056729 0.114517 0.301508
+ 0.367175 0.425735 0.447361
+
+
+ k=( 0.555556 0.111111 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124332 -0.025074 0.070483 0.108512 0.291279
+ 0.347407 0.385008 0.481928
+
+
+ k=( 0.444444 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133049 -0.014515 0.090364 0.115619 0.244768
+ 0.280150 0.478280 0.482867
+
+
+ k=( 0.333333 0.000000 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159472 0.022543 0.117350 0.121336 0.233724
+ 0.280432 0.469717 0.470069
+
+
+ k=( 0.222222 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176478 0.044509 0.123311 0.136171 0.261172
+ 0.321369 0.406988 0.420661
+
+
+ k=( 0.111111 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182669 0.031643 0.149785 0.158065 0.292480
+ 0.334041 0.367980 0.399541
+
+
+ k=( 0.000000 0.000000 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177813 0.008899 0.166988 0.176069 0.269863
+ 0.331528 0.341936 0.491641
+
+
+ k=( -0.111111 0.000000 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162374 -0.009246 0.125121 0.170820 0.293760
+ 0.338042 0.346995 0.473019
+
+
+ k=( -0.222222 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137816 -0.023505 0.071925 0.152082 0.288692
+ 0.384439 0.389278 0.464912
+
+
+ k=( -0.333333 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108960 -0.043778 0.046922 0.132538 0.266837
+ 0.415620 0.439160 0.463643
+
+
+ k=( 0.555556 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104145 -0.047621 0.058346 0.119548 0.252510
+ 0.337383 0.465878 0.473468
+
+
+ k=( 0.444444 -0.111111 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104073 -0.047758 0.084351 0.093974 0.266537
+ 0.279349 0.469827 0.536393
+
+
+ k=( 0.333333 -0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132414 -0.017101 0.097082 0.111586 0.240491
+ 0.283443 0.481449 0.486843
+
+
+ k=( 0.222222 -0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152557 0.008296 0.095647 0.123839 0.272145
+ 0.310492 0.408161 0.466610
+
+
+ k=( 0.111111 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162631 0.009430 0.098180 0.153657 0.307082
+ 0.342608 0.378778 0.403551
+
+
+ k=( 0.000000 -0.111111 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162261 -0.009570 0.124165 0.172405 0.294124
+ 0.338202 0.345835 0.474054
+
+
+ k=( -0.111111 -0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.151931 -0.027020 0.140767 0.148455 0.286238
+ 0.328883 0.362934 0.454856
+
+
+ k=( -0.222222 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133059 -0.037519 0.095071 0.136563 0.310575
+ 0.324510 0.406856 0.445391
+
+
+ k=( -0.333333 -0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108247 -0.046880 0.058709 0.114414 0.301264
+ 0.370447 0.422700 0.447853
+
+
+ k=( 0.555556 -0.111111 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083053 -0.066829 0.057709 0.097946 0.283113
+ 0.337965 0.448253 0.458652
+
+
+ k=( 0.444444 -0.222222 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088336 -0.060700 0.060895 0.093930 0.278385
+ 0.342552 0.449401 0.458264
+
+
+ k=( 0.333333 -0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104028 -0.048920 0.064068 0.115336 0.247412
+ 0.341898 0.472686 0.474847
+
+
+ k=( 0.222222 -0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122350 -0.030631 0.073811 0.109694 0.285282
+ 0.352701 0.391265 0.482784
+
+
+ k=( 0.111111 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134092 -0.018248 0.062821 0.132879 0.320971
+ 0.351571 0.384074 0.457440
+
+
+ k=( 0.000000 -0.222222 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137465 -0.024285 0.071309 0.153300 0.290170
+ 0.383165 0.388316 0.465561
+
+
+ k=( -0.111111 -0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132889 -0.037764 0.093661 0.138287 0.309832
+ 0.326365 0.404973 0.445534
+
+
+ k=( -0.222222 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122491 -0.044829 0.082321 0.134005 0.271142
+ 0.391252 0.404153 0.430281
+
+
+ k=( 0.333333 0.222222 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109328 -0.045338 0.060701 0.111899 0.297391
+ 0.374989 0.423594 0.448308
+
+
+ k=( 0.444444 0.222222 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095488 -0.051178 0.061135 0.082902 0.346922
+ 0.350283 0.374461 0.439193
+
+
+ k=( 0.444444 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113455 -0.036430 0.055904 0.112007 0.296255
+ 0.369954 0.432086 0.446777
+
+
+ k=( 0.333333 0.666667 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112573 -0.037457 0.048553 0.128032 0.261835
+ 0.420826 0.444050 0.459805
+
+
+ k=( 0.222222 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110485 -0.043020 0.059656 0.111843 0.295970
+ 0.375944 0.426366 0.446413
+
+
+ k=( 0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108732 -0.045602 0.056656 0.115731 0.302811
+ 0.367889 0.424304 0.446580
+
+
+ k=( 0.000000 -0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107993 -0.045391 0.046609 0.133464 0.268249
+ 0.414240 0.437785 0.465559
+
+
+ k=( -0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107790 -0.047463 0.057631 0.115674 0.302698
+ 0.369545 0.422786 0.446805
+
+
+ k=( 0.222222 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109242 -0.045388 0.060107 0.112521 0.297337
+ 0.375848 0.424079 0.447174
+
+
+ k=( 0.333333 0.333333 0.666667): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111676 -0.039132 0.048281 0.129094 0.263212
+ 0.419043 0.442579 0.461154
+
+
+ k=( 0.444444 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113138 -0.036958 0.055378 0.112748 0.297728
+ 0.368215 0.431148 0.447466
+
+
+ k=( 0.444444 0.555556 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137615 -0.025587 0.088102 0.136326 0.307957
+ 0.322685 0.399323 0.446031
+
+
+ k=( 0.333333 0.555556 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141147 -0.013349 0.069469 0.147179 0.283803
+ 0.383439 0.386037 0.469870
+
+
+ k=( 0.222222 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136654 -0.010483 0.062972 0.126561 0.314417
+ 0.353746 0.384883 0.458761
+
+
+ k=( 0.111111 0.555556 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123660 -0.026733 0.070178 0.109902 0.292308
+ 0.346383 0.386002 0.481561
+
+
+ k=( 0.000000 0.555556 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103195 -0.049118 0.058027 0.120324 0.253826
+ 0.336224 0.466243 0.473576
+
+
+ k=( -0.111111 0.555556 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.081629 -0.068350 0.056916 0.098782 0.284425
+ 0.336779 0.447840 0.458735
+
+
+ k=( 0.222222 0.444444 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095629 -0.050925 0.060931 0.082970 0.345641
+ 0.351816 0.374277 0.439045
+
+
+ k=( 0.333333 0.444444 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113274 -0.036775 0.055862 0.112114 0.297867
+ 0.367308 0.430768 0.448133
+
+
+ k=( 0.555556 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.127665 -0.032590 0.074232 0.135114 0.271624
+ 0.385404 0.394676 0.434513
+
+
+ k=( 0.444444 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149414 -0.000191 0.092298 0.129580 0.266387
+ 0.360493 0.396365 0.408074
+
+
+ k=( 0.333333 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164498 0.019126 0.095883 0.146713 0.305735
+ 0.336240 0.383250 0.401200
+
+
+ k=( 0.222222 0.444444 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169396 0.028918 0.085148 0.165128 0.302480
+ 0.366557 0.374346 0.419777
+
+
+ k=( 0.111111 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163697 0.014262 0.100134 0.146055 0.310857
+ 0.335379 0.378735 0.406192
+
+
+ k=( 0.000000 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147724 -0.006597 0.093174 0.133496 0.270865
+ 0.356180 0.397479 0.410577
+
+
+ k=( -0.111111 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122837 -0.028499 0.068258 0.113342 0.291325
+ 0.346507 0.389778 0.478251
+
+
+ k=( -0.222222 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093968 -0.053381 0.059757 0.085069 0.343559
+ 0.355229 0.374562 0.437388
+
+
+ k=( 0.666667 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097127 -0.048587 0.061869 0.081102 0.347841
+ 0.348473 0.373680 0.440860
+
+
+ k=( 0.555556 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125558 -0.021733 0.069545 0.107463 0.287739
+ 0.350236 0.385908 0.479476
+
+
+ k=( 0.444444 0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164655 0.019786 0.096896 0.144769 0.306686
+ 0.334274 0.383301 0.402828
+
+
+ k=( 0.333333 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183917 0.040519 0.146047 0.153542 0.288474
+ 0.333541 0.361769 0.402668
+
+
+ k=( 0.222222 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192669 0.062232 0.131130 0.180920 0.301624
+ 0.333826 0.342664 0.428747
+
+
+ k=( 0.111111 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190249 0.070527 0.120492 0.160868 0.293936
+ 0.343304 0.366674 0.389448
+
+
+ k=( 0.000000 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176715 0.047188 0.119320 0.137086 0.262008
+ 0.321523 0.406193 0.417929
+
+
+ k=( -0.111111 0.333333 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153031 0.010786 0.094804 0.122067 0.272667
+ 0.310783 0.405549 0.466684
+
+
+ k=( -0.222222 0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123406 -0.028160 0.074773 0.106997 0.284523
+ 0.353888 0.388895 0.484451
+
+
+ k=( 0.666667 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111842 -0.040568 0.060459 0.109781 0.294824
+ 0.374207 0.427590 0.448150
+
+
+ k=( 0.555556 0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137124 -0.008977 0.063085 0.125247 0.313001
+ 0.354688 0.384546 0.458853
+
+
+ k=( 0.444444 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169666 0.030632 0.084975 0.163436 0.301253
+ 0.367982 0.373788 0.420282
+
+
+ k=( 0.333333 0.222222 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192749 0.062896 0.132087 0.178730 0.301418
+ 0.336144 0.341083 0.428470
+
+
+ k=( 0.222222 0.222222 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205577 0.086760 0.177374 0.182113 0.279242
+ 0.328275 0.332755 0.439142
+
+
+ k=( 0.111111 0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207117 0.108335 0.160870 0.168446 0.285566
+ 0.332664 0.359588 0.385894
+
+
+ k=( 0.000000 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197231 0.094787 0.142570 0.149687 0.254505
+ 0.336520 0.397453 0.398415
+
+
+ k=( -0.111111 0.222222 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176548 0.044808 0.129148 0.130452 0.258087
+ 0.323815 0.407391 0.421972
+
+
+ k=( -0.222222 0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147753 -0.007663 0.101835 0.126586 0.263337
+ 0.362440 0.397902 0.416770
+
+
+ k=( -0.333333 0.222222 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124967 -0.039741 0.081820 0.131879 0.268577
+ 0.390163 0.403650 0.433032
+
+
+ k=( 0.555556 0.222222 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140316 -0.016929 0.073755 0.145178 0.282367
+ 0.387151 0.391881 0.466630
+
+
+ k=( 0.444444 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164055 0.016064 0.100153 0.144331 0.310451
+ 0.333672 0.379884 0.406544
+
+
+ k=( 0.333333 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190365 0.072110 0.120351 0.159094 0.294468
+ 0.342791 0.365859 0.389587
+
+
+ k=( 0.222222 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207140 0.108944 0.161920 0.166597 0.285860
+ 0.333434 0.358456 0.385206
+
+
+ k=( 0.111111 0.111111 0.222222): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212754 0.122131 0.157449 0.196094 0.313033
+ 0.317362 0.323216 0.399420
+
+
+ k=( 0.000000 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206845 0.101283 0.165937 0.170962 0.287556
+ 0.334727 0.359243 0.384750
+
+
+ k=( -0.111111 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189764 0.064386 0.121126 0.167961 0.292170
+ 0.344091 0.370216 0.389081
+
+
+ k=( -0.222222 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163174 0.011774 0.099079 0.150644 0.304142
+ 0.338705 0.382940 0.408413
+
+
+ k=( -0.333333 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134787 -0.033234 0.092448 0.136848 0.307574
+ 0.325020 0.404251 0.448118
+
+
+ k=( 0.555556 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135499 -0.031548 0.093223 0.134467 0.312749
+ 0.320271 0.405234 0.442155
+
+
+ k=( 0.444444 0.000000 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148146 -0.005047 0.092839 0.132752 0.269617
+ 0.357319 0.396735 0.410420
+
+
+ k=( 0.333333 0.000000 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176814 0.048086 0.119191 0.136366 0.261599
+ 0.322034 0.405381 0.417629
+
+
+ k=( 0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197225 0.094415 0.143883 0.148839 0.254581
+ 0.336296 0.397518 0.398165
+
+
+ k=( 0.111111 0.000000 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206816 0.100525 0.165498 0.172499 0.287316
+ 0.333829 0.360263 0.385182
+
+
+ k=( 0.000000 0.000000 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.204961 0.078064 0.179547 0.188941 0.283796
+ 0.328660 0.337090 0.435364
+
+
+ k=( -0.111111 0.000000 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191780 0.053310 0.134064 0.187801 0.305379
+ 0.332575 0.347988 0.425739
+
+
+ k=( -0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168299 0.022490 0.085662 0.171665 0.307159
+ 0.361456 0.376890 0.417727
+
+
+ k=( -0.333333 0.000000 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138662 -0.020663 0.069754 0.152446 0.288766
+ 0.381451 0.387106 0.467716
+
+
+ k=( 0.555556 0.000000 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124419 -0.039795 0.074976 0.138449 0.275079
+ 0.386321 0.396075 0.431000
+
+
+ k=( 0.444444 -0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123242 -0.027479 0.067936 0.113147 0.290006
+ 0.347530 0.390115 0.477269
+
+
+ k=( 0.333333 -0.111111 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153007 0.010610 0.095013 0.122069 0.272833
+ 0.310515 0.405598 0.466493
+
+
+ k=( 0.222222 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176424 0.043627 0.129109 0.131749 0.258651
+ 0.322924 0.407833 0.422571
+
+
+ k=( 0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189635 0.062754 0.121665 0.169482 0.291871
+ 0.344093 0.371089 0.388960
+
+
+ k=( 0.000000 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191693 0.052621 0.133533 0.189586 0.305719
+ 0.330862 0.348940 0.426156
+
+
+ k=( -0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182516 0.030533 0.151538 0.157874 0.291369
+ 0.330382 0.372228 0.403457
+
+
+ k=( -0.222222 -0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162734 0.009340 0.101214 0.150315 0.306822
+ 0.338250 0.380802 0.410523
+
+
+ k=( -0.333333 -0.111111 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134603 -0.016770 0.062794 0.131806 0.319185
+ 0.352745 0.383882 0.457377
+
+
+ k=( -0.444444 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109530 -0.043797 0.054797 0.116898 0.300949
+ 0.370564 0.427650 0.444859
+
+
+ k=( 0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093810 -0.053648 0.059940 0.085020 0.344084
+ 0.354408 0.374796 0.437528
+
+
+ k=( 0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122901 -0.029466 0.075300 0.107255 0.285744
+ 0.352670 0.388780 0.485402
+
+
+ k=( 0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147282 -0.009351 0.102016 0.127678 0.264500
+ 0.361102 0.398347 0.417415
+
+
+ k=( 0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162789 0.009900 0.099361 0.152155 0.304748
+ 0.340105 0.381792 0.408100
+
+
+ k=( 0.000000 -0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168014 0.020851 0.085997 0.173058 0.308632
+ 0.359900 0.377773 0.417127
+
+
+ k=( -0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162569 0.008710 0.100402 0.151974 0.306128
+ 0.339848 0.380746 0.409159
+
+
+ k=( -0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.146811 -0.010997 0.102300 0.128577 0.265752
+ 0.359748 0.398985 0.417847
+
+
+ k=( -0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122122 -0.031314 0.075065 0.108683 0.286811
+ 0.351434 0.389899 0.485084
+
+
+ k=( -0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092814 -0.055111 0.059750 0.085728 0.344789
+ 0.354077 0.375256 0.436648
+
+
+ k=( 0.444444 0.666667 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096273 -0.049963 0.061534 0.082029 0.347425
+ 0.349262 0.374109 0.440103
+
+
+ k=( 0.333333 0.666667 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110663 -0.042900 0.060852 0.110572 0.296082
+ 0.374174 0.425373 0.448808
+
+
+ k=( -0.222222 0.333333 -0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123758 -0.042269 0.082033 0.133018 0.269807
+ 0.390582 0.404031 0.431693
+
+
+ k=( 0.111111 -0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133770 -0.035618 0.092363 0.138448 0.308286
+ 0.326633 0.403663 0.446920
+
+
+ k=( 0.000000 -0.333333 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137897 -0.022871 0.070240 0.153485 0.290206
+ 0.381632 0.387238 0.467088
+
+
+ k=( -0.111111 -0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134080 -0.018298 0.062856 0.132898 0.320869
+ 0.351823 0.383903 0.457264
+
+
+ k=( -0.222222 -0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.121843 -0.031887 0.074320 0.109890 0.286573
+ 0.351462 0.391120 0.483832
+
+
+ k=( -0.333333 -0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102856 -0.050807 0.063843 0.116244 0.248703
+ 0.340634 0.473556 0.474579
+
+
+ k=( -0.444444 -0.333333 0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087071 -0.062255 0.060225 0.094882 0.279676
+ 0.341243 0.448761 0.458806
+
+
+ k=( 0.444444 0.555556 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125291 -0.022376 0.068913 0.108667 0.287445
+ 0.350240 0.387230 0.478141
+
+
+ k=( 0.333333 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136624 -0.010629 0.063087 0.126606 0.314244
+ 0.354341 0.384368 0.458380
+
+
+ k=( 0.222222 0.555556 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139585 -0.019123 0.074048 0.146504 0.283635
+ 0.387577 0.391862 0.465369
+
+
+ k=( 0.111111 0.555556 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134524 -0.033875 0.093007 0.136171 0.313023
+ 0.322337 0.404714 0.440888
+
+
+ k=( 0.000000 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123240 -0.042257 0.075367 0.139289 0.276443
+ 0.387156 0.395966 0.429687
+
+
+ k=( 0.111111 0.444444 -0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108337 -0.046020 0.055203 0.117487 0.302392
+ 0.370360 0.425786 0.444803
+
+
+ k=( 0.222222 0.444444 -0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.091909 -0.056378 0.059378 0.086495 0.344833
+ 0.354698 0.375463 0.435656
+
+
+ k=( 0.333333 0.444444 -0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087173 -0.062117 0.060176 0.094882 0.279687
+ 0.341278 0.448229 0.459197
+
+
+ k=( 0.555556 0.555556 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.106934 -0.043008 0.059521 0.116563 0.249084
+ 0.340603 0.465959 0.471953
+
+
+ k=( 0.444444 0.444444 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133648 -0.012775 0.091947 0.112744 0.242427
+ 0.282669 0.478639 0.479891
+
+
+ k=( 0.333333 0.444444 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153652 0.013930 0.095276 0.118279 0.274092
+ 0.310473 0.401699 0.466705
+
+
+ k=( 0.222222 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163646 0.013639 0.102008 0.144752 0.310034
+ 0.333897 0.379989 0.409686
+
+
+ k=( 0.111111 0.444444 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163247 -0.006367 0.128763 0.163702 0.291965
+ 0.337118 0.349513 0.473035
+
+
+ k=( 0.000000 0.444444 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152917 -0.023967 0.131862 0.155290 0.287463
+ 0.333433 0.353811 0.450345
+
+
+ k=( -0.111111 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134018 -0.034591 0.088832 0.141436 0.309972
+ 0.328438 0.399414 0.441280
+
+
+ k=( -0.222222 0.444444 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109056 -0.044956 0.056165 0.116202 0.299391
+ 0.373901 0.426922 0.444275
+
+
+ k=( 0.666667 0.444444 0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084670 -0.064996 0.058350 0.097117 0.281784
+ 0.339285 0.447829 0.459077
+
+
+ k=( 0.555556 0.444444 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105538 -0.045131 0.085352 0.091451 0.268059
+ 0.278300 0.465429 0.535821
+
+
+ k=( 0.444444 0.333333 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153873 0.015177 0.095086 0.117152 0.274486
+ 0.310483 0.400341 0.466997
+
+
+ k=( 0.333333 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177136 0.051194 0.119372 0.132991 0.260353
+ 0.323938 0.404518 0.415247
+
+
+ k=( 0.222222 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190241 0.070294 0.120713 0.160975 0.294009
+ 0.343424 0.366323 0.389143
+
+
+ k=( 0.111111 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192227 0.057029 0.136436 0.179719 0.303995
+ 0.338859 0.343048 0.425487
+
+
+ k=( 0.000000 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183009 0.034073 0.146810 0.158521 0.292103
+ 0.336407 0.364040 0.398180
+
+
+ k=( -0.111111 0.333333 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163218 0.012473 0.096997 0.151789 0.307821
+ 0.341183 0.378708 0.401675
+
+
+ k=( -0.222222 0.333333 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135155 -0.015051 0.062565 0.130678 0.317693
+ 0.353041 0.384332 0.458056
+
+
+ k=( -0.333333 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110499 -0.042599 0.057769 0.113259 0.300023
+ 0.368093 0.425860 0.448214
+
+
+ k=( 0.555556 0.333333 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124327 -0.025343 0.072002 0.107274 0.289984
+ 0.348889 0.384721 0.483356
+
+
+ k=( 0.444444 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164032 0.015752 0.101122 0.143644 0.310034
+ 0.332946 0.380525 0.408291
+
+
+ k=( 0.333333 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190361 0.072018 0.120441 0.159131 0.294497
+ 0.342839 0.365721 0.389475
+
+
+ k=( 0.222222 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207165 0.109684 0.162904 0.164656 0.286127
+ 0.334362 0.357229 0.384549
+
+
+ k=( 0.111111 0.222222 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212807 0.124149 0.156864 0.194035 0.312340
+ 0.319169 0.322108 0.399275
+
+
+ k=( 0.000000 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206931 0.103503 0.163932 0.170367 0.287400
+ 0.335307 0.358045 0.384325
+
+
+ k=( -0.111111 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189888 0.065996 0.120560 0.166564 0.292500
+ 0.343977 0.369275 0.389115
+
+
+ k=( -0.222222 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163338 0.012433 0.099859 0.148989 0.304796
+ 0.337080 0.383058 0.409821
+
+
+ k=( -0.333333 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134951 -0.032989 0.093873 0.135101 0.308246
+ 0.323208 0.406204 0.447980
+
+
+ k=( 0.555556 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135511 -0.031676 0.094675 0.133043 0.313166
+ 0.318649 0.407073 0.443051
+
+
+ k=( 0.444444 0.111111 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163782 -0.004372 0.128648 0.162193 0.291096
+ 0.336136 0.349227 0.473775
+
+
+ k=( 0.333333 0.111111 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192420 0.058935 0.136135 0.177860 0.303128
+ 0.339742 0.341586 0.426052
+
+
+ k=( 0.222222 0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212861 0.126117 0.156645 0.191640 0.312390
+ 0.320287 0.320999 0.399084
+
+
+ k=( 0.111111 0.111111 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222397 0.163325 0.191420 0.196603 0.293984
+ 0.312027 0.315616 0.365630
+
+
+ k=( 0.000000 0.111111 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220360 0.163955 0.177123 0.187595 0.283301
+ 0.332229 0.335993 0.357259
+
+
+ k=( -0.111111 0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206862 0.101911 0.160330 0.176792 0.285588
+ 0.331266 0.363058 0.387171
+
+
+ k=( -0.222222 0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182994 0.033749 0.149241 0.157344 0.289195
+ 0.329132 0.371317 0.405738
+
+
+ k=( -0.333333 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153355 -0.022959 0.140451 0.146250 0.284173
+ 0.326886 0.362216 0.457258
+
+
+ k=( 0.555556 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140203 -0.042645 0.130504 0.150785 0.284171
+ 0.328205 0.353280 0.504339
+
+
+ k=( 0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153602 -0.021967 0.131327 0.154610 0.286478
+ 0.331895 0.353904 0.451544
+
+
+ k=( 0.333333 0.000000 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183236 0.035648 0.145924 0.158085 0.291097
+ 0.335338 0.363859 0.399294
+
+
+ k=( 0.222222 0.000000 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206988 0.104939 0.162652 0.170144 0.287057
+ 0.334927 0.357918 0.384332
+
+
+ k=( 0.111111 0.000000 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220358 0.162870 0.179141 0.186769 0.283261
+ 0.332851 0.335255 0.357200
+
+
+ k=( 0.000000 0.000000 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222265 0.152430 0.195225 0.205750 0.299647
+ 0.308854 0.314907 0.363069
+
+
+ k=( -0.111111 0.000000 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212591 0.117418 0.157173 0.203321 0.310241
+ 0.317678 0.325496 0.399778
+
+
+ k=( -0.222222 0.000000 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192005 0.055757 0.131589 0.188495 0.304015
+ 0.329782 0.348139 0.427451
+
+
+ k=( -0.333333 0.000000 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163253 -0.005861 0.122217 0.171833 0.292618
+ 0.335259 0.345245 0.475015
+
+
+ k=( -0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139920 -0.042958 0.122735 0.159663 0.286293
+ 0.331991 0.344949 0.503703
+
+
+ k=( 0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134835 -0.032506 0.087602 0.141561 0.308616
+ 0.328527 0.398043 0.442630
+
+
+ k=( 0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163419 0.013620 0.095995 0.152012 0.306476
+ 0.341436 0.379801 0.400398
+
+
+ k=( 0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189882 0.065870 0.120669 0.166643 0.292539
+ 0.344031 0.369087 0.388915
+
+
+ k=( 0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206799 0.100324 0.161620 0.177308 0.285981
+ 0.331495 0.363092 0.386909
+
+
+ k=( 0.000000 -0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212535 0.115680 0.157778 0.205166 0.310293
+ 0.316702 0.326443 0.399801
+
+
+ k=( -0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206737 0.098830 0.162988 0.177604 0.286397
+ 0.331801 0.363099 0.386681
+
+
+ k=( -0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189756 0.064197 0.121286 0.168093 0.292227
+ 0.344173 0.369927 0.388756
+
+
+ k=( -0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163232 0.012650 0.096124 0.153042 0.305414
+ 0.342318 0.380370 0.400692
+
+
+ k=( -0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134683 -0.032880 0.087580 0.141934 0.307921
+ 0.329155 0.397912 0.443683
+
+
+ k=( -0.444444 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109878 -0.043266 0.055261 0.116265 0.299426
+ 0.372361 0.428365 0.444409
+
+
+ k=( -0.333333 0.222222 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135135 -0.015137 0.062629 0.130709 0.317560
+ 0.353432 0.384028 0.457787
+
+
+ k=( -0.222222 0.222222 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163117 0.011188 0.100955 0.148841 0.306094
+ 0.336883 0.381967 0.410874
+
+
+ k=( -0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182755 0.032123 0.150140 0.157903 0.290240
+ 0.329683 0.371859 0.404598
+
+
+ k=( 0.000000 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191806 0.053821 0.132321 0.189948 0.305004
+ 0.329445 0.349045 0.427039
+
+
+ k=( 0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189632 0.062686 0.121720 0.169534 0.291891
+ 0.344121 0.370985 0.388836
+
+
+ k=( 0.222222 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176304 0.042523 0.129587 0.132410 0.259222
+ 0.322089 0.408466 0.422999
+
+
+ k=( -0.333333 -0.222222 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152768 0.009330 0.095497 0.122931 0.272584
+ 0.310354 0.406925 0.466382
+
+
+ k=( -0.444444 -0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122963 -0.028339 0.068712 0.113138 0.288503
+ 0.348969 0.391135 0.477323
+
+
+ k=( 0.555556 0.333333 -0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084537 -0.065166 0.058396 0.097120 0.281772
+ 0.339253 0.448333 0.458713
+
+
+ k=( -0.333333 0.333333 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109625 -0.044422 0.058777 0.113212 0.299894
+ 0.369703 0.424331 0.448499
+
+
+ k=( -0.222222 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134104 -0.035129 0.095198 0.134977 0.309687
+ 0.322979 0.407500 0.446637
+
+
+ k=( -0.111111 0.333333 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152650 -0.024992 0.140264 0.147736 0.285163
+ 0.327760 0.362704 0.456083
+
+
+ k=( 0.000000 0.333333 -0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162705 -0.007885 0.122725 0.172928 0.293523
+ 0.336457 0.345314 0.475054
+
+
+ k=( 0.111111 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162839 0.010563 0.097191 0.153889 0.305673
+ 0.342895 0.379845 0.402341
+
+
+ k=( 0.222222 0.333333 -0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152542 0.008196 0.095759 0.123849 0.272240
+ 0.310336 0.408192 0.466489
+
+
+ k=( 0.333333 0.333333 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132161 -0.017863 0.096797 0.112445 0.241432
+ 0.282410 0.482009 0.487226
+
+
+ k=( 0.444444 0.333333 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103580 -0.048646 0.084753 0.094083 0.266563
+ 0.279176 0.470979 0.536535
+
+
+ k=( 0.444444 0.555556 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105146 -0.045858 0.085355 0.091883 0.267750
+ 0.278475 0.466601 0.536042
+
+
+ k=( 0.333333 0.555556 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123628 -0.027317 0.073221 0.107454 0.289777
+ 0.349162 0.385536 0.484423
+
+
+ k=( 0.222222 0.555556 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134540 -0.034138 0.095851 0.133386 0.313582
+ 0.319382 0.408258 0.442782
+
+
+ k=( 0.111111 0.555556 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139040 -0.045157 0.130503 0.152142 0.285085
+ 0.329168 0.353642 0.505314
+
+
+ k=( 0.000000 0.444444 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138751 -0.045477 0.123175 0.160523 0.287218
+ 0.333867 0.344432 0.504589
+
+
+ k=( 0.111111 0.444444 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133700 -0.035344 0.088769 0.142196 0.308543
+ 0.329721 0.399091 0.443489
+
+
+ k=( 0.222222 0.444444 -0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122252 -0.030247 0.069813 0.113327 0.288357
+ 0.349252 0.391861 0.478480
+
+
+ k=( 0.333333 0.444444 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103179 -0.049341 0.084755 0.094460 0.266276
+ 0.279363 0.472046 0.536476
+
+
+ k=( 0.444444 0.444444 -0.111111): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082236 -0.072910 0.084444 0.105725 0.236116
+ 0.268185 0.541001 0.552075
+
+
+ k=( 0.444444 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108489 -0.046612 0.104389 0.106458 0.228808
+ 0.243665 0.545046 0.545207
+
+
+ k=( 0.333333 0.444444 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132634 -0.016080 0.092718 0.114797 0.243459
+ 0.280976 0.479203 0.485321
+
+
+ k=( 0.222222 0.444444 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147521 -0.007855 0.096467 0.131645 0.268086
+ 0.358557 0.396800 0.414048
+
+
+ k=( 0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152801 -0.024413 0.134325 0.153259 0.286496
+ 0.330267 0.358319 0.452543
+
+
+ k=( 0.000000 0.444444 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149312 -0.040007 0.158910 0.169939 0.261561
+ 0.324496 0.337585 0.490888
+
+
+ k=( -0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138865 -0.045347 0.125485 0.157854 0.286283
+ 0.330764 0.349394 0.504780
+
+
+ k=( 0.222222 0.555556 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123421 -0.042315 0.077772 0.137177 0.273481
+ 0.388294 0.399985 0.430096
+
+
+ k=( 0.333333 0.555556 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103398 -0.049283 0.060347 0.118658 0.250998
+ 0.338667 0.468262 0.474538
+
+
+ k=( 0.555556 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079373 -0.075836 0.082384 0.107820 0.238230
+ 0.266144 0.539878 0.551756
+
+
+ k=( 0.444444 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132935 -0.015043 0.091739 0.114855 0.243664
+ 0.281011 0.478242 0.484132
+
+
+ k=( 0.333333 0.333333 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159458 0.022407 0.118267 0.120592 0.233810
+ 0.280281 0.469684 0.470004
+
+
+ k=( 0.222222 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176583 0.045447 0.123037 0.135546 0.260691
+ 0.321981 0.406136 0.420404
+
+
+ k=( 0.111111 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182901 0.033201 0.148484 0.158081 0.291376
+ 0.333030 0.367830 0.400663
+
+
+ k=( 0.000000 0.333333 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178190 0.010662 0.165384 0.176449 0.268978
+ 0.329473 0.342175 0.491142
+
+
+ k=( -0.111111 0.333333 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162928 -0.007233 0.124601 0.169794 0.292772
+ 0.336210 0.347582 0.473001
+
+
+ k=( -0.222222 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138588 -0.021292 0.071435 0.151068 0.287193
+ 0.383890 0.389514 0.465656
+
+
+ k=( -0.333333 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109911 -0.042131 0.047178 0.131629 0.265379
+ 0.417232 0.440642 0.461676
+
+
+ k=( 0.555556 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104268 -0.047660 0.059476 0.118722 0.251074
+ 0.338647 0.466830 0.473961
+
+
+ k=( 0.444444 0.222222 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148050 -0.005676 0.094474 0.131840 0.268205
+ 0.358618 0.396268 0.412194
+
+
+ k=( 0.333333 0.222222 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176751 0.047216 0.121027 0.135608 0.260909
+ 0.322328 0.405292 0.418926
+
+
+ k=( 0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197221 0.094196 0.144965 0.148031 0.254627
+ 0.336162 0.397672 0.397899
+
+
+ k=( 0.111111 0.222222 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206875 0.101926 0.163896 0.172624 0.286927
+ 0.333429 0.360201 0.385259
+
+
+ k=( 0.000000 0.222222 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205086 0.079770 0.177704 0.189139 0.282744
+ 0.327193 0.337640 0.436115
+
+
+ k=( -0.111111 0.222222 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191979 0.055234 0.133322 0.186415 0.304288
+ 0.332699 0.347363 0.426160
+
+
+ k=( -0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168581 0.024188 0.085261 0.170298 0.305608
+ 0.363131 0.376006 0.418332
+
+
+ k=( -0.333333 0.222222 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139003 -0.019863 0.070332 0.151247 0.287231
+ 0.382465 0.388389 0.466940
+
+
+ k=( 0.555556 0.222222 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124511 -0.039819 0.076168 0.137403 0.273574
+ 0.386919 0.398118 0.431154
+
+
+ k=( 0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153547 -0.022189 0.132526 0.153627 0.285988
+ 0.330294 0.356198 0.452620
+
+
+ k=( 0.333333 0.111111 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183184 0.035205 0.146786 0.157839 0.290729
+ 0.333626 0.365807 0.400523
+
+
+ k=( 0.222222 0.111111 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206961 0.104118 0.162859 0.171062 0.286824
+ 0.333944 0.359057 0.384835
+
+
+ k=( 0.111111 0.111111 0.000000): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220358 0.162309 0.180469 0.186066 0.283236
+ 0.333624 0.334411 0.357165
+
+
+ k=( 0.000000 0.111111 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222291 0.154465 0.192966 0.205663 0.298239
+ 0.308484 0.316246 0.363580
+
+
+ k=( -0.111111 0.111111 0.000000): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212646 0.119310 0.156363 0.201572 0.309877
+ 0.319135 0.324356 0.399736
+
+
+ k=( -0.222222 0.111111 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192091 0.056482 0.132060 0.186748 0.303641
+ 0.331340 0.347389 0.426987
+
+
+ k=( -0.333333 0.111111 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163362 -0.005534 0.123137 0.170282 0.292232
+ 0.335084 0.346440 0.473994
+
+
+ k=( -0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139975 -0.042894 0.123867 0.158350 0.285816
+ 0.330456 0.347425 0.503763
+
+
+ k=( -0.444444 0.000000 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150270 -0.037727 0.157953 0.169773 0.260803
+ 0.323268 0.336961 0.490008
+
+
+ k=( -0.333333 0.000000 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178562 0.012436 0.164326 0.176201 0.268153
+ 0.328271 0.341581 0.491183
+
+
+ k=( -0.222222 0.000000 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205210 0.081502 0.176400 0.188708 0.281769
+ 0.326413 0.337494 0.436863
+
+
+ k=( -0.111111 0.000000 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222318 0.156616 0.191166 0.204953 0.296958
+ 0.308699 0.316926 0.364080
+
+
+ k=( 0.000000 0.000000 0.000000): 259 3-d basis functions
+ the 8 eigenvalues are:
+ -0.228144 0.198710 0.204293 0.216362 0.294221
+ 0.300987 0.304501 0.321333
+
+
+ fermi energy and band-weighting factors:
+
+FERMIE:
+ first approx. to ef (T=0) : 0.216362 htr (energy of the highest occ. eigenvalue)
+ number of occ. states (T=0) : 1460
+ first approx. to seigv (T=0) : 0.178891 htr
+ sum of weights of occ. states : 4.000000
+ sum of semicore eigenvalues : 0.000000 htr
+ sum of semicore charge : 0.000000 e
+
+
+
+FERHIS: Fermi-Energy by histogram:
+
+ bandgap : 0.011734 htr
+ charge neutrality (T=0) : 0.000000 (zero if the highest occ. eigenvalue is "entirely" occupied)
+
+ EF_NEWTON: Adjust Fermi-Energy by Newton-Method.
+
+ Number of iterations needed : 4
+ The error in the weight is : 0.10988E-13
+ The error in ef is : -0.68908E-12 htr
+
+
+ --> new fermi energy : 0.221500 htr
+ valence charge : 8.000000 e
+ actual charge blw ef-8kt : 7.997257 e
+ actual charge blw ef+8kt : 8.000000 e
+ number of occ. states : 1463
+ sum of the valence weights : 4.000000
+ entropy : 0.000225 *kb htr/K = 0.00000 htr/K
+
+ sum of val. single particle energies: 0.1788914304 htr
+
+
+
+ valence density: spin= 1
+
+ l-like charge
+ atom s p d f total
+ --> 1 0.89029 1.17047 0.08204 0.00602 2.15041
+ --> 2 0.89029 1.17047 0.08204 0.00602 2.15041
+ Energy Parameters for spin: 1
+ Max. mismatch of energy parameters: 0.000000
+
+ energy parameters for window 1
+ atom s p d f
+ --> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+ --> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+
+ total charge for spin 1= 8.000000
+ interst. charge = 3.699171
+ mt charge= 2.150415 2.150414
+
+ total charge = 8.000000
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2046 2.
+ 2. 0. 0.5 -4.7105 2.
+ 2. 1. 0.5 -3.1108 2.
+ 2. 1. 1.5 -3.0871 4.
+ atom type 1 (spin 1)
+ kinetic energy= 0.285384086065E+03 sum of the eigenvalues= -0.158400083061E+03
+ 0.00178825 electrons lost from core.
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2046 2.
+ 2. 0. 0.5 -4.7105 2.
+ 2. 1. 0.5 -3.1108 2.
+ 2. 1. 1.5 -3.0871 4.
+ atom type 2 (spin 1)
+ kinetic energy= 0.285384086054E+03 sum of the eigenvalues= -0.158400083081E+03
+ 0.00178825 electrons lost from core.
+
+ alpha= 1.39396 acoff= 0.09670
+
+ alpha= 1.39396 acoff= 0.09670
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.702647
+ mt charge= 12.148677 12.148677
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.702647
+ mt charge= 12.148677 12.148677
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+
+ t o t a l e n e r g y
+
+ sum of eigenvalues = -316.6212747115
+
+ density-coulomb potential int -844.3704824889
+
+ density-effective potential i -898.2785685618
+
+ charge density-ex.-corr.energ -41.7429152529
+
+ FORCES: EQUATION A3 FOR ATOM TYPE 1
+ FX_A3= -0.013771 0.000000 FY_A3= -0.009076 0.000000 FZ_A3= -0.004270 0.000000
+ FORCES: EQUATION A3 FOR ATOM TYPE 2
+ FX_A3= 0.013771 0.000000 FY_A3= 0.009076 0.000000 FZ_A3= 0.004270 0.000000
+
+ el.-nucl. inter. diff. m.t. 342.2744811437
+
+ Madelung term for atom type: -6.6258603082
+
+ el.-nucl. inter. diff. m.t. 342.2744811305
+
+ Madelung term for atom type: -6.6258603179
+
+
+ ----> total energy= -580.0715455473 htr
+
+ ***** TOTAL FORCES ON ATOMS *****
+
+ TOTAL FORCE FOR ATOM TYPE= 1 X= 1.292 Y= 1.292 Z= 1.292
+ FX_TOT=-0.013771 FY_TOT=-0.009076 FZ_TOT=-0.004270
+ TOTAL FORCE FOR ATOM TYPE= 2 X= -1.369 Y= -1.344 Z= -1.318
+ FX_TOT= 0.013771 FY_TOT= 0.009076 FZ_TOT= 0.004270
+eps_force= 0.00001max= 0.00101
+
+
+ ---->(tkb*entropy) TS= 0.0000002246 htr
+
+
+ ----> free energy= -580.0715457719 htr
+
+
+ extrapolation for T->0
+ ----> total electron energy= -580.0715456596 htr
+ wrtdop title:alpha Si ordered*
+ wrtdop title:alpha Si ordered*
+ <vi|w|Fm> for it 2 0.842587
+ <vi|w|Fm> for it 3 3.382793
+ <vi|w|Fm> for it 4 1.079086
+
+----> distance of charge densities for spin 1 it= 5: 0.184350 me/bohr**3
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.699510
+ mt charge= 12.150245 12.150245
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.699510
+ mt charge= 12.150245 12.150245
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+ ******* it= 5 is completed********
+
+
+
+ it= 6
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.699510
+ mt charge= 12.150245 12.150245
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.699510
+ mt charge= 12.150245 12.150245
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+ p o t e n t i a l g e n e r a t o r
+
+
+ multipole moments for atom type= 1
+
+ l m original plane wave
+ 0 0 -0.52181E+00 0.00000E+00 0.77887E+00 -0.14172E-14
+ 1 0 0.16739E-02 0.00000E+00 0.14158E-02 -0.50325E-15
+ 1 1 -0.49427E-02 0.31576E-02 -0.40676E-02 0.26059E-02
+ 1 -1 0.49427E-02 0.31576E-02 0.40676E-02 0.26059E-02
+ 1 1 -0.49427E-02 0.31576E-02 -0.40676E-02 0.26059E-02
+ 1 -1 0.49427E-02 0.31576E-02 0.40676E-02 0.26059E-02
+ 2 0 0.52587E-03 0.00000E+00 0.50243E-03 0.58340E-16
+ 2 1 0.12410E-01 -0.18788E-01 0.11806E-01 -0.17846E-01
+ 2 -1 -0.12410E-01 -0.18788E-01 -0.11806E-01 -0.17846E-01
+ 2 2 -0.29241E-03 0.58984E-02 -0.27946E-03 0.56634E-02
+ 2 -2 -0.29241E-03 -0.58984E-02 -0.27946E-03 -0.56634E-02
+ 2 1 0.12410E-01 -0.18788E-01 0.11806E-01 -0.17846E-01
+ 2 -1 -0.12410E-01 -0.18788E-01 -0.11806E-01 -0.17846E-01
+ 2 2 -0.29241E-03 0.58984E-02 -0.27946E-03 0.56634E-02
+ 2 -2 -0.29241E-03 -0.58984E-02 -0.27946E-03 -0.56634E-02
+ 3 0 -0.85558E-02 0.00000E+00 -0.83062E-02 -0.10177E-14
+ 3 1 -0.10811E-01 0.72537E-02 -0.10428E-01 0.70031E-02
+ 3 -1 0.10811E-01 0.72537E-02 0.10428E-01 0.70031E-02
+ 3 2 -0.55707E-05 0.47201E+00 -0.47575E-05 0.46482E+00
+ 3 -2 -0.55707E-05 -0.47201E+00 -0.47575E-05 -0.46482E+00
+ 3 3 0.13939E-01 0.93335E-02 0.13448E-01 0.90143E-02
+ 3 -3 -0.13939E-01 0.93335E-02 -0.13448E-01 0.90143E-02
+ 3 1 -0.10811E-01 0.72537E-02 -0.10428E-01 0.70031E-02
+ 3 -1 0.10811E-01 0.72537E-02 0.10428E-01 0.70031E-02
+ 3 2 -0.55707E-05 0.47201E+00 -0.47575E-05 0.46482E+00
+ 3 -2 -0.55707E-05 -0.47201E+00 -0.47575E-05 -0.46482E+00
+ 3 3 0.13939E-01 0.93335E-02 0.13448E-01 0.90143E-02
+ 3 -3 -0.13939E-01 0.93335E-02 -0.13448E-01 0.90143E-02
+ 4 0 -0.27475E+00 0.00000E+00 -0.27074E+00 0.87782E-15
+ 4 1 0.34034E-03 -0.36920E-03 0.40634E-03 -0.47647E-03
+ 4 -1 -0.34034E-03 -0.36920E-03 -0.40634E-03 -0.47647E-03
+ 4 2 -0.31688E-03 -0.10879E-02 -0.30771E-03 -0.11472E-02
+ 4 -2 -0.31688E-03 0.10879E-02 -0.30771E-03 0.11472E-02
+ 4 3 0.82063E-03 0.93144E-03 0.99985E-03 0.12178E-02
+ 4 -3 -0.82063E-03 0.93144E-03 -0.99985E-03 0.12178E-02
+ 4 4 -0.16367E+00 -0.85704E-05 -0.16129E+00 -0.80608E-05
+ 4 -4 -0.16367E+00 0.85704E-05 -0.16129E+00 0.80608E-05
+ 4 1 0.34034E-03 -0.36920E-03 0.40634E-03 -0.47647E-03
+ 4 -1 -0.34034E-03 -0.36920E-03 -0.40634E-03 -0.47647E-03
+ 4 2 -0.31688E-03 -0.10879E-02 -0.30771E-03 -0.11472E-02
+ 4 -2 -0.31688E-03 0.10879E-02 -0.30771E-03 0.11472E-02
+ 4 3 0.82063E-03 0.93144E-03 0.99985E-03 0.12178E-02
+ 4 -3 -0.82063E-03 0.93144E-03 -0.99985E-03 0.12178E-02
+ 4 4 -0.16367E+00 -0.85704E-05 -0.16129E+00 -0.80608E-05
+ 4 -4 -0.16367E+00 0.85704E-05 -0.16129E+00 0.80608E-05
+ 5 0 0.53618E-02 0.00000E+00 0.53026E-02 -0.78221E-15
+ 5 1 0.44226E-02 -0.27457E-02 0.42636E-02 -0.26426E-02
+ 5 -1 -0.44226E-02 -0.27457E-02 -0.42636E-02 -0.26426E-02
+ 5 2 0.78414E-05 0.62126E-03 0.77077E-05 0.60741E-03
+ 5 -2 0.78414E-05 -0.62126E-03 0.77077E-05 -0.60741E-03
+ 5 3 0.17971E-01 0.11893E-01 0.17639E-01 0.11671E-01
+ 5 -3 -0.17971E-01 0.11893E-01 -0.17639E-01 0.11671E-01
+ 5 4 -0.47142E-02 -0.48796E-03 -0.45999E-02 -0.47695E-03
+ 5 -4 -0.47142E-02 0.48796E-03 -0.45999E-02 0.47695E-03
+ 5 5 -0.37462E-02 0.26317E-02 -0.37517E-02 0.26327E-02
+ 5 -5 0.37462E-02 0.26317E-02 0.37517E-02 0.26327E-02
+ 5 1 0.44226E-02 -0.27457E-02 0.42636E-02 -0.26426E-02
+ 5 -1 -0.44226E-02 -0.27457E-02 -0.42636E-02 -0.26426E-02
+ 5 2 0.78414E-05 0.62126E-03 0.77077E-05 0.60741E-03
+ 5 -2 0.78414E-05 -0.62126E-03 0.77077E-05 -0.60741E-03
+ 5 3 0.17971E-01 0.11893E-01 0.17639E-01 0.11671E-01
+ 5 -3 -0.17971E-01 0.11893E-01 -0.17639E-01 0.11671E-01
+ 5 4 -0.47142E-02 -0.48796E-03 -0.45999E-02 -0.47695E-03
+ 5 -4 -0.47142E-02 0.48796E-03 -0.45999E-02 0.47695E-03
+ 5 5 -0.37462E-02 0.26317E-02 -0.37517E-02 0.26327E-02
+ 5 -5 0.37462E-02 0.26317E-02 0.37517E-02 0.26327E-02
+ 6 0 0.10393E+00 0.00000E+00 0.10287E+00 0.12139E-14
+ 6 1 -0.64615E-02 0.98055E-02 -0.64063E-02 0.97234E-02
+ 6 -1 0.64615E-02 0.98055E-02 0.64063E-02 0.97234E-02
+ 6 2 0.11994E-03 -0.61425E-02 0.11886E-03 -0.60805E-02
+ 6 -2 0.11994E-03 0.61425E-02 0.11886E-03 0.60805E-02
+ 6 3 -0.43399E-02 -0.63009E-02 -0.42990E-02 -0.62421E-02
+ 6 -3 0.43399E-02 -0.63009E-02 0.42990E-02 -0.62421E-02
+ 6 4 -0.19521E+00 -0.55293E-05 -0.19323E+00 -0.56321E-05
+ 6 -4 -0.19521E+00 0.55293E-05 -0.19323E+00 0.56321E-05
+ 6 5 -0.98104E-02 0.14584E-01 -0.97211E-02 0.14454E-01
+ 6 -5 0.98104E-02 0.14584E-01 0.97211E-02 0.14454E-01
+ 6 6 0.17834E-03 -0.20930E-02 0.17675E-03 -0.20729E-02
+ 6 -6 0.17834E-03 0.20930E-02 0.17675E-03 0.20729E-02
+ 6 1 -0.64615E-02 0.98055E-02 -0.64063E-02 0.97234E-02
+ 6 -1 0.64615E-02 0.98055E-02 0.64063E-02 0.97234E-02
+ 6 2 0.11994E-03 -0.61425E-02 0.11886E-03 -0.60805E-02
+ 6 -2 0.11994E-03 0.61425E-02 0.11886E-03 0.60805E-02
+ 6 3 -0.43399E-02 -0.63009E-02 -0.42990E-02 -0.62421E-02
+ 6 -3 0.43399E-02 -0.63009E-02 0.42990E-02 -0.62421E-02
+ 6 4 -0.19521E+00 -0.55293E-05 -0.19323E+00 -0.56321E-05
+ 6 -4 -0.19521E+00 0.55293E-05 -0.19323E+00 0.56321E-05
+ 6 5 -0.98104E-02 0.14584E-01 -0.97211E-02 0.14454E-01
+ 6 -5 0.98104E-02 0.14584E-01 0.97211E-02 0.14454E-01
+ 6 6 0.17834E-03 -0.20930E-02 0.17675E-03 -0.20729E-02
+ 6 -6 0.17834E-03 0.20930E-02 0.17675E-03 0.20729E-02
+ 7 0 0.24946E-02 0.00000E+00 0.24781E-02 0.47044E-14
+ 7 1 0.52070E-02 -0.35797E-02 0.51931E-02 -0.35704E-02
+ 7 -1 -0.52070E-02 -0.35797E-02 -0.51931E-02 -0.35704E-02
+ 7 2 0.24604E-05 -0.12999E+00 0.24510E-05 -0.13004E+00
+ 7 -2 0.24604E-05 0.12999E+00 0.24510E-05 0.13004E+00
+ 7 3 -0.12767E-02 -0.87341E-03 -0.12609E-02 -0.86294E-03
+ 7 -3 0.12767E-02 -0.87341E-03 0.12609E-02 -0.86294E-03
+ 7 4 0.24613E-02 -0.36393E-03 0.24619E-02 -0.36483E-03
+ 7 -4 0.24613E-02 0.36393E-03 0.24619E-02 0.36483E-03
+ 7 5 -0.27251E-02 0.18647E-02 -0.27444E-02 0.18777E-02
+ 7 -5 0.27251E-02 0.18647E-02 0.27444E-02 0.18777E-02
+ 7 6 0.44346E-05 -0.11896E+00 0.43681E-05 -0.11900E+00
+ 7 -6 0.44346E-05 0.11896E+00 0.43681E-05 0.11900E+00
+ 7 7 -0.47529E-02 -0.32605E-02 -0.47299E-02 -0.32453E-02
+ 7 -7 0.47529E-02 -0.32605E-02 0.47299E-02 -0.32453E-02
+ 7 1 0.52070E-02 -0.35797E-02 0.51931E-02 -0.35704E-02
+ 7 -1 -0.52070E-02 -0.35797E-02 -0.51931E-02 -0.35704E-02
+ 7 2 0.24604E-05 -0.12999E+00 0.24510E-05 -0.13004E+00
+ 7 -2 0.24604E-05 0.12999E+00 0.24510E-05 0.13004E+00
+ 7 3 -0.12767E-02 -0.87341E-03 -0.12609E-02 -0.86294E-03
+ 7 -3 0.12767E-02 -0.87341E-03 0.12609E-02 -0.86294E-03
+ 7 4 0.24613E-02 -0.36393E-03 0.24619E-02 -0.36483E-03
+ 7 -4 0.24613E-02 0.36393E-03 0.24619E-02 0.36483E-03
+ 7 5 -0.27251E-02 0.18647E-02 -0.27444E-02 0.18777E-02
+ 7 -5 0.27251E-02 0.18647E-02 0.27444E-02 0.18777E-02
+ 7 6 0.44346E-05 -0.11896E+00 0.43681E-05 -0.11900E+00
+ 7 -6 0.44346E-05 0.11896E+00 0.43681E-05 0.11900E+00
+ 7 7 -0.47529E-02 -0.32605E-02 -0.47299E-02 -0.32453E-02
+ 7 -7 0.47529E-02 -0.32605E-02 0.47299E-02 -0.32453E-02
+ 8 0 0.53106E-01 0.00000E+00 0.57372E-01 -0.10112E-14
+ 8 1 0.60287E-03 -0.95551E-03 0.53983E-03 -0.85330E-03
+ 8 -1 -0.60287E-03 -0.95551E-03 -0.53983E-03 -0.85330E-03
+ 8 2 0.10523E-03 0.31590E-02 0.11553E-03 0.34991E-02
+ 8 -2 0.10523E-03 -0.31590E-02 0.11553E-03 -0.34991E-02
+ 8 3 -0.88036E-03 -0.12320E-02 -0.11229E-02 -0.16014E-02
+ 8 -3 0.88036E-03 -0.12320E-02 0.11229E-02 -0.16014E-02
+ 8 4 0.19519E-01 0.87793E-05 0.21119E-01 0.88259E-05
+ 8 -4 0.19519E-01 -0.87793E-05 0.21119E-01 -0.88259E-05
+ 8 5 -0.57362E-02 0.86040E-02 -0.61966E-02 0.92890E-02
+ 8 -5 0.57362E-02 0.86040E-02 0.61966E-02 0.92890E-02
+ 8 6 0.33129E-03 -0.14489E-02 0.33566E-03 -0.15038E-02
+ 8 -6 0.33129E-03 0.14489E-02 0.33566E-03 0.15038E-02
+ 8 7 -0.34186E-02 -0.50660E-02 -0.38978E-02 -0.57906E-02
+ 8 -7 0.34186E-02 -0.50660E-02 0.38978E-02 -0.57906E-02
+ 8 8 0.30053E-01 -0.13535E-05 0.32479E-01 -0.20858E-05
+ 8 -8 0.30053E-01 0.13535E-05 0.32479E-01 0.20858E-05
+ 8 1 0.60287E-03 -0.95551E-03 0.53983E-03 -0.85330E-03
+ 8 -1 -0.60287E-03 -0.95551E-03 -0.53983E-03 -0.85330E-03
+ 8 2 0.10523E-03 0.31590E-02 0.11553E-03 0.34991E-02
+ 8 -2 0.10523E-03 -0.31590E-02 0.11553E-03 -0.34991E-02
+ 8 3 -0.88036E-03 -0.12320E-02 -0.11229E-02 -0.16014E-02
+ 8 -3 0.88036E-03 -0.12320E-02 0.11229E-02 -0.16014E-02
+ 8 4 0.19519E-01 0.87793E-05 0.21119E-01 0.88259E-05
+ 8 -4 0.19519E-01 -0.87793E-05 0.21119E-01 -0.88259E-05
+ 8 5 -0.57362E-02 0.86040E-02 -0.61966E-02 0.92890E-02
+ 8 -5 0.57362E-02 0.86040E-02 0.61966E-02 0.92890E-02
+ 8 6 0.33129E-03 -0.14489E-02 0.33566E-03 -0.15038E-02
+ 8 -6 0.33129E-03 0.14489E-02 0.33566E-03 0.15038E-02
+ 8 7 -0.34186E-02 -0.50660E-02 -0.38978E-02 -0.57906E-02
+ 8 -7 0.34186E-02 -0.50660E-02 0.38978E-02 -0.57906E-02
+ 8 8 0.30053E-01 -0.13535E-05 0.32479E-01 -0.20858E-05
+ 8 -8 0.30053E-01 0.13535E-05 0.32479E-01 0.20858E-05
+
+ multipole moments for atom type= 2
+
+ l m original plane wave
+ 0 0 -0.52181E+00 0.00000E+00 0.77887E+00 -0.14762E-14
+ 1 0 -0.16739E-02 0.00000E+00 -0.14158E-02 0.73515E-15
+ 1 1 0.49427E-02 -0.31576E-02 0.40676E-02 -0.26059E-02
+ 1 -1 -0.49427E-02 -0.31576E-02 -0.40676E-02 -0.26059E-02
+ 1 1 0.49427E-02 -0.31576E-02 0.40676E-02 -0.26059E-02
+ 1 -1 -0.49427E-02 -0.31576E-02 -0.40676E-02 -0.26059E-02
+ 2 0 0.52586E-03 0.00000E+00 0.50242E-03 -0.33489E-16
+ 2 1 0.12410E-01 -0.18788E-01 0.11806E-01 -0.17846E-01
+ 2 -1 -0.12410E-01 -0.18788E-01 -0.11806E-01 -0.17846E-01
+ 2 2 -0.29244E-03 0.58984E-02 -0.27949E-03 0.56634E-02
+ 2 -2 -0.29244E-03 -0.58984E-02 -0.27949E-03 -0.56634E-02
+ 2 1 0.12410E-01 -0.18788E-01 0.11806E-01 -0.17846E-01
+ 2 -1 -0.12410E-01 -0.18788E-01 -0.11806E-01 -0.17846E-01
+ 2 2 -0.29244E-03 0.58984E-02 -0.27949E-03 0.56634E-02
+ 2 -2 -0.29244E-03 -0.58984E-02 -0.27949E-03 -0.56634E-02
+ 3 0 0.85558E-02 0.00000E+00 0.83062E-02 -0.16316E-15
+ 3 1 0.10811E-01 -0.72537E-02 0.10429E-01 -0.70031E-02
+ 3 -1 -0.10811E-01 -0.72537E-02 -0.10429E-01 -0.70031E-02
+ 3 2 0.56160E-05 -0.47201E+00 0.48059E-05 -0.46482E+00
+ 3 -2 0.56160E-05 0.47201E+00 0.48059E-05 0.46482E+00
+ 3 3 -0.13939E-01 -0.93335E-02 -0.13448E-01 -0.90144E-02
+ 3 -3 0.13939E-01 -0.93335E-02 0.13448E-01 -0.90144E-02
+ 3 1 0.10811E-01 -0.72537E-02 0.10429E-01 -0.70031E-02
+ 3 -1 -0.10811E-01 -0.72537E-02 -0.10429E-01 -0.70031E-02
+ 3 2 0.56160E-05 -0.47201E+00 0.48059E-05 -0.46482E+00
+ 3 -2 0.56160E-05 0.47201E+00 0.48059E-05 0.46482E+00
+ 3 3 -0.13939E-01 -0.93335E-02 -0.13448E-01 -0.90144E-02
+ 3 -3 0.13939E-01 -0.93335E-02 0.13448E-01 -0.90144E-02
+ 4 0 -0.27475E+00 0.00000E+00 -0.27074E+00 0.27138E-14
+ 4 1 0.34034E-03 -0.36912E-03 0.40635E-03 -0.47640E-03
+ 4 -1 -0.34034E-03 -0.36912E-03 -0.40635E-03 -0.47640E-03
+ 4 2 -0.31687E-03 -0.10879E-02 -0.30770E-03 -0.11472E-02
+ 4 -2 -0.31687E-03 0.10879E-02 -0.30770E-03 0.11472E-02
+ 4 3 0.82063E-03 0.93190E-03 0.99985E-03 0.12183E-02
+ 4 -3 -0.82063E-03 0.93190E-03 -0.99985E-03 0.12183E-02
+ 4 4 -0.16367E+00 -0.86270E-05 -0.16129E+00 -0.81193E-05
+ 4 -4 -0.16367E+00 0.86270E-05 -0.16129E+00 0.81193E-05
+ 4 1 0.34034E-03 -0.36912E-03 0.40635E-03 -0.47640E-03
+ 4 -1 -0.34034E-03 -0.36912E-03 -0.40635E-03 -0.47640E-03
+ 4 2 -0.31687E-03 -0.10879E-02 -0.30770E-03 -0.11472E-02
+ 4 -2 -0.31687E-03 0.10879E-02 -0.30770E-03 0.11472E-02
+ 4 3 0.82063E-03 0.93190E-03 0.99985E-03 0.12183E-02
+ 4 -3 -0.82063E-03 0.93190E-03 -0.99985E-03 0.12183E-02
+ 4 4 -0.16367E+00 -0.86270E-05 -0.16129E+00 -0.81193E-05
+ 4 -4 -0.16367E+00 0.86270E-05 -0.16129E+00 0.81193E-05
+ 5 0 -0.53619E-02 0.00000E+00 -0.53026E-02 -0.23434E-14
+ 5 1 -0.44227E-02 0.27457E-02 -0.42636E-02 0.26426E-02
+ 5 -1 0.44227E-02 0.27457E-02 0.42636E-02 0.26426E-02
+ 5 2 -0.78833E-05 -0.62121E-03 -0.77492E-05 -0.60735E-03
+ 5 -2 -0.78833E-05 0.62121E-03 -0.77492E-05 0.60735E-03
+ 5 3 -0.17971E-01 -0.11893E-01 -0.17638E-01 -0.11671E-01
+ 5 -3 0.17971E-01 -0.11893E-01 0.17638E-01 -0.11671E-01
+ 5 4 0.47145E-02 0.48847E-03 0.46002E-02 0.47750E-03
+ 5 -4 0.47145E-02 -0.48847E-03 0.46002E-02 -0.47750E-03
+ 5 5 0.37441E-02 -0.26317E-02 0.37494E-02 -0.26327E-02
+ 5 -5 -0.37441E-02 -0.26317E-02 -0.37494E-02 -0.26327E-02
+ 5 1 -0.44227E-02 0.27457E-02 -0.42636E-02 0.26426E-02
+ 5 -1 0.44227E-02 0.27457E-02 0.42636E-02 0.26426E-02
+ 5 2 -0.78833E-05 -0.62121E-03 -0.77492E-05 -0.60735E-03
+ 5 -2 -0.78833E-05 0.62121E-03 -0.77492E-05 0.60735E-03
+ 5 3 -0.17971E-01 -0.11893E-01 -0.17638E-01 -0.11671E-01
+ 5 -3 0.17971E-01 -0.11893E-01 0.17638E-01 -0.11671E-01
+ 5 4 0.47145E-02 0.48847E-03 0.46002E-02 0.47750E-03
+ 5 -4 0.47145E-02 -0.48847E-03 0.46002E-02 -0.47750E-03
+ 5 5 0.37441E-02 -0.26317E-02 0.37494E-02 -0.26327E-02
+ 5 -5 -0.37441E-02 -0.26317E-02 -0.37494E-02 -0.26327E-02
+ 6 0 0.10393E+00 0.00000E+00 0.10287E+00 0.23469E-14
+ 6 1 -0.64615E-02 0.98056E-02 -0.64063E-02 0.97235E-02
+ 6 -1 0.64615E-02 0.98056E-02 0.64063E-02 0.97235E-02
+ 6 2 0.12013E-03 -0.61424E-02 0.11904E-03 -0.60804E-02
+ 6 -2 0.12013E-03 0.61424E-02 0.11904E-03 0.60804E-02
+ 6 3 -0.43400E-02 -0.63014E-02 -0.42990E-02 -0.62427E-02
+ 6 -3 0.43400E-02 -0.63014E-02 0.42990E-02 -0.62427E-02
+ 6 4 -0.19521E+00 -0.56121E-05 -0.19323E+00 -0.57174E-05
+ 6 -4 -0.19521E+00 0.56121E-05 -0.19323E+00 0.57174E-05
+ 6 5 -0.98105E-02 0.14584E-01 -0.97212E-02 0.14454E-01
+ 6 -5 0.98105E-02 0.14584E-01 0.97212E-02 0.14454E-01
+ 6 6 0.17777E-03 -0.20925E-02 0.17615E-03 -0.20725E-02
+ 6 -6 0.17777E-03 0.20925E-02 0.17615E-03 0.20725E-02
+ 6 1 -0.64615E-02 0.98056E-02 -0.64063E-02 0.97235E-02
+ 6 -1 0.64615E-02 0.98056E-02 0.64063E-02 0.97235E-02
+ 6 2 0.12013E-03 -0.61424E-02 0.11904E-03 -0.60804E-02
+ 6 -2 0.12013E-03 0.61424E-02 0.11904E-03 0.60804E-02
+ 6 3 -0.43400E-02 -0.63014E-02 -0.42990E-02 -0.62427E-02
+ 6 -3 0.43400E-02 -0.63014E-02 0.42990E-02 -0.62427E-02
+ 6 4 -0.19521E+00 -0.56121E-05 -0.19323E+00 -0.57174E-05
+ 6 -4 -0.19521E+00 0.56121E-05 -0.19323E+00 0.57174E-05
+ 6 5 -0.98105E-02 0.14584E-01 -0.97212E-02 0.14454E-01
+ 6 -5 0.98105E-02 0.14584E-01 0.97212E-02 0.14454E-01
+ 6 6 0.17777E-03 -0.20925E-02 0.17615E-03 -0.20725E-02
+ 6 -6 0.17777E-03 0.20925E-02 0.17615E-03 0.20725E-02
+ 7 0 -0.24944E-02 0.00000E+00 -0.24779E-02 -0.36297E-15
+ 7 1 -0.52073E-02 0.35798E-02 -0.51934E-02 0.35705E-02
+ 7 -1 0.52073E-02 0.35798E-02 0.51934E-02 0.35705E-02
+ 7 2 -0.24441E-05 0.12999E+00 -0.24336E-05 0.13004E+00
+ 7 -2 -0.24441E-05 -0.12999E+00 -0.24336E-05 -0.13004E+00
+ 7 3 0.12776E-02 0.87345E-03 0.12618E-02 0.86299E-03
+ 7 -3 -0.12776E-02 0.87345E-03 -0.12618E-02 0.86299E-03
+ 7 4 -0.24614E-02 0.36383E-03 -0.24619E-02 0.36473E-03
+ 7 -4 -0.24614E-02 -0.36383E-03 -0.24619E-02 -0.36473E-03
+ 7 5 0.27270E-02 -0.18647E-02 0.27463E-02 -0.18777E-02
+ 7 -5 -0.27270E-02 -0.18647E-02 -0.27463E-02 -0.18777E-02
+ 7 6 -0.44588E-05 0.11896E+00 -0.43905E-05 0.11900E+00
+ 7 -6 -0.44588E-05 -0.11896E+00 -0.43905E-05 -0.11900E+00
+ 7 7 0.47529E-02 0.32603E-02 0.47299E-02 0.32451E-02
+ 7 -7 -0.47529E-02 0.32603E-02 -0.47299E-02 0.32451E-02
+ 7 1 -0.52073E-02 0.35798E-02 -0.51934E-02 0.35705E-02
+ 7 -1 0.52073E-02 0.35798E-02 0.51934E-02 0.35705E-02
+ 7 2 -0.24441E-05 0.12999E+00 -0.24336E-05 0.13004E+00
+ 7 -2 -0.24441E-05 -0.12999E+00 -0.24336E-05 -0.13004E+00
+ 7 3 0.12776E-02 0.87345E-03 0.12618E-02 0.86299E-03
+ 7 -3 -0.12776E-02 0.87345E-03 -0.12618E-02 0.86299E-03
+ 7 4 -0.24614E-02 0.36383E-03 -0.24619E-02 0.36473E-03
+ 7 -4 -0.24614E-02 -0.36383E-03 -0.24619E-02 -0.36473E-03
+ 7 5 0.27270E-02 -0.18647E-02 0.27463E-02 -0.18777E-02
+ 7 -5 -0.27270E-02 -0.18647E-02 -0.27463E-02 -0.18777E-02
+ 7 6 -0.44588E-05 0.11896E+00 -0.43905E-05 0.11900E+00
+ 7 -6 -0.44588E-05 -0.11896E+00 -0.43905E-05 -0.11900E+00
+ 7 7 0.47529E-02 0.32603E-02 0.47299E-02 0.32451E-02
+ 7 -7 -0.47529E-02 0.32603E-02 -0.47299E-02 0.32451E-02
+ 8 0 0.53106E-01 0.00000E+00 0.57371E-01 -0.10138E-13
+ 8 1 0.60284E-03 -0.95612E-03 0.53980E-03 -0.85395E-03
+ 8 -1 -0.60284E-03 -0.95612E-03 -0.53980E-03 -0.85395E-03
+ 8 2 0.10526E-03 0.31593E-02 0.11561E-03 0.34994E-02
+ 8 -2 0.10526E-03 -0.31593E-02 0.11561E-03 -0.34994E-02
+ 8 3 -0.88038E-03 -0.12324E-02 -0.11229E-02 -0.16019E-02
+ 8 -3 0.88038E-03 -0.12324E-02 0.11229E-02 -0.16019E-02
+ 8 4 0.19519E-01 0.89370E-05 0.21119E-01 0.90015E-05
+ 8 -4 0.19519E-01 -0.89370E-05 0.21119E-01 -0.90015E-05
+ 8 5 -0.57363E-02 0.86032E-02 -0.61967E-02 0.92881E-02
+ 8 -5 0.57363E-02 0.86032E-02 0.61967E-02 0.92881E-02
+ 8 6 0.33165E-03 -0.14491E-02 0.33601E-03 -0.15039E-02
+ 8 -6 0.33165E-03 0.14491E-02 0.33601E-03 0.15039E-02
+ 8 7 -0.34186E-02 -0.50645E-02 -0.38978E-02 -0.57891E-02
+ 8 -7 0.34186E-02 -0.50645E-02 0.38978E-02 -0.57891E-02
+ 8 8 0.30053E-01 -0.14159E-05 0.32479E-01 -0.21506E-05
+ 8 -8 0.30053E-01 0.14159E-05 0.32479E-01 0.21506E-05
+ 8 1 0.60284E-03 -0.95612E-03 0.53980E-03 -0.85395E-03
+ 8 -1 -0.60284E-03 -0.95612E-03 -0.53980E-03 -0.85395E-03
+ 8 2 0.10526E-03 0.31593E-02 0.11561E-03 0.34994E-02
+ 8 -2 0.10526E-03 -0.31593E-02 0.11561E-03 -0.34994E-02
+ 8 3 -0.88038E-03 -0.12324E-02 -0.11229E-02 -0.16019E-02
+ 8 -3 0.88038E-03 -0.12324E-02 0.11229E-02 -0.16019E-02
+ 8 4 0.19519E-01 0.89370E-05 0.21119E-01 0.90015E-05
+ 8 -4 0.19519E-01 -0.89370E-05 0.21119E-01 -0.90015E-05
+ 8 5 -0.57363E-02 0.86032E-02 -0.61967E-02 0.92881E-02
+ 8 -5 0.57363E-02 0.86032E-02 0.61967E-02 0.92881E-02
+ 8 6 0.33165E-03 -0.14491E-02 0.33601E-03 -0.15039E-02
+ 8 -6 0.33165E-03 0.14491E-02 0.33601E-03 0.15039E-02
+ 8 7 -0.34186E-02 -0.50645E-02 -0.38978E-02 -0.57891E-02
+ 8 -7 0.34186E-02 -0.50645E-02 0.38978E-02 -0.57891E-02
+ 8 8 0.30053E-01 -0.14159E-05 0.32479E-01 -0.21506E-05
+ 8 -8 0.30053E-01 0.14159E-05 0.32479E-01 0.21506E-05
+
+ integral of pseudo charge density inside the slab= 0.000000 0.000000
+
+ coulomb potential in the interstitial region:
+
+ density-coulomb potential integrals
+
+
+ interstitial : 0.7802325440
+
+ muffin tin spheres : -845.1789649400
+
+ total density-coulomb potenti -844.3987323960
+ wrtdop title:alpha Si ordered*
+
+ interstitial potential average (vbar) = -0.027897
+
+ 999idsprs in starting of nmtxad= 0
+
+ density-effective potential integrals for spin 1
+
+
+ interstitial : -0.4750096500
+
+ muffin tin spheres : -897.8341910756
+
+ total density-effective poten -898.3092007256
+
+ charge density-energy density integrals
+
+
+ interstitial : -0.9792861569
+
+ muffin tin spheres : -40.7654634416
+
+ total charge density-energy d -41.7447495985
+ vgen: pottot deleted
+ wrtdop title:alpha Si ordered*
+ IT= 6 ISEC1= 99 standard diagonalization
+ Atom 1 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1340
+ Atom 1 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0501
+ Atom 1 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2440
+ Atom 1 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4118
+ Atom 2 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1340
+ Atom 2 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0501
+ Atom 2 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2440
+ Atom 2 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4118
+
+
+ wavefunction parameters for atom type 1:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13395 4.7801586E-01 -2.4463786E-01 2 -3.1232305E-01 -7.4530066E-01 2 1.0766282E-01 4.3267158E-01
+ 1 0.05012 -5.5349722E-01 9.9398691E-02 1 2.6598969E-01 7.3396504E-01 2 7.9518203E-02 4.3268664E-01
+ 2 0.24399 6.4440302E-01 1.6346697E-01 0 -2.3289146E-01 -7.3052762E-01 1 6.5174840E-02 4.3268414E-01
+ 3 0.41177 8.3800486E-01 7.5546527E-01 0 -1.2158312E-01 -6.2592781E-01 1 1.3121797E-02 4.3267873E-01
+ 4 0.41177 9.7736625E-01 1.4626933E+00 0 -8.2131903E-02 -5.6560371E-01 1 4.9165923E-03 4.3266820E-01
+ 5 0.41177 1.0889908E+00 2.2153929E+00 0 -6.1660613E-02 -5.2273902E-01 1 2.3795145E-03 4.3265549E-01
+ 6 0.41177 1.1859754E+00 3.0206311E+00 0 -4.8925068E-02 -4.8940728E-01 1 1.3189661E-03 4.3264038E-01
+ 7 0.41177 1.2734329E+00 3.8786723E+00 0 -4.0219824E-02 -4.6223270E-01 1 7.9808166E-04 4.3262283E-01
+ 8 0.41177 1.3539871E+00 4.7881105E+00 0 -3.3904738E-02 -4.3940036E-01 1 5.1413166E-04 4.3260278E-01
+
+
+ wavefunction parameters for atom type 2:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13395 4.7801585E-01 -2.4463787E-01 2 -3.1232305E-01 -7.4530066E-01 2 1.0766282E-01 4.3267158E-01
+ 1 0.05012 -5.5349722E-01 9.9398701E-02 1 2.6598969E-01 7.3396504E-01 2 7.9518205E-02 4.3268664E-01
+ 2 0.24399 6.4440301E-01 1.6346696E-01 0 -2.3289147E-01 -7.3052763E-01 1 6.5174841E-02 4.3268414E-01
+ 3 0.41177 8.3800486E-01 7.5546526E-01 0 -1.2158312E-01 -6.2592781E-01 1 1.3121797E-02 4.3267873E-01
+ 4 0.41177 9.7736625E-01 1.4626933E+00 0 -8.2131903E-02 -5.6560371E-01 1 4.9165923E-03 4.3266820E-01
+ 5 0.41177 1.0889908E+00 2.2153929E+00 0 -6.1660613E-02 -5.2273902E-01 1 2.3795145E-03 4.3265549E-01
+ 6 0.41177 1.1859754E+00 3.0206311E+00 0 -4.8925068E-02 -4.8940728E-01 1 1.3189661E-03 4.3264038E-01
+ 7 0.41177 1.2734329E+00 3.8786723E+00 0 -4.0219824E-02 -4.6223270E-01 1 7.9808166E-04 4.3262283E-01
+ 8 0.41177 1.3539871E+00 4.7881105E+00 0 -3.3904738E-02 -4.3940036E-01 1 5.1413166E-04 4.3260278E-01
+
+
+ k=( 0.444444 0.444444 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153150 -0.031190 0.159451 0.164024 0.258683
+ 0.324657 0.329953 0.487739
+
+
+ k=( 0.333333 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155679 -0.016526 0.134529 0.147271 0.282855
+ 0.327120 0.355515 0.456918
+
+
+ k=( 0.222222 0.444444 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149478 -0.001416 0.095682 0.126974 0.263673
+ 0.363175 0.395760 0.410794
+
+
+ k=( 0.111111 0.444444 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133755 -0.013459 0.094362 0.110580 0.240105
+ 0.284645 0.479344 0.481315
+
+
+ k=( 0.000000 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108916 -0.046340 0.102399 0.107714 0.228054
+ 0.244499 0.544589 0.545384
+
+
+ k=( -0.111111 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085459 -0.069767 0.085832 0.103708 0.233562
+ 0.270622 0.542753 0.551725
+
+
+ k=( 0.222222 0.555556 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107636 -0.042735 0.061617 0.114305 0.246385
+ 0.343069 0.468600 0.471807
+
+
+ k=( 0.333333 0.555556 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128101 -0.032707 0.076775 0.132323 0.268803
+ 0.386941 0.397839 0.434919
+
+
+ k=( 0.555556 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143441 -0.035675 0.125287 0.151999 0.282928
+ 0.327870 0.346613 0.501258
+
+
+ k=( 0.444444 0.333333 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155721 -0.016335 0.132601 0.149067 0.283331
+ 0.328104 0.353811 0.455820
+
+
+ k=( 0.333333 0.333333 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165015 -0.000007 0.121413 0.167103 0.290286
+ 0.337004 0.339326 0.476583
+
+
+ k=( 0.222222 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164505 0.017793 0.096504 0.146966 0.304085
+ 0.336338 0.384400 0.403253
+
+
+ k=( 0.111111 0.333333 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153653 0.012769 0.095061 0.119121 0.273346
+ 0.310860 0.402827 0.466593
+
+
+ k=( 0.000000 0.333333 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132771 -0.016219 0.090716 0.116109 0.245317
+ 0.279295 0.480075 0.483818
+
+
+ k=( -0.111111 0.333333 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104025 -0.048372 0.083818 0.094400 0.265707
+ 0.280026 0.470736 0.536074
+
+
+ k=( -0.222222 0.333333 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.089884 -0.059185 0.061421 0.092721 0.277110
+ 0.343776 0.449112 0.458177
+
+
+ k=( 0.666667 0.333333 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114234 -0.035764 0.057410 0.109707 0.295024
+ 0.369643 0.431943 0.447819
+
+
+ k=( 0.555556 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138004 -0.025600 0.090786 0.132880 0.309009
+ 0.319172 0.402907 0.446770
+
+
+ k=( 0.444444 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149538 -0.000924 0.093867 0.128267 0.264955
+ 0.361860 0.395767 0.409525
+
+
+ k=( 0.333333 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164513 0.018006 0.095701 0.147649 0.304434
+ 0.337172 0.383757 0.401302
+
+
+ k=( 0.222222 0.222222 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169307 0.026977 0.085314 0.166458 0.303775
+ 0.364826 0.374889 0.419139
+
+
+ k=( 0.111111 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163492 0.011953 0.101006 0.146796 0.310964
+ 0.336059 0.378102 0.407422
+
+
+ k=( 0.000000 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147376 -0.008985 0.095012 0.133107 0.270690
+ 0.356126 0.397683 0.412358
+
+
+ k=( -0.111111 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122308 -0.030652 0.069281 0.113340 0.291094
+ 0.346735 0.390379 0.479210
+
+
+ k=( -0.222222 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093289 -0.054880 0.059342 0.085666 0.343792
+ 0.355388 0.374730 0.436303
+
+
+ k=( 0.666667 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097412 -0.048649 0.061615 0.081014 0.346151
+ 0.350119 0.373453 0.440645
+
+
+ k=( 0.555556 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125807 -0.022025 0.070817 0.106003 0.286425
+ 0.351741 0.385363 0.480743
+
+
+ k=( 0.444444 0.111111 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133787 -0.013266 0.093069 0.111633 0.241216
+ 0.283632 0.478438 0.480984
+
+
+ k=( 0.333333 0.111111 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153630 0.012585 0.095302 0.119099 0.273520
+ 0.310584 0.402873 0.466409
+
+
+ k=( 0.222222 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163464 0.011642 0.101917 0.146173 0.310560
+ 0.335301 0.378718 0.409168
+
+
+ k=( 0.111111 0.111111 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162887 -0.008536 0.128890 0.164748 0.292800
+ 0.338648 0.348996 0.472842
+
+
+ k=( 0.000000 0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152344 -0.026364 0.133521 0.154636 0.287921
+ 0.333227 0.355879 0.450078
+
+
+ k=( -0.111111 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133200 -0.037252 0.089892 0.141467 0.310676
+ 0.328780 0.400508 0.440807
+
+
+ k=( -0.222222 0.111111 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108003 -0.047466 0.056488 0.116608 0.300784
+ 0.373592 0.424653 0.444561
+
+
+ k=( 0.666667 0.111111 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083516 -0.066720 0.057513 0.097791 0.283063
+ 0.337920 0.447337 0.459076
+
+
+ k=( 0.555556 0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105821 -0.045161 0.084762 0.091619 0.267601
+ 0.278672 0.465248 0.535559
+
+
+ k=( 0.444444 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108771 -0.046639 0.103358 0.106992 0.228491
+ 0.243965 0.544716 0.545223
+
+
+ k=( 0.333333 0.000000 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132634 -0.016818 0.092178 0.115325 0.244296
+ 0.280040 0.480004 0.485131
+
+
+ k=( 0.222222 0.000000 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147268 -0.009615 0.096673 0.132165 0.269323
+ 0.357208 0.397470 0.414055
+
+
+ k=( 0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152284 -0.026589 0.134802 0.153572 0.287446
+ 0.331660 0.358092 0.451202
+
+
+ k=( 0.000000 0.000000 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148514 -0.042465 0.160203 0.169267 0.262247
+ 0.326492 0.337245 0.491921
+
+
+ k=( -0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137843 -0.048062 0.125784 0.158423 0.287162
+ 0.332455 0.348820 0.505726
+
+
+ k=( 0.222222 0.000000 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122374 -0.045013 0.078016 0.137802 0.274829
+ 0.389084 0.399701 0.428556
+
+
+ k=( 0.333333 0.000000 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102546 -0.051137 0.059963 0.119239 0.252311
+ 0.337348 0.468711 0.474320
+
+
+ k=( 0.555556 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.078342 -0.077231 0.081366 0.108367 0.239553
+ 0.264844 0.538669 0.551524
+
+
+ k=( 0.444444 -0.111111 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083974 -0.071441 0.085058 0.104680 0.234778
+ 0.269391 0.541853 0.551837
+
+
+ k=( 0.333333 -0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103470 -0.049369 0.084314 0.094482 0.265913
+ 0.279641 0.471866 0.536211
+
+
+ k=( 0.222222 -0.111111 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122001 -0.031540 0.070060 0.113334 0.289629
+ 0.348040 0.391445 0.479387
+
+
+ k=( 0.111111 -0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133034 -0.037632 0.089850 0.141856 0.309930
+ 0.329444 0.400312 0.441969
+
+
+ k=( 0.000000 -0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137785 -0.048128 0.124601 0.159786 0.287619
+ 0.334014 0.346347 0.505580
+
+
+ k=( 0.111111 0.111111 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138022 -0.047868 0.130585 0.152962 0.285961
+ 0.330371 0.353531 0.506352
+
+
+ k=( 0.222222 0.111111 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133720 -0.036667 0.095476 0.134864 0.314042
+ 0.321142 0.407517 0.441376
+
+
+ k=( 0.333333 0.111111 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123114 -0.029237 0.072801 0.108676 0.290800
+ 0.347919 0.386460 0.483900
+
+
+ k=( 0.444444 0.111111 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105036 -0.046615 0.084914 0.092328 0.267023
+ 0.278996 0.467598 0.535964
+
+
+ k=( 0.555556 0.222222 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107370 -0.043008 0.060490 0.115399 0.247666
+ 0.341820 0.466997 0.471987
+
+
+ k=( 0.333333 -0.222222 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088691 -0.060698 0.060699 0.093774 0.278327
+ 0.342521 0.448334 0.458837
+
+
+ k=( 0.222222 -0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092222 -0.056418 0.059149 0.086387 0.344391
+ 0.355154 0.375176 0.435448
+
+
+ k=( 0.111111 -0.222222 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107629 -0.048001 0.055988 0.117261 0.302262
+ 0.371848 0.424212 0.444660
+
+
+ k=( 0.000000 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122286 -0.044980 0.076801 0.138870 0.276287
+ 0.388555 0.397721 0.428292
+
+
+ k=( 0.111111 0.222222 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133715 -0.036532 0.094078 0.136231 0.313800
+ 0.322579 0.405817 0.440370
+
+
+ k=( 0.222222 0.222222 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139028 -0.021512 0.074286 0.147484 0.284946
+ 0.388393 0.391152 0.464202
+
+
+ k=( 0.333333 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136324 -0.012433 0.063012 0.127648 0.315671
+ 0.353400 0.384374 0.457908
+
+
+ k=( 0.444444 0.222222 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125274 -0.023306 0.069504 0.108445 0.285879
+ 0.351717 0.388030 0.477994
+
+
+ k=( 0.555556 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.127982 -0.032740 0.075381 0.133692 0.270127
+ 0.386034 0.396341 0.434598
+
+
+ k=( 0.333333 0.666667 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113920 -0.036285 0.056794 0.110551 0.296408
+ 0.368007 0.431142 0.448289
+
+
+ k=( 0.222222 0.666667 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096695 -0.049775 0.061070 0.082013 0.345067
+ 0.351827 0.373701 0.439737
+
+
+ k=( 0.111111 0.666667 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.081956 -0.068415 0.056764 0.098632 0.284365
+ 0.336702 0.447419 0.458804
+
+
+ k=( 0.000000 0.333333 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102468 -0.051010 0.058773 0.120081 0.253705
+ 0.336167 0.467622 0.473870
+
+
+ k=( 0.111111 0.333333 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123141 -0.028922 0.071276 0.109888 0.292037
+ 0.346616 0.386641 0.482466
+
+
+ k=( 0.222222 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136343 -0.012343 0.062943 0.127619 0.315791
+ 0.353022 0.384687 0.458158
+
+
+ k=( 0.333333 0.333333 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141022 -0.014327 0.068640 0.148346 0.285150
+ 0.382729 0.384239 0.470246
+
+
+ k=( 0.444444 0.333333 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137686 -0.026092 0.087857 0.136556 0.306959
+ 0.323412 0.399068 0.446944
+
+
+ k=( 0.444444 0.555556 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143387 -0.035735 0.123663 0.153857 0.283369
+ 0.328698 0.344843 0.501183
+
+
+ k=( 0.333333 0.555556 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137878 -0.025925 0.090626 0.133361 0.307854
+ 0.320260 0.402773 0.447866
+
+
+ k=( 0.222222 0.555556 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125609 -0.022693 0.071510 0.105919 0.284999
+ 0.353234 0.386301 0.480860
+
+
+ k=( 0.111111 0.555556 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105572 -0.045593 0.084158 0.092453 0.266754
+ 0.279466 0.466368 0.535590
+
+
+ k=( 0.000000 0.555556 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079329 -0.076143 0.080408 0.109104 0.240875
+ 0.263673 0.537702 0.551349
+
+
+ k=( 0.111111 0.444444 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105181 -0.046318 0.084300 0.092739 0.266487
+ 0.279612 0.467543 0.535773
+
+
+ k=( 0.222222 0.444444 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125343 -0.023330 0.070830 0.107157 0.284744
+ 0.353209 0.387640 0.479448
+
+
+ k=( 0.333333 0.444444 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137720 -0.026172 0.089155 0.135194 0.306920
+ 0.322311 0.400820 0.447962
+
+
+ k=( 0.444444 0.444444 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143334 -0.035795 0.122272 0.155460 0.283831
+ 0.330073 0.342515 0.501144
+
+
+ k=( 0.444444 0.444444 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155765 -0.016131 0.131042 0.150461 0.283818
+ 0.329443 0.351740 0.454757
+
+
+ k=( 0.333333 0.444444 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165117 0.000304 0.122567 0.165306 0.289929
+ 0.335752 0.341587 0.475959
+
+
+ k=( 0.222222 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164664 0.018474 0.097419 0.145123 0.304893
+ 0.334498 0.384501 0.404829
+
+
+ k=( 0.111111 0.444444 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153876 0.014019 0.094719 0.118155 0.273717
+ 0.310865 0.401476 0.466822
+
+
+ k=( 0.000000 0.444444 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133074 -0.015165 0.089723 0.116171 0.245530
+ 0.279311 0.479156 0.482571
+
+
+ k=( -0.111111 0.444444 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104421 -0.047667 0.083704 0.094120 0.265968
+ 0.279866 0.469623 0.536049
+
+
+ k=( -0.222222 0.444444 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.089836 -0.059255 0.061452 0.092720 0.277104
+ 0.343754 0.449498 0.457877
+
+
+ k=( 0.666667 0.444444 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114113 -0.035915 0.056878 0.110362 0.294921
+ 0.370568 0.432395 0.446855
+
+
+ k=( 0.555556 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137976 -0.025503 0.089393 0.134301 0.308898
+ 0.320457 0.401054 0.445848
+
+
+ k=( 0.444444 0.333333 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165218 0.000601 0.123921 0.163306 0.289607
+ 0.335500 0.342828 0.475705
+
+
+ k=( 0.333333 0.333333 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179832 0.017606 0.165575 0.170168 0.265865
+ 0.329563 0.334743 0.490786
+
+
+ k=( 0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184007 0.039554 0.149184 0.151022 0.287576
+ 0.330716 0.364962 0.405098
+
+
+ k=( 0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177225 0.049719 0.123038 0.130468 0.258704
+ 0.324953 0.404746 0.417202
+
+
+ k=( 0.000000 0.333333 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159680 0.022552 0.116107 0.121924 0.233527
+ 0.280643 0.469699 0.469897
+
+
+ k=( -0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132874 -0.016475 0.097256 0.110405 0.239532
+ 0.284434 0.481109 0.485945
+
+
+ k=( -0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105372 -0.047228 0.064211 0.114118 0.246158
+ 0.343039 0.472707 0.473939
+
+
+ k=( 0.666667 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113654 -0.035992 0.048784 0.126652 0.260498
+ 0.422416 0.445273 0.458830
+
+
+ k=( 0.555556 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141662 -0.012755 0.070136 0.145466 0.282410
+ 0.384374 0.386972 0.469711
+
+
+ k=( 0.444444 0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164830 0.019348 0.097637 0.143854 0.306193
+ 0.333367 0.383900 0.404514
+
+
+ k=( 0.333333 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184052 0.039933 0.147234 0.152489 0.287970
+ 0.331919 0.363426 0.403823
+
+
+ k=( 0.222222 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192765 0.061335 0.130232 0.182678 0.301772
+ 0.331908 0.343522 0.429036
+
+
+ k=( 0.111111 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190305 0.068583 0.120807 0.162292 0.293408
+ 0.343640 0.367265 0.389005
+
+
+ k=( 0.000000 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176726 0.045163 0.121239 0.136788 0.261721
+ 0.321138 0.406792 0.419319
+
+
+ k=( -0.111111 0.222222 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152991 0.009387 0.095025 0.122750 0.272239
+ 0.310713 0.406699 0.466525
+
+
+ k=( -0.222222 0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123329 -0.028958 0.073896 0.108066 0.284218
+ 0.353806 0.390027 0.482925
+
+
+ k=( 0.666667 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111956 -0.040832 0.059735 0.110261 0.294680
+ 0.375002 0.427991 0.446767
+
+
+ k=( 0.555556 0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137330 -0.009122 0.062918 0.125048 0.312959
+ 0.354348 0.384647 0.458830
+
+
+ k=( 0.444444 0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154074 0.015081 0.094775 0.117002 0.274287
+ 0.310598 0.400162 0.466931
+
+
+ k=( 0.333333 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177268 0.050295 0.121070 0.131756 0.259488
+ 0.324403 0.404391 0.416282
+
+
+ k=( 0.222222 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190300 0.068446 0.120934 0.162363 0.293451
+ 0.343710 0.367054 0.388812
+
+
+ k=( 0.111111 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192209 0.054935 0.136755 0.181115 0.304877
+ 0.338728 0.343409 0.424862
+
+
+ k=( 0.000000 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182903 0.031886 0.148732 0.158114 0.292723
+ 0.335565 0.365992 0.398198
+
+
+ k=( -0.111111 0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163007 0.010174 0.097955 0.152401 0.308063
+ 0.341658 0.378104 0.403037
+
+
+ k=( -0.222222 0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134827 -0.016842 0.062566 0.131586 0.319328
+ 0.351983 0.384251 0.457674
+
+
+ k=( -0.333333 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110266 -0.043395 0.056601 0.114356 0.301428
+ 0.367057 0.425622 0.447235
+
+
+ k=( 0.555556 0.111111 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124529 -0.025278 0.070348 0.108351 0.291202
+ 0.347320 0.384865 0.481764
+
+
+ k=( 0.444444 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133239 -0.014728 0.090207 0.115444 0.244715
+ 0.280092 0.478112 0.482706
+
+
+ k=( 0.333333 0.000000 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159655 0.022325 0.117163 0.121159 0.233669
+ 0.280392 0.469541 0.469894
+
+
+ k=( 0.222222 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176658 0.044294 0.123134 0.135991 0.261095
+ 0.321302 0.406823 0.420498
+
+
+ k=( 0.111111 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182848 0.031455 0.149586 0.157877 0.292365
+ 0.333898 0.367836 0.399451
+
+
+ k=( 0.000000 0.000000 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177994 0.008724 0.166771 0.175867 0.269734
+ 0.331402 0.341813 0.491604
+
+
+ k=( -0.111111 0.000000 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162560 -0.009422 0.124943 0.170614 0.293624
+ 0.337925 0.346885 0.472920
+
+
+ k=( -0.222222 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138009 -0.023696 0.071784 0.151889 0.288610
+ 0.384304 0.389153 0.464794
+
+
+ k=( -0.333333 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109162 -0.043982 0.046805 0.132355 0.266781
+ 0.415520 0.439016 0.463487
+
+
+ k=( 0.555556 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104347 -0.047825 0.058218 0.119370 0.252464
+ 0.337291 0.465726 0.473317
+
+
+ k=( 0.444444 -0.111111 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104269 -0.047968 0.084199 0.093826 0.266465
+ 0.279288 0.469684 0.536244
+
+
+ k=( 0.333333 -0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132603 -0.017315 0.096935 0.111400 0.240439
+ 0.283385 0.481289 0.486682
+
+
+ k=( 0.222222 -0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152741 0.008079 0.095491 0.123673 0.272060
+ 0.310428 0.408016 0.466440
+
+
+ k=( 0.111111 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162814 0.009232 0.098020 0.153473 0.306973
+ 0.342485 0.378684 0.403401
+
+
+ k=( 0.000000 -0.111111 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162447 -0.009746 0.123985 0.172201 0.293987
+ 0.338083 0.345728 0.473959
+
+
+ k=( -0.111111 -0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152121 -0.027190 0.140590 0.148251 0.286121
+ 0.328762 0.362809 0.454764
+
+
+ k=( -0.222222 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133256 -0.037696 0.094915 0.136380 0.310465
+ 0.324409 0.406710 0.445286
+
+
+ k=( -0.333333 -0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108451 -0.047078 0.058582 0.114253 0.301185
+ 0.370329 0.422586 0.447726
+
+
+ k=( 0.555556 -0.111111 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083260 -0.067035 0.057584 0.097797 0.283044
+ 0.337871 0.448117 0.458521
+
+
+ k=( 0.444444 -0.222222 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088548 -0.060901 0.060779 0.093772 0.278311
+ 0.342464 0.449261 0.458136
+
+
+ k=( 0.333333 -0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104230 -0.049123 0.063949 0.115147 0.247362
+ 0.341811 0.472539 0.474701
+
+
+ k=( 0.222222 -0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122545 -0.030838 0.073676 0.109533 0.285201
+ 0.352614 0.391135 0.482622
+
+
+ k=( 0.111111 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134284 -0.018457 0.062691 0.132710 0.320874
+ 0.351456 0.383972 0.457287
+
+
+ k=( 0.000000 -0.222222 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137658 -0.024477 0.071167 0.153108 0.290088
+ 0.383030 0.388192 0.465444
+
+
+ k=( -0.111111 -0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133085 -0.037941 0.093503 0.138106 0.309720
+ 0.326268 0.404827 0.445428
+
+
+ k=( -0.222222 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122692 -0.045007 0.082181 0.133809 0.271072
+ 0.391115 0.404021 0.430175
+
+
+ k=( 0.333333 0.222222 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109533 -0.045534 0.060579 0.111732 0.297306
+ 0.374876 0.423483 0.448181
+
+
+ k=( 0.444444 0.222222 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095695 -0.051386 0.061016 0.082763 0.346821
+ 0.350207 0.374324 0.439070
+
+
+ k=( 0.444444 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113663 -0.036620 0.055780 0.111838 0.296168
+ 0.369840 0.431976 0.446656
+
+
+ k=( 0.333333 0.666667 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112779 -0.037654 0.048443 0.127837 0.261775
+ 0.420733 0.443901 0.459649
+
+
+ k=( 0.222222 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110690 -0.043215 0.059534 0.111676 0.295884
+ 0.375834 0.426257 0.446283
+
+
+ k=( 0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108935 -0.045800 0.056528 0.115572 0.302732
+ 0.367773 0.424189 0.446453
+
+
+ k=( 0.000000 -0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108194 -0.045596 0.046491 0.133283 0.268194
+ 0.414139 0.437641 0.465405
+
+
+ k=( -0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107993 -0.047662 0.057502 0.115515 0.302619
+ 0.369429 0.422670 0.446678
+
+
+ k=( 0.222222 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109447 -0.045583 0.059983 0.112355 0.297252
+ 0.375737 0.423967 0.447045
+
+
+ k=( 0.333333 0.333333 0.666667): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111883 -0.039330 0.048170 0.128901 0.263152
+ 0.418948 0.442431 0.460998
+
+
+ k=( 0.444444 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113346 -0.037148 0.055254 0.112580 0.297642
+ 0.368101 0.431035 0.447346
+
+
+ k=( 0.444444 0.555556 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137816 -0.025748 0.087939 0.136138 0.307832
+ 0.322596 0.399169 0.445924
+
+
+ k=( 0.333333 0.555556 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141344 -0.013528 0.069329 0.146973 0.283717
+ 0.383305 0.385902 0.469763
+
+
+ k=( 0.222222 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136849 -0.010685 0.062849 0.126381 0.314315
+ 0.353628 0.384785 0.458603
+
+
+ k=( 0.111111 0.555556 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123856 -0.026937 0.070042 0.109743 0.292232
+ 0.346294 0.385860 0.481398
+
+
+ k=( 0.000000 0.555556 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103396 -0.049324 0.057899 0.120148 0.253781
+ 0.336130 0.466094 0.473424
+
+
+ k=( -0.111111 0.555556 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.081835 -0.068557 0.056791 0.098635 0.284357
+ 0.336684 0.447704 0.458603
+
+
+ k=( 0.222222 0.444444 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095837 -0.051133 0.060810 0.082832 0.345544
+ 0.351737 0.374140 0.438922
+
+
+ k=( 0.333333 0.444444 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113482 -0.036965 0.055738 0.111946 0.297781
+ 0.367191 0.430657 0.448012
+
+
+ k=( 0.555556 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.127871 -0.032755 0.074082 0.134919 0.271552
+ 0.385275 0.394534 0.434395
+
+
+ k=( 0.444444 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149605 -0.000377 0.092139 0.129389 0.266316
+ 0.360412 0.396203 0.407921
+
+
+ k=( 0.333333 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164684 0.018940 0.095725 0.146516 0.305621
+ 0.336117 0.383158 0.401044
+
+
+ k=( 0.222222 0.444444 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169581 0.028718 0.085012 0.164911 0.302366
+ 0.366415 0.374211 0.419683
+
+
+ k=( 0.111111 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163882 0.014070 0.099980 0.145859 0.310747
+ 0.335255 0.378639 0.406043
+
+
+ k=( 0.000000 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147912 -0.006792 0.093012 0.133316 0.270798
+ 0.356091 0.397319 0.410431
+
+
+ k=( -0.111111 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123032 -0.028706 0.068117 0.113188 0.291248
+ 0.346419 0.389643 0.478083
+
+
+ k=( -0.222222 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094173 -0.053592 0.059631 0.084937 0.343462
+ 0.355153 0.374427 0.437260
+
+
+ k=( 0.666667 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097335 -0.048794 0.061752 0.080960 0.347763
+ 0.348371 0.373544 0.440740
+
+
+ k=( 0.555556 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125757 -0.021932 0.069413 0.107296 0.287657
+ 0.350154 0.385765 0.479307
+
+
+ k=( 0.444444 0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164842 0.019601 0.096739 0.144570 0.306573
+ 0.334150 0.383209 0.402673
+
+
+ k=( 0.333333 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184098 0.040346 0.145846 0.153341 0.288355
+ 0.333400 0.361617 0.402582
+
+
+ k=( 0.222222 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192847 0.062050 0.130951 0.180691 0.301482
+ 0.333689 0.342528 0.428645
+
+
+ k=( 0.111111 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190427 0.070320 0.120332 0.160659 0.293827
+ 0.343144 0.366601 0.389286
+
+
+ k=( 0.000000 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176895 0.046974 0.119140 0.136908 0.261929
+ 0.321459 0.406026 0.417766
+
+
+ k=( -0.111111 0.333333 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153216 0.010570 0.094649 0.121900 0.272581
+ 0.310721 0.405403 0.466513
+
+
+ k=( -0.222222 0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123601 -0.028365 0.074640 0.106832 0.284442
+ 0.353802 0.388762 0.484289
+
+
+ k=( 0.666667 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112048 -0.040761 0.060338 0.109610 0.294737
+ 0.374092 0.427484 0.448022
+
+
+ k=( 0.555556 0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137319 -0.009179 0.062964 0.125065 0.312899
+ 0.354569 0.384447 0.458693
+
+
+ k=( 0.444444 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169850 0.030434 0.084841 0.163216 0.301139
+ 0.367839 0.373653 0.420189
+
+
+ k=( 0.333333 0.222222 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192928 0.062715 0.131910 0.178499 0.301277
+ 0.336006 0.340947 0.428368
+
+
+ k=( 0.222222 0.222222 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205752 0.086583 0.177149 0.181893 0.279115
+ 0.328129 0.332608 0.438991
+
+
+ k=( 0.111111 0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207291 0.108138 0.160661 0.168244 0.285455
+ 0.332503 0.359422 0.385790
+
+
+ k=( 0.000000 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197406 0.094562 0.142371 0.149505 0.254430
+ 0.336447 0.397281 0.398239
+
+
+ k=( -0.111111 0.222222 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176728 0.044594 0.128979 0.130262 0.258010
+ 0.323748 0.407233 0.421806
+
+
+ k=( -0.222222 0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147941 -0.007858 0.101687 0.126390 0.263269
+ 0.362347 0.397757 0.416623
+
+
+ k=( -0.333333 0.222222 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125170 -0.039916 0.081681 0.131678 0.268506
+ 0.390026 0.403515 0.432929
+
+
+ k=( 0.555556 0.222222 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140512 -0.017112 0.073622 0.144969 0.282281
+ 0.387023 0.391746 0.466523
+
+
+ k=( 0.444444 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164241 0.015873 0.100001 0.144132 0.310342
+ 0.333547 0.379789 0.406393
+
+
+ k=( 0.333333 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190542 0.071904 0.120192 0.158883 0.294359
+ 0.342631 0.365787 0.389425
+
+
+ k=( 0.222222 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207314 0.108747 0.161712 0.166392 0.285748
+ 0.333273 0.358291 0.385101
+
+
+ k=( 0.111111 0.111111 0.222222): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212926 0.121922 0.157269 0.195859 0.312880
+ 0.317224 0.323077 0.399260
+
+
+ k=( 0.000000 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207018 0.101076 0.165731 0.170768 0.287446
+ 0.334564 0.359082 0.384643
+
+
+ k=( -0.111111 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189941 0.064174 0.120960 0.167763 0.292064
+ 0.343935 0.370139 0.388922
+
+
+ k=( -0.222222 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163358 0.011578 0.098921 0.150456 0.304036
+ 0.338571 0.382849 0.408270
+
+
+ k=( -0.333333 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134985 -0.033407 0.092289 0.136665 0.307463
+ 0.324920 0.404105 0.448015
+
+
+ k=( 0.555556 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135698 -0.031718 0.093066 0.134279 0.312621
+ 0.320187 0.405087 0.442042
+
+
+ k=( 0.444444 0.000000 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148335 -0.005240 0.092677 0.132570 0.269550
+ 0.357232 0.396574 0.410273
+
+
+ k=( 0.333333 0.000000 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176994 0.047873 0.119013 0.136185 0.261520
+ 0.321971 0.405213 0.417465
+
+
+ k=( 0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197400 0.094189 0.143686 0.148655 0.254506
+ 0.336222 0.397346 0.397990
+
+
+ k=( 0.111111 0.000000 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206989 0.100318 0.165296 0.172301 0.287207
+ 0.333666 0.360101 0.385075
+
+
+ k=( 0.000000 0.000000 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205135 0.077872 0.179326 0.188737 0.283663
+ 0.328517 0.336947 0.435207
+
+
+ k=( -0.111111 0.000000 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191956 0.053115 0.133887 0.187587 0.305234
+ 0.332441 0.347858 0.425633
+
+
+ k=( -0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168481 0.022284 0.085521 0.171460 0.307046
+ 0.361318 0.376757 0.417630
+
+
+ k=( -0.333333 0.000000 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138856 -0.020852 0.069612 0.152253 0.288683
+ 0.381314 0.386982 0.467600
+
+
+ k=( 0.555556 0.000000 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124621 -0.039970 0.074824 0.138263 0.275011
+ 0.386189 0.395941 0.430876
+
+
+ k=( 0.444444 -0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123438 -0.027685 0.067796 0.112992 0.289928
+ 0.347443 0.389980 0.477101
+
+
+ k=( 0.333333 -0.111111 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153192 0.010394 0.094859 0.121902 0.272747
+ 0.310453 0.405451 0.466322
+
+
+ k=( 0.222222 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176603 0.043411 0.128939 0.131560 0.258574
+ 0.322856 0.407675 0.422405
+
+
+ k=( 0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189812 0.062540 0.121499 0.169284 0.291766
+ 0.343938 0.371011 0.388802
+
+
+ k=( 0.000000 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191869 0.052425 0.133356 0.189373 0.305574
+ 0.330729 0.348810 0.426050
+
+
+ k=( -0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182695 0.030344 0.151335 0.157691 0.291256
+ 0.330235 0.372084 0.403372
+
+
+ k=( -0.222222 -0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162918 0.009142 0.101058 0.150127 0.306718
+ 0.338115 0.380712 0.410380
+
+
+ k=( -0.333333 -0.111111 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134795 -0.016978 0.062665 0.131636 0.319087
+ 0.352631 0.383780 0.457223
+
+
+ k=( -0.444444 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109734 -0.043995 0.054668 0.116740 0.300867
+ 0.370458 0.427533 0.444729
+
+
+ k=( 0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094014 -0.053860 0.059815 0.084888 0.343987
+ 0.354331 0.374661 0.437400
+
+
+ k=( 0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123096 -0.029672 0.075167 0.107092 0.285664
+ 0.352582 0.388648 0.485241
+
+
+ k=( 0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147470 -0.009548 0.101868 0.127485 0.264432
+ 0.361007 0.398203 0.417270
+
+
+ k=( 0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162973 0.009702 0.099203 0.151968 0.304643
+ 0.339971 0.381702 0.407957
+
+
+ k=( 0.000000 -0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168196 0.020644 0.085855 0.172855 0.308519
+ 0.359762 0.377641 0.417029
+
+
+ k=( -0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162753 0.008511 0.100245 0.151787 0.306023
+ 0.339714 0.380656 0.409016
+
+
+ k=( -0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.146999 -0.011195 0.102151 0.128386 0.265684
+ 0.359652 0.398840 0.417703
+
+
+ k=( -0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122316 -0.031521 0.074932 0.108522 0.286731
+ 0.351345 0.389767 0.484924
+
+
+ k=( -0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093018 -0.055324 0.059625 0.085596 0.344691
+ 0.354001 0.375122 0.436519
+
+
+ k=( 0.444444 0.666667 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096480 -0.050171 0.061416 0.081888 0.347327
+ 0.349181 0.373973 0.439982
+
+
+ k=( 0.333333 0.666667 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110869 -0.043094 0.060731 0.110403 0.295996
+ 0.374060 0.425265 0.448681
+
+
+ k=( -0.222222 0.333333 -0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123960 -0.042446 0.081892 0.132820 0.269736
+ 0.390445 0.403898 0.431588
+
+
+ k=( 0.111111 -0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133967 -0.035794 0.092203 0.138267 0.308173
+ 0.326536 0.403517 0.446815
+
+
+ k=( 0.000000 -0.333333 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138090 -0.023062 0.070098 0.153294 0.290123
+ 0.381497 0.387114 0.466972
+
+
+ k=( -0.111111 -0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134272 -0.018508 0.062726 0.132730 0.320771
+ 0.351709 0.383800 0.457111
+
+
+ k=( -0.222222 -0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122037 -0.032094 0.074185 0.109730 0.286493
+ 0.351373 0.390989 0.483672
+
+
+ k=( -0.333333 -0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103058 -0.051011 0.063723 0.116057 0.248654
+ 0.340545 0.473410 0.474434
+
+
+ k=( -0.444444 -0.333333 0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087283 -0.062457 0.060107 0.094725 0.279603
+ 0.341154 0.448622 0.458678
+
+
+ k=( 0.444444 0.555556 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125489 -0.022576 0.068780 0.108502 0.287363
+ 0.350159 0.387088 0.477971
+
+
+ k=( 0.333333 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136819 -0.010832 0.062965 0.126426 0.314142
+ 0.354223 0.384268 0.458222
+
+
+ k=( 0.222222 0.555556 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139780 -0.019309 0.073914 0.146298 0.283549
+ 0.387449 0.391729 0.465258
+
+
+ k=( 0.111111 0.555556 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134722 -0.034048 0.092849 0.135986 0.312895
+ 0.322256 0.404568 0.440773
+
+
+ k=( 0.000000 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123442 -0.042434 0.075215 0.139104 0.276376
+ 0.387026 0.395832 0.429562
+
+
+ k=( 0.111111 0.444444 -0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108540 -0.046219 0.055072 0.117330 0.302310
+ 0.370253 0.425668 0.444673
+
+
+ k=( 0.222222 0.444444 -0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092112 -0.056591 0.059251 0.086364 0.344736
+ 0.354622 0.375330 0.435526
+
+
+ k=( 0.333333 0.444444 -0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087384 -0.062318 0.060059 0.094725 0.279613
+ 0.341189 0.448089 0.459070
+
+
+ k=( 0.555556 0.555556 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107139 -0.043206 0.059399 0.116377 0.249034
+ 0.340516 0.465804 0.471800
+
+
+ k=( 0.444444 0.444444 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133839 -0.012986 0.091797 0.112560 0.242372
+ 0.282613 0.478471 0.479724
+
+
+ k=( 0.333333 0.444444 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153838 0.013717 0.095127 0.118104 0.274004
+ 0.310415 0.401546 0.466533
+
+
+ k=( 0.222222 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163831 0.013446 0.101856 0.144554 0.309930
+ 0.333765 0.379894 0.409539
+
+
+ k=( 0.111111 0.444444 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163433 -0.006539 0.128592 0.163483 0.291831
+ 0.337006 0.349394 0.472948
+
+
+ k=( 0.000000 0.444444 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153107 -0.024133 0.131669 0.155098 0.287341
+ 0.333321 0.353684 0.450244
+
+
+ k=( -0.111111 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134215 -0.034766 0.088667 0.141260 0.309847
+ 0.328361 0.399262 0.441163
+
+
+ k=( -0.222222 0.444444 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109259 -0.045155 0.056036 0.116043 0.299308
+ 0.373796 0.426806 0.444144
+
+
+ k=( 0.666667 0.444444 0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084877 -0.065202 0.058227 0.096967 0.281714
+ 0.339192 0.447690 0.458948
+
+
+ k=( 0.555556 0.444444 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105737 -0.045338 0.085208 0.091295 0.267984
+ 0.278241 0.465278 0.535671
+
+
+ k=( 0.444444 0.333333 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154060 0.014964 0.094938 0.116975 0.274397
+ 0.310426 0.400187 0.466824
+
+
+ k=( 0.333333 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177317 0.050984 0.119201 0.132800 0.260273
+ 0.323878 0.404350 0.415077
+
+
+ k=( 0.222222 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190418 0.070087 0.120554 0.160766 0.293901
+ 0.343264 0.366249 0.388982
+
+
+ k=( 0.111111 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192404 0.056838 0.136266 0.179491 0.303852
+ 0.338726 0.342915 0.425379
+
+
+ k=( 0.000000 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183188 0.033888 0.146609 0.158332 0.291985
+ 0.336267 0.363894 0.398089
+
+
+ k=( -0.111111 0.333333 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163402 0.012277 0.096836 0.151603 0.307709
+ 0.341067 0.378611 0.401522
+
+
+ k=( -0.222222 0.333333 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135347 -0.015258 0.062437 0.130507 0.317595
+ 0.352924 0.384232 0.457900
+
+
+ k=( -0.333333 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110704 -0.042795 0.057643 0.113096 0.299942
+ 0.367973 0.425749 0.448088
+
+
+ k=( 0.555556 0.333333 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124524 -0.025546 0.071868 0.107111 0.289908
+ 0.348801 0.384578 0.483193
+
+
+ k=( 0.444444 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164217 0.015561 0.100970 0.143445 0.309928
+ 0.332816 0.380430 0.408141
+
+
+ k=( 0.333333 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190539 0.071811 0.120283 0.158920 0.294387
+ 0.342680 0.365649 0.389312
+
+
+ k=( 0.222222 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207338 0.109488 0.162697 0.164451 0.286014
+ 0.334202 0.357063 0.384444
+
+
+ k=( 0.111111 0.222222 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212980 0.123942 0.156684 0.193799 0.312187
+ 0.319030 0.321969 0.399115
+
+
+ k=( 0.000000 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207105 0.103298 0.163722 0.170175 0.287289
+ 0.335146 0.357883 0.384218
+
+
+ k=( -0.111111 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190065 0.065783 0.120395 0.166365 0.292393
+ 0.343821 0.369200 0.388955
+
+
+ k=( -0.222222 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163522 0.012237 0.099702 0.148799 0.304692
+ 0.336945 0.382968 0.409678
+
+
+ k=( -0.333333 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135149 -0.033161 0.093715 0.134916 0.308137
+ 0.323104 0.406057 0.447878
+
+
+ k=( 0.555556 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135709 -0.031847 0.094519 0.132853 0.313045
+ 0.318558 0.406926 0.442940
+
+
+ k=( 0.444444 0.111111 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163969 -0.004541 0.128477 0.161971 0.290963
+ 0.336023 0.349106 0.473698
+
+
+ k=( 0.333333 0.111111 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192598 0.058747 0.135966 0.177629 0.302986
+ 0.339608 0.341452 0.425945
+
+
+ k=( 0.222222 0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213033 0.125912 0.156466 0.191401 0.312237
+ 0.320147 0.320860 0.398923
+
+
+ k=( 0.111111 0.111111 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222568 0.163128 0.191186 0.196374 0.293848
+ 0.311883 0.315470 0.365445
+
+
+ k=( 0.000000 0.111111 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220531 0.163726 0.176904 0.187397 0.283192
+ 0.332072 0.335833 0.357074
+
+
+ k=( -0.111111 0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207035 0.101705 0.160121 0.176600 0.285479
+ 0.331104 0.362894 0.387067
+
+
+ k=( -0.222222 0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183173 0.033564 0.149034 0.157161 0.289083
+ 0.328985 0.371171 0.405654
+
+
+ k=( -0.333333 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153546 -0.023123 0.140272 0.146042 0.284058
+ 0.326762 0.362088 0.457172
+
+
+ k=( 0.555556 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140404 -0.042797 0.130330 0.150571 0.284048
+ 0.328093 0.353161 0.504372
+
+
+ k=( 0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153793 -0.022130 0.131133 0.154417 0.286357
+ 0.331780 0.353776 0.451446
+
+
+ k=( 0.333333 0.000000 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183416 0.035465 0.145722 0.157896 0.290979
+ 0.335197 0.363712 0.399204
+
+
+ k=( 0.222222 0.000000 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207162 0.104736 0.162442 0.169950 0.286946
+ 0.334766 0.357756 0.384224
+
+
+ k=( 0.111111 0.000000 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220529 0.162640 0.178926 0.186568 0.283152
+ 0.332692 0.335095 0.357016
+
+
+ k=( 0.000000 0.000000 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222435 0.152215 0.194996 0.205538 0.299505
+ 0.308712 0.314764 0.362884
+
+
+ k=( -0.111111 0.000000 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212763 0.117205 0.156987 0.203098 0.310098
+ 0.317529 0.325359 0.399618
+
+
+ k=( -0.222222 0.000000 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192182 0.055564 0.131410 0.188280 0.303871
+ 0.329649 0.348008 0.427345
+
+
+ k=( -0.333333 0.000000 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163439 -0.006033 0.122034 0.171627 0.292482
+ 0.335137 0.345137 0.474924
+
+
+ k=( -0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140120 -0.043111 0.122547 0.159464 0.286165
+ 0.331883 0.344832 0.503716
+
+
+ k=( 0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135033 -0.032679 0.087436 0.141385 0.308491
+ 0.328449 0.397890 0.442514
+
+
+ k=( 0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163603 0.013426 0.095835 0.151826 0.306363
+ 0.341320 0.379704 0.400243
+
+
+ k=( 0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190059 0.065658 0.120505 0.166444 0.292432
+ 0.343876 0.369011 0.388756
+
+
+ k=( 0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206972 0.100116 0.161413 0.177116 0.285873
+ 0.331333 0.362929 0.386804
+
+
+ k=( 0.000000 -0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212707 0.115465 0.157592 0.204945 0.310153
+ 0.316549 0.326307 0.399641
+
+
+ k=( -0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.206910 0.098620 0.162784 0.177410 0.286288
+ 0.331638 0.362937 0.386575
+
+
+ k=( -0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189933 0.063984 0.121121 0.167895 0.292121
+ 0.344017 0.369850 0.388597
+
+
+ k=( -0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163416 0.012454 0.095963 0.152856 0.305303
+ 0.342198 0.380274 0.400540
+
+
+ k=( -0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134880 -0.033053 0.087414 0.141758 0.307800
+ 0.329074 0.397759 0.443569
+
+
+ k=( -0.444444 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110082 -0.043463 0.055132 0.116106 0.299342
+ 0.372255 0.428249 0.444279
+
+
+ k=( -0.333333 0.222222 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135328 -0.015345 0.062502 0.130538 0.317461
+ 0.353316 0.383927 0.457631
+
+
+ k=( -0.222222 0.222222 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163301 0.010992 0.100799 0.148651 0.305990
+ 0.336748 0.381877 0.410731
+
+
+ k=( -0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182934 0.031936 0.149935 0.157720 0.290127
+ 0.329536 0.371714 0.404513
+
+
+ k=( 0.000000 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191983 0.053625 0.132143 0.189735 0.304860
+ 0.329313 0.348915 0.426933
+
+
+ k=( 0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189809 0.062472 0.121555 0.169336 0.291786
+ 0.343967 0.370907 0.388678
+
+
+ k=( 0.222222 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176483 0.042308 0.129419 0.132220 0.259146
+ 0.322021 0.408308 0.422834
+
+
+ k=( -0.333333 -0.222222 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152952 0.009113 0.095342 0.122764 0.272498
+ 0.310290 0.406779 0.466211
+
+
+ k=( -0.444444 -0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123159 -0.028546 0.068573 0.112983 0.288425
+ 0.348882 0.391001 0.477154
+
+
+ k=( 0.555556 0.333333 -0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084744 -0.065372 0.058273 0.096970 0.281703
+ 0.339160 0.448195 0.458583
+
+
+ k=( -0.333333 0.333333 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109829 -0.044619 0.058651 0.113049 0.299814
+ 0.369584 0.424219 0.448373
+
+
+ k=( -0.222222 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134301 -0.035304 0.095042 0.134791 0.309580
+ 0.322874 0.407354 0.446534
+
+
+ k=( -0.111111 0.333333 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152841 -0.025159 0.140084 0.147532 0.285047
+ 0.327638 0.362578 0.455993
+
+
+ k=( 0.000000 0.333333 -0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162891 -0.008059 0.122544 0.172724 0.293386
+ 0.336336 0.345208 0.474963
+
+
+ k=( 0.111111 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163022 0.010365 0.097031 0.153704 0.305564
+ 0.342772 0.379750 0.402191
+
+
+ k=( 0.222222 0.333333 -0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152727 0.007979 0.095604 0.123683 0.272156
+ 0.310271 0.408047 0.466319
+
+
+ k=( 0.333333 0.333333 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132350 -0.018078 0.096649 0.112261 0.241380
+ 0.282351 0.481849 0.487066
+
+
+ k=( 0.444444 0.333333 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103776 -0.048857 0.084602 0.093935 0.266492
+ 0.279112 0.470836 0.536387
+
+
+ k=( 0.444444 0.555556 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105344 -0.046066 0.085210 0.091728 0.267677
+ 0.278416 0.466451 0.535893
+
+
+ k=( 0.333333 0.555556 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123825 -0.027521 0.073087 0.107291 0.289701
+ 0.349074 0.385395 0.484261
+
+
+ k=( 0.222222 0.555556 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134738 -0.034311 0.095697 0.133198 0.313467
+ 0.319284 0.408111 0.442672
+
+
+ k=( 0.111111 0.555556 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139240 -0.045313 0.130329 0.151930 0.284961
+ 0.329057 0.353525 0.505346
+
+
+ k=( 0.000000 0.444444 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138951 -0.045633 0.122988 0.160326 0.287089
+ 0.333763 0.344316 0.504599
+
+
+ k=( 0.111111 0.444444 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133897 -0.035519 0.088604 0.142021 0.308423
+ 0.329638 0.398939 0.443375
+
+
+ k=( 0.222222 0.444444 -0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122446 -0.030454 0.069673 0.113173 0.288279
+ 0.349164 0.391729 0.478313
+
+
+ k=( 0.333333 0.444444 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103375 -0.049553 0.084603 0.094312 0.266207
+ 0.279299 0.471905 0.536328
+
+
+ k=( 0.444444 0.444444 -0.111111): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082442 -0.073107 0.084300 0.105543 0.236075
+ 0.268123 0.540844 0.551930
+
+
+ k=( 0.444444 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108683 -0.046818 0.104208 0.106283 0.228767
+ 0.243631 0.544878 0.545039
+
+
+ k=( 0.333333 0.444444 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132824 -0.016293 0.092562 0.114620 0.243407
+ 0.280916 0.479036 0.485162
+
+
+ k=( 0.222222 0.444444 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147709 -0.008051 0.096308 0.131462 0.268020
+ 0.358466 0.396644 0.413903
+
+
+ k=( 0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152992 -0.024579 0.134134 0.153067 0.286378
+ 0.330149 0.358193 0.452445
+
+
+ k=( 0.000000 0.444444 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149507 -0.040161 0.158691 0.169737 0.261434
+ 0.324381 0.337474 0.490997
+
+
+ k=( -0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139065 -0.045503 0.125300 0.157654 0.286157
+ 0.330655 0.349278 0.504799
+
+
+ k=( 0.222222 0.555556 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123622 -0.042492 0.077623 0.136989 0.273413
+ 0.388158 0.399854 0.429977
+
+
+ k=( 0.333333 0.555556 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103599 -0.049488 0.060221 0.118478 0.250952
+ 0.338575 0.468110 0.474390
+
+
+ k=( 0.555556 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079574 -0.076038 0.082234 0.107645 0.238193
+ 0.266077 0.539726 0.551607
+
+
+ k=( 0.444444 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133125 -0.015256 0.091583 0.114678 0.243612
+ 0.280952 0.478074 0.483972
+
+
+ k=( 0.333333 0.333333 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159640 0.022189 0.118082 0.120414 0.233755
+ 0.280242 0.469507 0.469830
+
+
+ k=( 0.222222 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176763 0.045233 0.122861 0.135364 0.260614
+ 0.321914 0.405970 0.420241
+
+
+ k=( 0.111111 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183080 0.033016 0.148283 0.157892 0.291261
+ 0.332886 0.367684 0.400573
+
+
+ k=( 0.000000 0.333333 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178371 0.010489 0.165164 0.176247 0.268850
+ 0.329347 0.342052 0.491111
+
+
+ k=( -0.111111 0.333333 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163114 -0.007407 0.124421 0.169587 0.292637
+ 0.336093 0.347470 0.472903
+
+
+ k=( -0.222222 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138781 -0.021482 0.071295 0.150873 0.287110
+ 0.383754 0.389389 0.465538
+
+
+ k=( -0.333333 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110114 -0.042334 0.047062 0.131443 0.265323
+ 0.417134 0.440497 0.461519
+
+
+ k=( 0.555556 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104470 -0.047864 0.059350 0.118543 0.251028
+ 0.338555 0.466677 0.473812
+
+
+ k=( 0.444444 0.222222 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148239 -0.005870 0.094314 0.131657 0.268138
+ 0.358530 0.396108 0.412047
+
+
+ k=( 0.333333 0.222222 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176931 0.047002 0.120850 0.135426 0.260831
+ 0.322263 0.405125 0.418762
+
+
+ k=( 0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197396 0.093970 0.144770 0.147845 0.254552
+ 0.336088 0.397498 0.397725
+
+
+ k=( 0.111111 0.222222 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207048 0.101719 0.163692 0.172426 0.286818
+ 0.333266 0.360039 0.385152
+
+
+ k=( 0.000000 0.222222 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205260 0.079579 0.177481 0.188934 0.282613
+ 0.327050 0.337497 0.435959
+
+
+ k=( -0.111111 0.222222 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192156 0.055040 0.133145 0.186199 0.304145
+ 0.332565 0.347231 0.426054
+
+
+ k=( -0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168764 0.023983 0.085121 0.170092 0.305495
+ 0.362992 0.375872 0.418235
+
+
+ k=( -0.333333 0.222222 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139196 -0.020051 0.070191 0.151051 0.287148
+ 0.382329 0.388264 0.466823
+
+
+ k=( 0.555556 0.222222 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124714 -0.039994 0.076018 0.137215 0.273506
+ 0.386785 0.397986 0.431033
+
+
+ k=( 0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153738 -0.022353 0.132332 0.153434 0.285869
+ 0.330177 0.356070 0.452523
+
+
+ k=( 0.333333 0.111111 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183363 0.035022 0.146584 0.157650 0.290613
+ 0.333483 0.365660 0.400433
+
+
+ k=( 0.222222 0.111111 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207134 0.103913 0.162652 0.170865 0.286714
+ 0.333782 0.358895 0.384727
+
+
+ k=( 0.111111 0.111111 0.000000): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220529 0.162079 0.180255 0.185864 0.283127
+ 0.333466 0.334251 0.356981
+
+
+ k=( 0.000000 0.111111 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222462 0.154252 0.192734 0.205450 0.298099
+ 0.308343 0.316102 0.363394
+
+
+ k=( -0.111111 0.111111 0.000000): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212818 0.119098 0.156176 0.201350 0.309732
+ 0.318990 0.324218 0.399576
+
+
+ k=( -0.222222 0.111111 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192268 0.056290 0.131880 0.186532 0.303498
+ 0.331206 0.347257 0.426881
+
+
+ k=( -0.333333 0.111111 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163549 -0.005705 0.122955 0.170075 0.292097
+ 0.334965 0.346328 0.473901
+
+
+ k=( -0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140176 -0.043047 0.123680 0.158151 0.285690
+ 0.330347 0.347308 0.503779
+
+
+ k=( -0.444444 0.000000 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150466 -0.037879 0.157732 0.169570 0.260677
+ 0.323152 0.336848 0.490117
+
+
+ k=( -0.333333 0.000000 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178744 0.012266 0.164104 0.175998 0.268027
+ 0.328143 0.341456 0.491173
+
+
+ k=( -0.222222 0.000000 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205384 0.081314 0.176175 0.188502 0.281639
+ 0.326270 0.337350 0.436707
+
+
+ k=( -0.111111 0.000000 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222489 0.156406 0.190933 0.204739 0.296819
+ 0.308557 0.316781 0.363893
+
+
+ k=( 0.000000 0.000000 0.000000): 259 3-d basis functions
+ the 8 eigenvalues are:
+ -0.228314 0.198468 0.204055 0.216140 0.294088
+ 0.300851 0.304363 0.321142
+
+
+ fermi energy and band-weighting factors:
+
+FERMIE:
+ first approx. to ef (T=0) : 0.216140 htr (energy of the highest occ. eigenvalue)
+ number of occ. states (T=0) : 1460
+ first approx. to seigv (T=0) : 0.177433 htr
+ sum of weights of occ. states : 4.000000
+ sum of semicore eigenvalues : 0.000000 htr
+ sum of semicore charge : 0.000000 e
+
+
+
+FERHIS: Fermi-Energy by histogram:
+
+ bandgap : 0.011914 htr
+ charge neutrality (T=0) : 0.000000 (zero if the highest occ. eigenvalue is "entirely" occupied)
+
+ EF_NEWTON: Adjust Fermi-Energy by Newton-Method.
+
+ Number of iterations needed : 4
+ The error in the weight is : 0.90466E-14
+ The error in ef is : -0.62030E-12 htr
+
+
+ --> new fermi energy : 0.221369 htr
+ valence charge : 8.000000 e
+ actual charge blw ef-8kt : 7.997257 e
+ actual charge blw ef+8kt : 8.000000 e
+ number of occ. states : 1463
+ sum of the valence weights : 4.000000
+ entropy : 0.000208 *kb htr/K = 0.00000 htr/K
+
+ sum of val. single particle energies: 0.1774332074 htr
+
+
+
+ valence density: spin= 1
+
+ l-like charge
+ atom s p d f total
+ --> 1 0.89042 1.17077 0.08209 0.00602 2.15091
+ --> 2 0.89042 1.17077 0.08209 0.00602 2.15091
+ Energy Parameters for spin: 1
+ Max. mismatch of energy parameters: 0.000000
+
+ energy parameters for window 1
+ atom s p d f
+ --> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+ --> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+
+ total charge for spin 1= 8.000000
+ interst. charge = 3.698188
+ mt charge= 2.150906 2.150906
+
+ total charge = 8.000000
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2036 2.
+ 2. 0. 0.5 -4.7106 2.
+ 2. 1. 0.5 -3.1109 2.
+ 2. 1. 1.5 -3.0871 4.
+ atom type 1 (spin 1)
+ kinetic energy= 0.285373017597E+03 sum of the eigenvalues= -0.158398571790E+03
+ 0.00178902 electrons lost from core.
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2036 2.
+ 2. 0. 0.5 -4.7106 2.
+ 2. 1. 0.5 -3.1109 2.
+ 2. 1. 1.5 -3.0871 4.
+ atom type 2 (spin 1)
+ kinetic energy= 0.285373017619E+03 sum of the eigenvalues= -0.158398571871E+03
+ 0.00178902 electrons lost from core.
+
+ alpha= 1.39394 acoff= 0.09673
+
+ alpha= 1.39394 acoff= 0.09673
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701666
+ mt charge= 12.149167 12.149167
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701666
+ mt charge= 12.149167 12.149167
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+
+ t o t a l e n e r g y
+
+ sum of eigenvalues = -316.6197104539
+
+ density-coulomb potential int -844.3987323960
+
+ density-effective potential i -898.3092007256
+
+ charge density-ex.-corr.energ -41.7447495985
+
+ FORCES: EQUATION A3 FOR ATOM TYPE 1
+ FX_A3= -0.013547 0.000000 FY_A3= -0.008934 0.000000 FZ_A3= -0.004222 0.000000
+ FORCES: EQUATION A3 FOR ATOM TYPE 2
+ FX_A3= 0.013547 0.000000 FY_A3= 0.008934 0.000000 FZ_A3= 0.004222 0.000000
+
+ el.-nucl. inter. diff. m.t. 342.2738710431
+
+ Madelung term for atom type: -6.6345886222
+
+ el.-nucl. inter. diff. m.t. 342.2738709397
+
+ Madelung term for atom type: -6.6345886592
+
+
+ ----> total energy= -580.0715447890 htr
+
+ ***** TOTAL FORCES ON ATOMS *****
+
+ TOTAL FORCE FOR ATOM TYPE= 1 X= 1.292 Y= 1.292 Z= 1.292
+ FX_TOT=-0.013547 FY_TOT=-0.008934 FZ_TOT=-0.004222
+ TOTAL FORCE FOR ATOM TYPE= 2 X= -1.369 Y= -1.344 Z= -1.318
+ FX_TOT= 0.013547 FY_TOT= 0.008934 FZ_TOT= 0.004222
+eps_force= 0.00001max= 0.00022
+
+
+ ---->(tkb*entropy) TS= 0.0000002079 htr
+
+
+ ----> free energy= -580.0715449969 htr
+
+
+ extrapolation for T->0
+ ----> total electron energy= -580.0715448930 htr
+ wrtdop title:alpha Si ordered*
+ wrtdop title:alpha Si ordered*
+ <vi|w|Fm> for it 2 0.021977
+ <vi|w|Fm> for it 3 -0.478412
+ <vi|w|Fm> for it 4 0.097668
+ <vi|w|Fm> for it 5 11.482198
+
+----> distance of charge densities for spin 1 it= 6: 0.051579 me/bohr**3
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.702174
+ mt charge= 12.148913 12.148913
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.702174
+ mt charge= 12.148913 12.148913
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+ ******* it= 6 is completed********
+
+
+
+ it= 7
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.702174
+ mt charge= 12.148913 12.148913
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.702174
+ mt charge= 12.148913 12.148913
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+ p o t e n t i a l g e n e r a t o r
+
+
+ multipole moments for atom type= 1
+
+ l m original plane wave
+ 0 0 -0.52218E+00 0.00000E+00 0.77830E+00 -0.14224E-14
+ 1 0 0.16754E-02 0.00000E+00 0.14197E-02 -0.50499E-15
+ 1 1 -0.49356E-02 0.31539E-02 -0.40680E-02 0.26070E-02
+ 1 -1 0.49356E-02 0.31539E-02 0.40680E-02 0.26070E-02
+ 1 1 -0.49356E-02 0.31539E-02 -0.40680E-02 0.26070E-02
+ 1 -1 0.49356E-02 0.31539E-02 0.40680E-02 0.26070E-02
+ 2 0 0.52177E-03 0.00000E+00 0.49853E-03 0.58187E-16
+ 2 1 0.12321E-01 -0.18653E-01 0.11722E-01 -0.17719E-01
+ 2 -1 -0.12321E-01 -0.18653E-01 -0.11722E-01 -0.17719E-01
+ 2 2 -0.29014E-03 0.58567E-02 -0.27731E-03 0.56237E-02
+ 2 -2 -0.29014E-03 -0.58567E-02 -0.27731E-03 -0.56237E-02
+ 2 1 0.12321E-01 -0.18653E-01 0.11722E-01 -0.17719E-01
+ 2 -1 -0.12321E-01 -0.18653E-01 -0.11722E-01 -0.17719E-01
+ 2 2 -0.29014E-03 0.58567E-02 -0.27731E-03 0.56237E-02
+ 2 -2 -0.29014E-03 -0.58567E-02 -0.27731E-03 -0.56237E-02
+ 3 0 -0.84907E-02 0.00000E+00 -0.82439E-02 -0.10075E-14
+ 3 1 -0.10728E-01 0.71983E-02 -0.10350E-01 0.69503E-02
+ 3 -1 0.10728E-01 0.71983E-02 0.10350E-01 0.69503E-02
+ 3 2 -0.55300E-05 0.46863E+00 -0.47241E-05 0.46152E+00
+ 3 -2 -0.55300E-05 -0.46863E+00 -0.47241E-05 -0.46152E+00
+ 3 3 0.13833E-01 0.92622E-02 0.13347E-01 0.89464E-02
+ 3 -3 -0.13833E-01 0.92622E-02 -0.13347E-01 0.89464E-02
+ 3 1 -0.10728E-01 0.71983E-02 -0.10350E-01 0.69503E-02
+ 3 -1 0.10728E-01 0.71983E-02 0.10350E-01 0.69503E-02
+ 3 2 -0.55300E-05 0.46863E+00 -0.47241E-05 0.46152E+00
+ 3 -2 -0.55300E-05 -0.46863E+00 -0.47241E-05 -0.46152E+00
+ 3 3 0.13833E-01 0.92622E-02 0.13347E-01 0.89464E-02
+ 3 -3 -0.13833E-01 0.92622E-02 -0.13347E-01 0.89464E-02
+ 4 0 -0.27273E+00 0.00000E+00 -0.26876E+00 0.89496E-15
+ 4 1 0.34126E-03 -0.37189E-03 0.40679E-03 -0.47838E-03
+ 4 -1 -0.34126E-03 -0.37189E-03 -0.40679E-03 -0.47838E-03
+ 4 2 -0.31460E-03 -0.10835E-02 -0.30552E-03 -0.11424E-02
+ 4 -2 -0.31460E-03 0.10835E-02 -0.30552E-03 0.11424E-02
+ 4 3 0.82383E-03 0.93900E-03 0.10018E-02 0.12233E-02
+ 4 -3 -0.82383E-03 0.93900E-03 -0.10018E-02 0.12233E-02
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+ 7 2 -0.24135E-05 0.12871E+00 -0.24033E-05 0.12876E+00
+ 7 -2 -0.24135E-05 -0.12871E+00 -0.24033E-05 -0.12876E+00
+ 7 3 0.12576E-02 0.86018E-03 0.12419E-02 0.84982E-03
+ 7 -3 -0.12576E-02 0.86018E-03 -0.12419E-02 0.84982E-03
+ 7 4 -0.24416E-02 0.36066E-03 -0.24421E-02 0.36155E-03
+ 7 -4 -0.24416E-02 -0.36066E-03 -0.24421E-02 -0.36155E-03
+ 7 5 0.27201E-02 -0.18592E-02 0.27391E-02 -0.18720E-02
+ 7 -5 -0.27201E-02 -0.18592E-02 -0.27391E-02 -0.18720E-02
+ 7 6 -0.43826E-05 0.11778E+00 -0.43152E-05 0.11783E+00
+ 7 -6 -0.43826E-05 -0.11778E+00 -0.43152E-05 -0.11783E+00
+ 7 7 0.47027E-02 0.32262E-02 0.46799E-02 0.32110E-02
+ 7 -7 -0.47027E-02 0.32262E-02 -0.46799E-02 0.32110E-02
+ 8 0 0.52583E-01 0.00000E+00 0.56808E-01 -0.10032E-13
+ 8 1 0.58948E-03 -0.93470E-03 0.52706E-03 -0.83351E-03
+ 8 -1 -0.58948E-03 -0.93470E-03 -0.52706E-03 -0.83351E-03
+ 8 2 0.10434E-03 0.31303E-02 0.11460E-03 0.34678E-02
+ 8 -2 0.10434E-03 -0.31303E-02 0.11460E-03 -0.34678E-02
+ 8 3 -0.88131E-03 -0.12356E-02 -0.11219E-02 -0.16021E-02
+ 8 -3 0.88131E-03 -0.12356E-02 0.11219E-02 -0.16021E-02
+ 8 4 0.19329E-01 0.88223E-05 0.20913E-01 0.88865E-05
+ 8 -4 0.19329E-01 -0.88223E-05 0.20913E-01 -0.88865E-05
+ 8 5 -0.56739E-02 0.85091E-02 -0.61310E-02 0.91891E-02
+ 8 -5 0.56739E-02 0.85091E-02 0.61310E-02 0.91891E-02
+ 8 6 0.32735E-03 -0.14305E-02 0.33168E-03 -0.14850E-02
+ 8 -6 0.32735E-03 0.14305E-02 0.33168E-03 0.14850E-02
+ 8 7 -0.33939E-02 -0.50289E-02 -0.38693E-02 -0.57477E-02
+ 8 -7 0.33939E-02 -0.50289E-02 0.38693E-02 -0.57477E-02
+ 8 8 0.29758E-01 -0.14367E-05 0.32160E-01 -0.21665E-05
+ 8 -8 0.29758E-01 0.14367E-05 0.32160E-01 0.21665E-05
+ 8 1 0.58948E-03 -0.93470E-03 0.52706E-03 -0.83351E-03
+ 8 -1 -0.58948E-03 -0.93470E-03 -0.52706E-03 -0.83351E-03
+ 8 2 0.10434E-03 0.31303E-02 0.11460E-03 0.34678E-02
+ 8 -2 0.10434E-03 -0.31303E-02 0.11460E-03 -0.34678E-02
+ 8 3 -0.88131E-03 -0.12356E-02 -0.11219E-02 -0.16021E-02
+ 8 -3 0.88131E-03 -0.12356E-02 0.11219E-02 -0.16021E-02
+ 8 4 0.19329E-01 0.88223E-05 0.20913E-01 0.88865E-05
+ 8 -4 0.19329E-01 -0.88223E-05 0.20913E-01 -0.88865E-05
+ 8 5 -0.56739E-02 0.85091E-02 -0.61310E-02 0.91891E-02
+ 8 -5 0.56739E-02 0.85091E-02 0.61310E-02 0.91891E-02
+ 8 6 0.32735E-03 -0.14305E-02 0.33168E-03 -0.14850E-02
+ 8 -6 0.32735E-03 0.14305E-02 0.33168E-03 0.14850E-02
+ 8 7 -0.33939E-02 -0.50289E-02 -0.38693E-02 -0.57477E-02
+ 8 -7 0.33939E-02 -0.50289E-02 0.38693E-02 -0.57477E-02
+ 8 8 0.29758E-01 -0.14367E-05 0.32160E-01 -0.21665E-05
+ 8 -8 0.29758E-01 0.14367E-05 0.32160E-01 0.21665E-05
+
+ integral of pseudo charge density inside the slab= 0.000000 0.000000
+
+ coulomb potential in the interstitial region:
+
+ density-coulomb potential integrals
+
+
+ interstitial : 0.7810997437
+
+ muffin tin spheres : -845.1904555410
+
+ total density-coulomb potenti -844.4093557974
+ wrtdop title:alpha Si ordered*
+
+ interstitial potential average (vbar) = -0.027942
+
+ 999idsprs in starting of nmtxad= 0
+
+ density-effective potential integrals for spin 1
+
+
+ interstitial : -0.4747263120
+
+ muffin tin spheres : -897.8440264522
+
+ total density-effective poten -898.3187527641
+
+ charge density-energy density integrals
+
+
+ interstitial : -0.9796690843
+
+ muffin tin spheres : -40.7642382604
+
+ total charge density-energy d -41.7439073447
+ vgen: pottot deleted
+ wrtdop title:alpha Si ordered*
+ IT= 7 ISEC1= 99 standard diagonalization
+ Atom 1 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1342
+ Atom 1 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0499
+ Atom 1 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2438
+ Atom 1 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4115
+ Atom 2 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1342
+ Atom 2 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0499
+ Atom 2 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2438
+ Atom 2 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4115
+
+
+ wavefunction parameters for atom type 1:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13422 4.7798488E-01 -2.4468376E-01 2 -3.1234446E-01 -7.4530801E-01 2 1.0767788E-01 4.3267158E-01
+ 1 0.04988 -5.5346588E-01 9.9457380E-02 1 2.6601051E-01 7.3397466E-01 2 7.9530915E-02 4.3268664E-01
+ 2 0.24376 6.4437292E-01 1.6340159E-01 0 -2.3291294E-01 -7.3054356E-01 1 6.5187948E-02 4.3268414E-01
+ 3 0.41154 8.3799269E-01 7.5542236E-01 0 -1.2158772E-01 -6.2593483E-01 1 1.3122980E-02 4.3267873E-01
+ 4 0.41154 9.7735947E-01 1.4626616E+00 0 -8.2133613E-02 -5.6560754E-01 1 4.9168470E-03 4.3266820E-01
+ 5 0.41154 1.0889864E+00 2.2153678E+00 0 -6.1661426E-02 -5.2274136E-01 1 2.3795949E-03 4.3265549E-01
+ 6 0.41154 1.1859723E+00 3.0206105E+00 0 -4.8925509E-02 -4.8940882E-01 1 1.3189973E-03 4.3264039E-01
+ 7 0.41154 1.2734307E+00 3.8786550E+00 0 -4.0220084E-02 -4.6223376E-01 1 7.9809552E-04 4.3262283E-01
+ 8 0.41154 1.3539854E+00 4.7880956E+00 0 -3.3904901E-02 -4.3940112E-01 1 5.1413842E-04 4.3260278E-01
+
+
+ wavefunction parameters for atom type 2:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13422 4.7798488E-01 -2.4468377E-01 2 -3.1234446E-01 -7.4530801E-01 2 1.0767788E-01 4.3267158E-01
+ 1 0.04988 -5.5346588E-01 9.9457389E-02 1 2.6601051E-01 7.3397466E-01 2 7.9530916E-02 4.3268664E-01
+ 2 0.24376 6.4437291E-01 1.6340158E-01 0 -2.3291294E-01 -7.3054357E-01 1 6.5187949E-02 4.3268414E-01
+ 3 0.41154 8.3799269E-01 7.5542236E-01 0 -1.2158772E-01 -6.2593483E-01 1 1.3122980E-02 4.3267873E-01
+ 4 0.41154 9.7735947E-01 1.4626616E+00 0 -8.2133613E-02 -5.6560754E-01 1 4.9168471E-03 4.3266820E-01
+ 5 0.41154 1.0889864E+00 2.2153678E+00 0 -6.1661426E-02 -5.2274136E-01 1 2.3795949E-03 4.3265549E-01
+ 6 0.41154 1.1859723E+00 3.0206105E+00 0 -4.8925509E-02 -4.8940882E-01 1 1.3189973E-03 4.3264039E-01
+ 7 0.41154 1.2734307E+00 3.8786550E+00 0 -4.0220084E-02 -4.6223376E-01 1 7.9809553E-04 4.3262283E-01
+ 8 0.41154 1.3539854E+00 4.7880956E+00 0 -3.3904901E-02 -4.3940112E-01 1 5.1413842E-04 4.3260278E-01
+
+
+ k=( 0.444444 0.444444 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153398 -0.031392 0.159182 0.163761 0.258473
+ 0.324502 0.329799 0.487658
+
+
+ k=( 0.333333 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155923 -0.016740 0.134286 0.147015 0.282662
+ 0.326942 0.355345 0.456750
+
+
+ k=( 0.222222 0.444444 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149720 -0.001658 0.095471 0.126732 0.263525
+ 0.363015 0.395535 0.410602
+
+
+ k=( 0.111111 0.444444 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133997 -0.013721 0.094161 0.110346 0.239966
+ 0.284506 0.479113 0.481098
+
+
+ k=( 0.000000 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109162 -0.046597 0.102168 0.107496 0.227922
+ 0.244375 0.544359 0.545148
+
+
+ k=( -0.111111 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085717 -0.070015 0.085637 0.103476 0.233431
+ 0.270477 0.542537 0.551502
+
+
+ k=( 0.222222 0.555556 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107891 -0.042986 0.061437 0.114068 0.246250
+ 0.342904 0.468402 0.471580
+
+
+ k=( 0.333333 0.555556 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128356 -0.032931 0.076570 0.132076 0.268656
+ 0.386725 0.397660 0.434737
+
+
+ k=( 0.555556 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143693 -0.035878 0.125049 0.151738 0.282729
+ 0.327698 0.346452 0.501132
+
+
+ k=( 0.444444 0.333333 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155965 -0.016548 0.132355 0.148815 0.283136
+ 0.327928 0.353640 0.455650
+
+
+ k=( 0.333333 0.333333 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165254 -0.000227 0.121176 0.166839 0.290078
+ 0.336836 0.339159 0.476402
+
+
+ k=( 0.222222 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164743 0.017550 0.096290 0.146721 0.303906
+ 0.336151 0.384237 0.403046
+
+
+ k=( 0.111111 0.333333 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153891 0.012502 0.094856 0.118898 0.273180
+ 0.310722 0.402618 0.466363
+
+
+ k=( 0.000000 0.333333 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133012 -0.016484 0.090504 0.115889 0.245177
+ 0.279154 0.479846 0.483604
+
+
+ k=( -0.111111 0.333333 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104272 -0.048633 0.083611 0.094200 0.265553
+ 0.279881 0.470531 0.535858
+
+
+ k=( -0.222222 0.333333 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.090146 -0.059436 0.061244 0.092508 0.276954
+ 0.343609 0.448910 0.457985
+
+
+ k=( 0.666667 0.333333 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114491 -0.036007 0.057227 0.109484 0.294862
+ 0.369456 0.431763 0.447631
+
+
+ k=( 0.555556 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138255 -0.025821 0.090569 0.132639 0.308821
+ 0.319008 0.402707 0.446591
+
+
+ k=( 0.444444 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149780 -0.001166 0.093653 0.128027 0.264807
+ 0.361699 0.395541 0.409332
+
+
+ k=( 0.333333 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164751 0.017762 0.095486 0.147405 0.304253
+ 0.336989 0.383593 0.401093
+
+
+ k=( 0.222222 0.222222 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169543 0.026721 0.085118 0.166196 0.303601
+ 0.364646 0.374664 0.418952
+
+
+ k=( 0.111111 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163728 0.011704 0.100795 0.146553 0.310785
+ 0.335874 0.377936 0.407217
+
+
+ k=( 0.000000 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147615 -0.009236 0.094795 0.132880 0.270544
+ 0.355959 0.397459 0.412170
+
+
+ k=( -0.111111 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122554 -0.030911 0.069083 0.113133 0.290939
+ 0.346567 0.390185 0.478987
+
+
+ k=( -0.222222 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093544 -0.055141 0.059155 0.085476 0.343616
+ 0.355225 0.374542 0.436111
+
+
+ k=( 0.666667 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097670 -0.048907 0.061435 0.080816 0.345977
+ 0.349947 0.373266 0.440458
+
+
+ k=( 0.555556 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.126056 -0.022277 0.070626 0.105783 0.286267
+ 0.351578 0.385164 0.480519
+
+
+ k=( 0.444444 0.111111 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134029 -0.013529 0.092866 0.111402 0.241077
+ 0.283492 0.478211 0.480764
+
+
+ k=( 0.333333 0.111111 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153867 0.012318 0.095097 0.118876 0.273354
+ 0.310445 0.402664 0.466179
+
+
+ k=( 0.222222 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163700 0.011393 0.101708 0.145929 0.310384
+ 0.335112 0.378553 0.408965
+
+
+ k=( 0.111111 0.111111 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163124 -0.008768 0.128665 0.164485 0.292595
+ 0.338475 0.348838 0.472652
+
+
+ k=( 0.000000 0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152585 -0.026591 0.133277 0.154396 0.287722
+ 0.333059 0.355713 0.449900
+
+
+ k=( -0.111111 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133446 -0.037486 0.089673 0.141241 0.310484
+ 0.328630 0.400307 0.440620
+
+
+ k=( -0.222222 0.111111 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108255 -0.047717 0.056298 0.116397 0.300626
+ 0.373413 0.424462 0.444370
+
+
+ k=( 0.666667 0.111111 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083773 -0.066977 0.057328 0.097589 0.282913
+ 0.337747 0.447139 0.458881
+
+
+ k=( 0.555556 0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.106071 -0.045420 0.084560 0.091412 0.267445
+ 0.278529 0.465038 0.535341
+
+
+ k=( 0.444444 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109016 -0.046896 0.103130 0.106772 0.228359
+ 0.243841 0.544484 0.544988
+
+
+ k=( 0.333333 0.000000 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132875 -0.017083 0.091968 0.115102 0.244157
+ 0.279899 0.479775 0.484918
+
+
+ k=( 0.222222 0.000000 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147507 -0.009866 0.096458 0.131936 0.269177
+ 0.357041 0.397247 0.413868
+
+
+ k=( 0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152525 -0.026816 0.134560 0.153331 0.287250
+ 0.331488 0.357926 0.451025
+
+
+ k=( 0.000000 0.000000 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148759 -0.042681 0.159941 0.169016 0.262033
+ 0.326341 0.337097 0.491840
+
+
+ k=( -0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138092 -0.048280 0.125548 0.158176 0.286960
+ 0.332290 0.348665 0.505596
+
+
+ k=( 0.222222 0.000000 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122624 -0.045249 0.077810 0.137568 0.274684
+ 0.388871 0.399526 0.428367
+
+
+ k=( 0.333333 0.000000 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102796 -0.051395 0.059776 0.119014 0.252178
+ 0.337177 0.468514 0.474098
+
+
+ k=( 0.555556 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.078595 -0.077483 0.081161 0.108147 0.239426
+ 0.264694 0.538460 0.551294
+
+
+ k=( 0.444444 -0.111111 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084231 -0.071690 0.084861 0.104451 0.234648
+ 0.269244 0.541638 0.551613
+
+
+ k=( 0.333333 -0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103718 -0.049631 0.084108 0.094282 0.265760
+ 0.279495 0.471662 0.535997
+
+
+ k=( 0.222222 -0.111111 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122246 -0.031800 0.069862 0.113127 0.289472
+ 0.347872 0.391252 0.479165
+
+
+ k=( 0.111111 -0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133280 -0.037866 0.089631 0.141630 0.309741
+ 0.329291 0.400111 0.441782
+
+
+ k=( 0.000000 -0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138033 -0.048347 0.124364 0.159541 0.287414
+ 0.333852 0.346191 0.505448
+
+
+ k=( 0.111111 0.111111 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138271 -0.048085 0.130356 0.152706 0.285764
+ 0.330200 0.353376 0.506229
+
+
+ k=( 0.222222 0.111111 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133967 -0.036900 0.095263 0.134630 0.313853
+ 0.320984 0.407321 0.441191
+
+
+ k=( 0.333333 0.111111 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123360 -0.029495 0.072607 0.108463 0.290645
+ 0.347750 0.386263 0.483681
+
+
+ k=( 0.444444 0.111111 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105284 -0.046875 0.084711 0.092123 0.266867
+ 0.278852 0.467390 0.535748
+
+
+ k=( 0.555556 0.222222 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107625 -0.043260 0.060309 0.115165 0.247531
+ 0.341654 0.466798 0.471760
+
+
+ k=( 0.333333 -0.222222 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088951 -0.060951 0.060521 0.093563 0.278173
+ 0.342353 0.448132 0.458645
+
+
+ k=( 0.222222 -0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092475 -0.056681 0.058962 0.086199 0.344215
+ 0.354991 0.374988 0.435255
+
+
+ k=( 0.111111 -0.222222 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107881 -0.048254 0.055797 0.117052 0.302104
+ 0.371667 0.424021 0.444469
+
+
+ k=( 0.000000 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122536 -0.045216 0.076593 0.138638 0.276142
+ 0.388342 0.397546 0.428101
+
+
+ k=( 0.111111 0.222222 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133962 -0.036765 0.093863 0.135999 0.313606
+ 0.322426 0.405620 0.440184
+
+
+ k=( 0.222222 0.222222 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139273 -0.021755 0.074091 0.147234 0.284791
+ 0.388180 0.390978 0.463993
+
+
+ k=( 0.333333 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136569 -0.012690 0.062827 0.127419 0.315502
+ 0.353212 0.384205 0.457684
+
+
+ k=( 0.444444 0.222222 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125522 -0.023560 0.069311 0.108229 0.285720
+ 0.351554 0.387833 0.477769
+
+
+ k=( 0.555556 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128237 -0.032964 0.075174 0.133448 0.269979
+ 0.385818 0.396162 0.434414
+
+
+ k=( 0.333333 0.666667 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114177 -0.036529 0.056610 0.110330 0.296247
+ 0.367819 0.430961 0.448102
+
+
+ k=( 0.222222 0.666667 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096952 -0.050033 0.060889 0.081817 0.344890
+ 0.351659 0.373514 0.439549
+
+
+ k=( 0.111111 0.666667 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082211 -0.068673 0.056578 0.098431 0.284215
+ 0.336528 0.447222 0.458607
+
+
+ k=( 0.000000 0.333333 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102718 -0.051268 0.058585 0.119859 0.253573
+ 0.335995 0.467429 0.473643
+
+
+ k=( 0.111111 0.333333 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123387 -0.029180 0.071080 0.109678 0.291882
+ 0.346447 0.386444 0.482246
+
+
+ k=( 0.222222 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136588 -0.012600 0.062758 0.127391 0.315621
+ 0.352834 0.384519 0.457934
+
+
+ k=( 0.333333 0.333333 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141269 -0.014564 0.068439 0.148096 0.284994
+ 0.382543 0.384031 0.470042
+
+
+ k=( 0.444444 0.333333 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137937 -0.026313 0.087636 0.136320 0.306770
+ 0.323252 0.398864 0.446764
+
+
+ k=( 0.444444 0.555556 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143639 -0.035938 0.123423 0.153599 0.283168
+ 0.328528 0.344682 0.501055
+
+
+ k=( 0.333333 0.555556 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138129 -0.026146 0.090409 0.133120 0.307670
+ 0.320093 0.402573 0.447688
+
+
+ k=( 0.222222 0.555556 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125858 -0.022946 0.071319 0.105700 0.284839
+ 0.353072 0.386102 0.480637
+
+
+ k=( 0.111111 0.555556 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105822 -0.045851 0.083953 0.092250 0.266598
+ 0.279323 0.466159 0.535373
+
+
+ k=( 0.000000 0.555556 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079584 -0.076394 0.080201 0.108886 0.240748
+ 0.263522 0.537495 0.551117
+
+
+ k=( 0.111111 0.444444 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105430 -0.046577 0.084095 0.092536 0.266332
+ 0.279468 0.467335 0.535556
+
+
+ k=( 0.222222 0.444444 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125592 -0.023584 0.070638 0.106939 0.284585
+ 0.353047 0.387442 0.479224
+
+
+ k=( 0.333333 0.444444 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137970 -0.026393 0.088936 0.134957 0.306734
+ 0.322147 0.400618 0.447784
+
+
+ k=( 0.444444 0.444444 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143586 -0.035999 0.122030 0.155205 0.283629
+ 0.329905 0.342353 0.501014
+
+
+ k=( 0.444444 0.444444 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.156009 -0.016345 0.130794 0.150211 0.283621
+ 0.329270 0.351568 0.454586
+
+
+ k=( 0.333333 0.444444 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165357 0.000085 0.122332 0.165040 0.289722
+ 0.335578 0.341423 0.475779
+
+
+ k=( 0.222222 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164902 0.018232 0.097206 0.144876 0.304715
+ 0.334309 0.384338 0.404623
+
+
+ k=( 0.111111 0.444444 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154114 0.013754 0.094513 0.117932 0.273552
+ 0.310727 0.401266 0.466592
+
+
+ k=( 0.000000 0.444444 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133315 -0.015429 0.089511 0.115951 0.245390
+ 0.279170 0.478929 0.482353
+
+
+ k=( -0.111111 0.444444 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104669 -0.047927 0.083496 0.093920 0.265814
+ 0.279721 0.469417 0.535833
+
+
+ k=( -0.222222 0.444444 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.090097 -0.059507 0.061275 0.092507 0.276949
+ 0.343587 0.449296 0.457685
+
+
+ k=( 0.666667 0.444444 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114370 -0.036159 0.056694 0.110140 0.294759
+ 0.370383 0.432214 0.446666
+
+
+ k=( 0.555556 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138226 -0.025724 0.089174 0.134063 0.308707
+ 0.320298 0.400852 0.445667
+
+
+ k=( 0.444444 0.333333 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165458 0.000382 0.123687 0.163036 0.289402
+ 0.335324 0.342666 0.475524
+
+
+ k=( 0.333333 0.333333 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.180068 0.017388 0.165305 0.169905 0.265657
+ 0.329396 0.334577 0.490639
+
+
+ k=( 0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184240 0.039321 0.148932 0.150772 0.287387
+ 0.330521 0.364772 0.404941
+
+
+ k=( 0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177458 0.049454 0.122819 0.130227 0.258548
+ 0.324814 0.404521 0.416987
+
+
+ k=( 0.000000 0.333333 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159915 0.022282 0.115872 0.121703 0.233386
+ 0.280520 0.469468 0.469663
+
+
+ k=( -0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133115 -0.016739 0.097055 0.110171 0.239394
+ 0.284294 0.480879 0.485732
+
+
+ k=( -0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105626 -0.047480 0.064032 0.113881 0.246023
+ 0.342873 0.472489 0.473737
+
+
+ k=( 0.666667 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113910 -0.036241 0.048612 0.126409 0.260357
+ 0.422236 0.445081 0.458597
+
+
+ k=( 0.555556 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141909 -0.012990 0.069938 0.145211 0.282254
+ 0.384160 0.386794 0.469509
+
+
+ k=( 0.444444 0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165068 0.019107 0.097424 0.143605 0.306014
+ 0.333179 0.383737 0.404307
+
+
+ k=( 0.333333 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184285 0.039701 0.146981 0.152240 0.287778
+ 0.331726 0.363235 0.403665
+
+
+ k=( 0.222222 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192995 0.061094 0.129999 0.182403 0.301561
+ 0.331734 0.343327 0.428842
+
+
+ k=( 0.111111 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190536 0.068319 0.120592 0.162036 0.293232
+ 0.343426 0.367123 0.388787
+
+
+ k=( 0.000000 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176959 0.044895 0.121009 0.136562 0.261563
+ 0.320998 0.406567 0.419107
+
+
+ k=( -0.111111 0.222222 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153228 0.009120 0.094815 0.122532 0.272076
+ 0.310572 0.406493 0.466295
+
+
+ k=( -0.222222 0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123576 -0.029215 0.073702 0.107851 0.284059
+ 0.353642 0.389832 0.482704
+
+
+ k=( 0.666667 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112212 -0.041077 0.059551 0.110040 0.294518
+ 0.374819 0.427808 0.446578
+
+
+ k=( 0.555556 0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137576 -0.009376 0.062735 0.124816 0.312788
+ 0.354159 0.384480 0.458607
+
+
+ k=( 0.444444 0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154312 0.014816 0.094570 0.116777 0.274121
+ 0.310461 0.399951 0.466700
+
+
+ k=( 0.333333 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177501 0.050030 0.120847 0.131517 0.259331
+ 0.324265 0.404165 0.416066
+
+
+ k=( 0.222222 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190530 0.068182 0.120720 0.162107 0.293275
+ 0.343496 0.366911 0.388594
+
+
+ k=( 0.111111 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192439 0.054686 0.136532 0.180841 0.304668
+ 0.338553 0.343213 0.424664
+
+
+ k=( 0.000000 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183134 0.031642 0.148481 0.157877 0.292529
+ 0.335374 0.365805 0.398038
+
+
+ k=( -0.111111 0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163243 0.009922 0.097740 0.152165 0.307882
+ 0.341477 0.377938 0.402831
+
+
+ k=( -0.222222 0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135071 -0.017102 0.062377 0.131364 0.319160
+ 0.351797 0.384080 0.457451
+
+
+ k=( -0.333333 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110520 -0.043643 0.056412 0.114143 0.301271
+ 0.366868 0.425436 0.447045
+
+
+ k=( 0.555556 0.111111 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124777 -0.025532 0.070152 0.108137 0.291046
+ 0.347152 0.384667 0.481543
+
+
+ k=( 0.444444 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133481 -0.014992 0.089996 0.115222 0.244575
+ 0.279951 0.477886 0.482485
+
+
+ k=( 0.333333 0.000000 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159890 0.022054 0.116930 0.120936 0.233528
+ 0.280269 0.469309 0.469661
+
+
+ k=( 0.222222 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176890 0.044026 0.122906 0.135763 0.260938
+ 0.321161 0.406598 0.420286
+
+
+ k=( 0.111111 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183079 0.031211 0.149337 0.157638 0.292174
+ 0.333704 0.367648 0.399292
+
+
+ k=( 0.000000 0.000000 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178227 0.008492 0.166508 0.175615 0.269522
+ 0.331239 0.341651 0.491439
+
+
+ k=( -0.111111 0.000000 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162797 -0.009655 0.124711 0.170359 0.293415
+ 0.337759 0.346724 0.472732
+
+
+ k=( -0.222222 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138252 -0.023941 0.071585 0.151647 0.288455
+ 0.384119 0.388952 0.464586
+
+
+ k=( -0.333333 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109415 -0.044237 0.046626 0.132124 0.266643
+ 0.415331 0.438829 0.463259
+
+
+ k=( 0.555556 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104599 -0.048081 0.058031 0.119145 0.252331
+ 0.337120 0.465529 0.473090
+
+
+ k=( 0.444444 -0.111111 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104517 -0.048228 0.083993 0.093624 0.266312
+ 0.279143 0.469477 0.536028
+
+
+ k=( 0.333333 -0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132844 -0.017579 0.096733 0.111168 0.240301
+ 0.283244 0.481060 0.486470
+
+
+ k=( 0.222222 -0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152978 0.007810 0.095282 0.123456 0.271898
+ 0.310285 0.407812 0.466209
+
+
+ k=( 0.111111 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163050 0.008979 0.097806 0.153238 0.306794
+ 0.342302 0.378519 0.403195
+
+
+ k=( 0.000000 -0.111111 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162683 -0.009980 0.123753 0.171947 0.293777
+ 0.337920 0.345565 0.473770
+
+
+ k=( -0.111111 -0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152361 -0.027417 0.140356 0.148001 0.285930
+ 0.328584 0.362645 0.454591
+
+
+ k=( -0.222222 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133502 -0.037929 0.094701 0.136148 0.310287
+ 0.324239 0.406515 0.445104
+
+
+ k=( -0.333333 -0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108703 -0.047329 0.058394 0.114040 0.301027
+ 0.370143 0.422398 0.447537
+
+
+ k=( 0.555556 -0.111111 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083517 -0.067292 0.057400 0.097594 0.282894
+ 0.337698 0.447920 0.458324
+
+
+ k=( 0.444444 -0.222222 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088808 -0.061154 0.060601 0.093561 0.278157
+ 0.342297 0.449060 0.457944
+
+
+ k=( 0.333333 -0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104483 -0.049377 0.063769 0.114913 0.247228
+ 0.341644 0.472326 0.474495
+
+
+ k=( 0.222222 -0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122791 -0.031096 0.073481 0.109321 0.285043
+ 0.352449 0.390942 0.482401
+
+
+ k=( 0.111111 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134527 -0.018718 0.062501 0.132491 0.320706
+ 0.351271 0.383800 0.457064
+
+
+ k=( 0.000000 -0.222222 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137901 -0.024723 0.070966 0.152868 0.289934
+ 0.382852 0.387983 0.465234
+
+
+ k=( -0.111111 -0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133332 -0.038175 0.093288 0.137876 0.309540
+ 0.326102 0.404631 0.445246
+
+
+ k=( -0.222222 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122943 -0.045242 0.081980 0.133568 0.270926
+ 0.390898 0.403848 0.429992
+
+
+ k=( 0.333333 0.222222 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109787 -0.045783 0.060394 0.111514 0.297146
+ 0.374692 0.423296 0.447993
+
+
+ k=( 0.444444 0.222222 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095951 -0.051646 0.060834 0.082568 0.346643
+ 0.350043 0.374136 0.438881
+
+
+ k=( 0.444444 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113920 -0.036865 0.055595 0.111618 0.296006
+ 0.369655 0.431793 0.446467
+
+
+ k=( 0.333333 0.666667 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113035 -0.037904 0.048270 0.127596 0.261634
+ 0.420550 0.443710 0.459417
+
+
+ k=( 0.222222 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110945 -0.043462 0.059349 0.111457 0.295723
+ 0.375652 0.426071 0.446094
+
+
+ k=( 0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109189 -0.046050 0.056338 0.115361 0.302576
+ 0.367585 0.424001 0.446262
+
+
+ k=( 0.000000 -0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108446 -0.045852 0.046311 0.133054 0.268057
+ 0.413948 0.437455 0.465178
+
+
+ k=( -0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108245 -0.047913 0.057313 0.115304 0.302463
+ 0.369243 0.422481 0.446488
+
+
+ k=( 0.222222 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109701 -0.045833 0.059798 0.112138 0.297092
+ 0.375555 0.423779 0.446857
+
+
+ k=( 0.333333 0.333333 0.666667): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112137 -0.039583 0.047995 0.128663 0.263012
+ 0.418762 0.442240 0.460767
+
+
+ k=( 0.444444 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113602 -0.037394 0.055068 0.112362 0.297481
+ 0.367915 0.430851 0.447158
+
+
+ k=( 0.444444 0.555556 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138067 -0.025969 0.087718 0.135902 0.307641
+ 0.322439 0.398966 0.445742
+
+
+ k=( 0.333333 0.555556 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141591 -0.013763 0.069130 0.146721 0.283561
+ 0.383102 0.385712 0.469561
+
+
+ k=( 0.222222 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137095 -0.010941 0.062664 0.126150 0.314145
+ 0.353439 0.384617 0.458380
+
+
+ k=( 0.111111 0.555556 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124103 -0.027193 0.069845 0.109532 0.292077
+ 0.346125 0.385663 0.481177
+
+
+ k=( 0.000000 0.555556 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103647 -0.049580 0.057710 0.119925 0.253650
+ 0.335958 0.465900 0.473195
+
+
+ k=( -0.111111 0.555556 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082091 -0.068815 0.056605 0.098434 0.284208
+ 0.336510 0.447509 0.458405
+
+
+ k=( 0.222222 0.444444 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096093 -0.051393 0.060628 0.082637 0.345366
+ 0.351571 0.373953 0.438733
+
+
+ k=( 0.333333 0.444444 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113739 -0.037210 0.055552 0.111727 0.297621
+ 0.367003 0.430474 0.447825
+
+
+ k=( 0.555556 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128126 -0.032980 0.073872 0.134678 0.271404
+ 0.385060 0.394354 0.434209
+
+
+ k=( 0.444444 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149847 -0.000619 0.091923 0.129152 0.266168
+ 0.360251 0.395977 0.407727
+
+
+ k=( 0.333333 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164922 0.018697 0.095510 0.146270 0.305439
+ 0.335935 0.382994 0.400835
+
+
+ k=( 0.222222 0.444444 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169817 0.028465 0.084817 0.164645 0.302193
+ 0.366234 0.373986 0.419496
+
+
+ k=( 0.111111 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164119 0.013823 0.099769 0.145616 0.310565
+ 0.335073 0.378473 0.405837
+
+
+ k=( 0.000000 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148153 -0.007040 0.092793 0.133089 0.270652
+ 0.355926 0.397095 0.410241
+
+
+ k=( -0.111111 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123278 -0.028963 0.067918 0.112981 0.291092
+ 0.346251 0.389448 0.477859
+
+
+ k=( -0.222222 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094428 -0.053853 0.059446 0.084746 0.343285
+ 0.354989 0.374238 0.437069
+
+
+ k=( 0.666667 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097593 -0.049052 0.061574 0.080761 0.347597
+ 0.348192 0.373357 0.440553
+
+
+ k=( 0.555556 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.126006 -0.022185 0.069220 0.107079 0.287499
+ 0.349989 0.385566 0.479083
+
+
+ k=( 0.444444 0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165080 0.019360 0.096526 0.144322 0.306392
+ 0.333966 0.383045 0.402464
+
+
+ k=( 0.333333 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184331 0.040115 0.145592 0.153093 0.288161
+ 0.333209 0.361426 0.402423
+
+
+ k=( 0.222222 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.193077 0.061811 0.130719 0.180414 0.301272
+ 0.333513 0.342333 0.428451
+
+
+ k=( 0.111111 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190657 0.070058 0.120117 0.160402 0.293650
+ 0.342930 0.366459 0.389069
+
+
+ k=( 0.000000 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177127 0.046708 0.118909 0.136681 0.261771
+ 0.321320 0.405799 0.417553
+
+
+ k=( -0.111111 0.333333 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153453 0.010303 0.094439 0.121682 0.272417
+ 0.310581 0.405196 0.466282
+
+
+ k=( -0.222222 0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123848 -0.028621 0.074448 0.106616 0.284283
+ 0.353638 0.388566 0.484069
+
+
+ k=( 0.666667 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112304 -0.041006 0.060155 0.109387 0.294576
+ 0.373907 0.427301 0.447834
+
+
+ k=( 0.555556 0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137565 -0.009433 0.062780 0.124832 0.312728
+ 0.354380 0.384280 0.458470
+
+
+ k=( 0.444444 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.170087 0.030182 0.084646 0.162948 0.300965
+ 0.367658 0.373428 0.420003
+
+
+ k=( 0.333333 0.222222 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.193158 0.062477 0.131680 0.178219 0.301068
+ 0.335831 0.340751 0.428173
+
+
+ k=( 0.222222 0.222222 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205980 0.086348 0.176874 0.181625 0.278909
+ 0.327944 0.332423 0.438734
+
+
+ k=( 0.111111 0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207518 0.107884 0.160404 0.167990 0.285279
+ 0.332286 0.359214 0.385615
+
+
+ k=( 0.000000 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197635 0.094282 0.142125 0.149275 0.254278
+ 0.336299 0.397058 0.398014
+
+
+ k=( -0.111111 0.222222 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176960 0.044327 0.128757 0.130024 0.257856
+ 0.323605 0.407011 0.421590
+
+
+ k=( -0.222222 0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148181 -0.008106 0.101480 0.126148 0.263123
+ 0.362182 0.397537 0.416435
+
+
+ k=( -0.333333 0.222222 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125423 -0.040145 0.081480 0.131431 0.268359
+ 0.389809 0.403341 0.432749
+
+
+ k=( 0.555556 0.222222 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140758 -0.017350 0.073427 0.144714 0.282125
+ 0.386808 0.391572 0.466319
+
+
+ k=( 0.444444 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164478 0.015629 0.099789 0.143886 0.310161
+ 0.333363 0.379623 0.406188
+
+
+ k=( 0.333333 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190773 0.071643 0.119978 0.158623 0.294181
+ 0.342416 0.365644 0.389208
+
+
+ k=( 0.222222 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207541 0.108494 0.161457 0.166136 0.285571
+ 0.333057 0.358082 0.384926
+
+
+ k=( 0.111111 0.111111 0.222222): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213152 0.121658 0.157037 0.195575 0.312673
+ 0.317047 0.322868 0.399016
+
+
+ k=( 0.000000 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207245 0.100814 0.165476 0.170522 0.287270
+ 0.334346 0.358874 0.384468
+
+
+ k=( -0.111111 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190171 0.063908 0.120742 0.167514 0.291890
+ 0.343722 0.369995 0.388704
+
+
+ k=( -0.222222 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163595 0.011329 0.098706 0.150217 0.303862
+ 0.338377 0.382687 0.408067
+
+
+ k=( -0.333333 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135233 -0.033635 0.092071 0.136431 0.307283
+ 0.324750 0.403907 0.447836
+
+
+ k=( 0.555556 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135947 -0.031945 0.092850 0.134043 0.312425
+ 0.320035 0.404888 0.441858
+
+
+ k=( 0.444444 0.000000 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148576 -0.005487 0.092458 0.132341 0.269403
+ 0.357068 0.396350 0.410082
+
+
+ k=( 0.333333 0.000000 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177227 0.047607 0.118783 0.135957 0.261362
+ 0.321831 0.404987 0.417251
+
+
+ k=( 0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197628 0.093909 0.143443 0.148423 0.254354
+ 0.336074 0.397123 0.397765
+
+
+ k=( 0.111111 0.000000 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207216 0.100055 0.165046 0.172052 0.287032
+ 0.333446 0.359893 0.384899
+
+
+ k=( 0.000000 0.000000 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205362 0.077624 0.179059 0.188482 0.283454
+ 0.328333 0.336763 0.434943
+
+
+ k=( -0.111111 0.000000 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192186 0.052865 0.133658 0.187321 0.305022
+ 0.332267 0.347664 0.425437
+
+
+ k=( -0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168716 0.022026 0.085321 0.171206 0.306871
+ 0.361139 0.376533 0.417442
+
+
+ k=( -0.333333 0.000000 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139100 -0.021094 0.069410 0.152011 0.288527
+ 0.381129 0.386776 0.467395
+
+
+ k=( 0.555556 0.000000 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124873 -0.040200 0.074614 0.138029 0.274865
+ 0.385976 0.395764 0.430687
+
+
+ k=( 0.444444 -0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123685 -0.027942 0.067598 0.112784 0.289771
+ 0.347276 0.389785 0.476876
+
+
+ k=( 0.333333 -0.111111 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153429 0.010127 0.094650 0.121683 0.272583
+ 0.310312 0.405244 0.466091
+
+
+ k=( 0.222222 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176836 0.043143 0.128716 0.131325 0.258420
+ 0.322712 0.407453 0.422191
+
+
+ k=( 0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190042 0.062272 0.121281 0.169037 0.291593
+ 0.343725 0.370866 0.388583
+
+
+ k=( 0.000000 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192099 0.052173 0.133127 0.189110 0.305361
+ 0.330556 0.348616 0.425854
+
+
+ k=( -0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182926 0.030099 0.151087 0.157452 0.291072
+ 0.330035 0.371897 0.403214
+
+
+ k=( -0.222222 -0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163154 0.008891 0.100846 0.149888 0.306545
+ 0.337920 0.380549 0.410178
+
+
+ k=( -0.333333 -0.111111 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135038 -0.017238 0.062476 0.131414 0.318918
+ 0.352446 0.383608 0.457000
+
+
+ k=( -0.444444 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109988 -0.044244 0.054477 0.116529 0.300708
+ 0.370276 0.427345 0.444538
+
+
+ k=( 0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094269 -0.054121 0.059630 0.084696 0.343810
+ 0.354166 0.374473 0.437209
+
+
+ k=( 0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123342 -0.029929 0.074976 0.106876 0.285506
+ 0.352416 0.388452 0.485022
+
+
+ k=( 0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147709 -0.009797 0.101660 0.127245 0.264287
+ 0.360840 0.397983 0.417082
+
+
+ k=( 0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163209 0.009451 0.098989 0.151732 0.304469
+ 0.339779 0.381539 0.407754
+
+
+ k=( 0.000000 -0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168430 0.020384 0.085655 0.172603 0.308344
+ 0.359584 0.377417 0.416842
+
+
+ k=( -0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162988 0.008259 0.100032 0.151550 0.305850
+ 0.339521 0.380494 0.408813
+
+
+ k=( -0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147238 -0.011447 0.101944 0.128149 0.265539
+ 0.359483 0.398622 0.417517
+
+
+ k=( -0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122562 -0.031780 0.074739 0.108308 0.286575
+ 0.351178 0.389573 0.484705
+
+
+ k=( -0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093272 -0.055586 0.059439 0.085406 0.344516
+ 0.353836 0.374934 0.436327
+
+
+ k=( 0.444444 0.666667 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096737 -0.050430 0.061236 0.081692 0.347150
+ 0.349014 0.373785 0.439794
+
+
+ k=( 0.333333 0.666667 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111124 -0.043342 0.060548 0.110182 0.295836
+ 0.373874 0.425080 0.448493
+
+
+ k=( -0.222222 0.333333 -0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124212 -0.042678 0.081691 0.132576 0.269590
+ 0.390228 0.403725 0.431407
+
+
+ k=( 0.111111 -0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134214 -0.036025 0.091986 0.138036 0.307992
+ 0.326369 0.403319 0.446634
+
+
+ k=( 0.000000 -0.333333 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138333 -0.023307 0.069896 0.153054 0.289969
+ 0.381318 0.386904 0.466764
+
+
+ k=( -0.111111 -0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134514 -0.018769 0.062537 0.132510 0.320604
+ 0.351524 0.383628 0.456887
+
+
+ k=( -0.222222 -0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122282 -0.032354 0.073990 0.109518 0.286336
+ 0.351206 0.390797 0.483452
+
+
+ k=( -0.333333 -0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103309 -0.051268 0.063541 0.115825 0.248520
+ 0.340376 0.473202 0.474225
+
+
+ k=( -0.444444 -0.333333 0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087542 -0.062711 0.059928 0.094517 0.279450
+ 0.340985 0.448421 0.458485
+
+
+ k=( 0.444444 0.555556 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125738 -0.022830 0.068586 0.108286 0.287205
+ 0.349994 0.386891 0.477746
+
+
+ k=( 0.333333 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137065 -0.011088 0.062780 0.126195 0.313972
+ 0.354034 0.384099 0.457998
+
+
+ k=( 0.222222 0.555556 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140025 -0.019549 0.073718 0.146045 0.283393
+ 0.387236 0.391554 0.465053
+
+
+ k=( 0.111111 0.555556 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134969 -0.034278 0.092633 0.135753 0.312699
+ 0.322106 0.404369 0.440587
+
+
+ k=( 0.000000 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123693 -0.042667 0.075005 0.138873 0.276230
+ 0.386812 0.395656 0.429371
+
+
+ k=( 0.111111 0.444444 -0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108793 -0.046470 0.054881 0.117121 0.302153
+ 0.370070 0.425479 0.444482
+
+
+ k=( 0.222222 0.444444 -0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092365 -0.056855 0.059065 0.086175 0.344560
+ 0.354458 0.375142 0.435333
+
+
+ k=( 0.333333 0.444444 -0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087643 -0.062572 0.059879 0.094517 0.279460
+ 0.341019 0.447888 0.458878
+
+
+ k=( 0.555556 0.555556 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107394 -0.043459 0.059216 0.116145 0.248900
+ 0.340348 0.465607 0.471570
+
+
+ k=( 0.444444 0.444444 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134081 -0.013248 0.091592 0.112331 0.242232
+ 0.282473 0.478248 0.479498
+
+
+ k=( 0.333333 0.444444 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154077 0.013451 0.094923 0.117879 0.273838
+ 0.310277 0.401335 0.466303
+
+
+ k=( 0.222222 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164068 0.013199 0.101647 0.144308 0.309754
+ 0.333574 0.379729 0.409336
+
+
+ k=( 0.111111 0.444444 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163671 -0.006767 0.128366 0.163217 0.291627
+ 0.336831 0.349235 0.472762
+
+
+ k=( 0.000000 0.444444 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153349 -0.024356 0.131422 0.154859 0.287141
+ 0.333154 0.353516 0.450066
+
+
+ k=( -0.111111 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134462 -0.034996 0.088447 0.141033 0.309654
+ 0.328211 0.399061 0.440976
+
+
+ k=( -0.222222 0.444444 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109513 -0.045404 0.055846 0.115832 0.299148
+ 0.373617 0.426617 0.443952
+
+
+ k=( 0.666667 0.444444 0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085136 -0.065457 0.058044 0.096763 0.281562
+ 0.339021 0.447491 0.458753
+
+
+ k=( 0.555556 0.444444 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105986 -0.045596 0.085008 0.091087 0.267828
+ 0.278098 0.465068 0.535453
+
+
+ k=( 0.444444 0.333333 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154298 0.014699 0.094735 0.116749 0.274231
+ 0.310289 0.399975 0.466594
+
+
+ k=( 0.333333 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177550 0.050720 0.118976 0.132564 0.260115
+ 0.323739 0.404123 0.414861
+
+
+ k=( 0.222222 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190649 0.069824 0.120340 0.160508 0.293724
+ 0.343050 0.366106 0.388764
+
+
+ k=( 0.111111 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192634 0.056593 0.136042 0.179214 0.303643
+ 0.338546 0.342723 0.425182
+
+
+ k=( 0.000000 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183420 0.033648 0.146355 0.158095 0.291789
+ 0.336078 0.363705 0.397929
+
+
+ k=( -0.111111 0.333333 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163639 0.012028 0.096620 0.151367 0.307526
+ 0.340888 0.378445 0.401314
+
+
+ k=( -0.222222 0.333333 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135591 -0.015516 0.062248 0.130284 0.317425
+ 0.352738 0.384062 0.457677
+
+
+ k=( -0.333333 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110958 -0.043043 0.057455 0.112880 0.299784
+ 0.367784 0.425564 0.447899
+
+
+ k=( 0.555556 0.333333 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124772 -0.025801 0.071675 0.106895 0.289751
+ 0.348634 0.384379 0.482972
+
+
+ k=( 0.444444 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164454 0.015316 0.100760 0.143197 0.309750
+ 0.332627 0.380266 0.407937
+
+
+ k=( 0.333333 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190770 0.071550 0.120070 0.158660 0.294210
+ 0.342465 0.365506 0.389095
+
+
+ k=( 0.222222 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207566 0.109236 0.162438 0.164198 0.285835
+ 0.333987 0.356855 0.384269
+
+
+ k=( 0.111111 0.222222 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213206 0.123680 0.156451 0.193512 0.311982
+ 0.318850 0.321761 0.398871
+
+
+ k=( 0.000000 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207332 0.103039 0.163461 0.169933 0.287111
+ 0.334929 0.357675 0.384043
+
+
+ k=( -0.111111 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190295 0.065519 0.120176 0.166115 0.292218
+ 0.343608 0.369055 0.388737
+
+
+ k=( -0.222222 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163758 0.011990 0.099488 0.148558 0.304518
+ 0.336750 0.382806 0.409476
+
+
+ k=( -0.333333 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135397 -0.033389 0.093500 0.134680 0.307960
+ 0.322931 0.405860 0.447699
+
+
+ k=( 0.555556 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135958 -0.032073 0.094306 0.132615 0.312853
+ 0.318399 0.406729 0.442758
+
+
+ k=( 0.444444 0.111111 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164208 -0.004767 0.128251 0.161702 0.290759
+ 0.335846 0.348947 0.473513
+
+
+ k=( 0.333333 0.111111 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192828 0.058504 0.135741 0.177349 0.302778
+ 0.339424 0.341264 0.425748
+
+
+ k=( 0.222222 0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213259 0.125653 0.156234 0.191111 0.312031
+ 0.319967 0.320654 0.398680
+
+
+ k=( 0.111111 0.111111 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222792 0.162875 0.190901 0.196096 0.293648
+ 0.311699 0.315286 0.365171
+
+
+ k=( 0.000000 0.111111 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220755 0.163442 0.176637 0.187148 0.283027
+ 0.331868 0.335631 0.356799
+
+
+ k=( -0.111111 0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207262 0.101445 0.159864 0.176353 0.285307
+ 0.330883 0.362686 0.386890
+
+
+ k=( -0.222222 0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183405 0.033324 0.148780 0.156922 0.288898
+ 0.328785 0.370983 0.405497
+
+
+ k=( -0.333333 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153789 -0.023345 0.140037 0.145787 0.283869
+ 0.326580 0.361922 0.457002
+
+
+ k=( 0.555556 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140654 -0.043008 0.130100 0.150310 0.283852
+ 0.327918 0.353005 0.504249
+
+
+ k=( 0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154036 -0.022351 0.130885 0.154176 0.286158
+ 0.331611 0.353607 0.451269
+
+
+ k=( 0.333333 0.000000 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183648 0.035227 0.145466 0.157657 0.290784
+ 0.335008 0.363523 0.399044
+
+
+ k=( 0.222222 0.000000 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207389 0.104478 0.162181 0.169705 0.286768
+ 0.334550 0.357547 0.384049
+
+
+ k=( 0.111111 0.000000 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220754 0.162354 0.178662 0.186317 0.282987
+ 0.332489 0.334893 0.356741
+
+
+ k=( 0.000000 0.000000 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222659 0.151946 0.194718 0.205273 0.299301
+ 0.308528 0.314579 0.362610
+
+
+ k=( -0.111111 0.000000 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212989 0.116938 0.156749 0.202823 0.309909
+ 0.317331 0.325150 0.399374
+
+
+ k=( -0.222222 0.000000 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192412 0.055317 0.131177 0.188015 0.303658
+ 0.329475 0.347814 0.427151
+
+
+ k=( -0.333333 0.000000 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163677 -0.006261 0.121797 0.171372 0.292272
+ 0.334972 0.344972 0.474739
+
+
+ k=( -0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140370 -0.043322 0.122305 0.159217 0.285960
+ 0.331719 0.344674 0.503584
+
+
+ k=( 0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135281 -0.032906 0.087214 0.141157 0.308298
+ 0.328297 0.397687 0.442329
+
+
+ k=( 0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163840 0.013178 0.095618 0.151589 0.306180
+ 0.341141 0.379538 0.400034
+
+
+ k=( 0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190289 0.065393 0.120286 0.166194 0.292257
+ 0.343663 0.368866 0.388538
+
+
+ k=( 0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207199 0.099854 0.161159 0.176869 0.285701
+ 0.331111 0.362721 0.386628
+
+
+ k=( 0.000000 -0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212933 0.115196 0.157355 0.204671 0.309970
+ 0.316345 0.326098 0.399397
+
+
+ k=( -0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207137 0.098356 0.162533 0.177163 0.286117
+ 0.331416 0.362728 0.386398
+
+
+ k=( -0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190162 0.063718 0.120903 0.167645 0.291947
+ 0.343805 0.369704 0.388379
+
+
+ k=( -0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163652 0.012205 0.095747 0.152620 0.305122
+ 0.342018 0.380109 0.400331
+
+
+ k=( -0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135128 -0.033281 0.087193 0.141530 0.307609
+ 0.328921 0.397556 0.443385
+
+
+ k=( -0.444444 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110336 -0.043712 0.054942 0.115894 0.299182
+ 0.372075 0.428062 0.444087
+
+
+ k=( -0.333333 0.222222 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135572 -0.015603 0.062313 0.130314 0.317291
+ 0.353130 0.383757 0.457408
+
+
+ k=( -0.222222 0.222222 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163538 0.010743 0.100587 0.148410 0.305818
+ 0.336552 0.381714 0.410529
+
+
+ k=( -0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183165 0.031694 0.149684 0.157482 0.289943
+ 0.329336 0.371526 0.404356
+
+
+ k=( 0.000000 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192212 0.053376 0.131911 0.189471 0.304646
+ 0.329140 0.348721 0.426739
+
+
+ k=( 0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190038 0.062205 0.121337 0.169088 0.291613
+ 0.343755 0.370761 0.388459
+
+
+ k=( 0.222222 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176715 0.042039 0.129198 0.131985 0.258992
+ 0.321876 0.408087 0.422620
+
+
+ k=( -0.333333 -0.222222 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153189 0.008845 0.095134 0.122546 0.272335
+ 0.310149 0.406573 0.465981
+
+
+ k=( -0.444444 -0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123405 -0.028803 0.068375 0.112774 0.288267
+ 0.348716 0.390807 0.476929
+
+
+ k=( 0.555556 0.333333 -0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085002 -0.065627 0.058090 0.096765 0.281551
+ 0.338989 0.447997 0.458387
+
+
+ k=( -0.333333 0.333333 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110084 -0.044868 0.058464 0.112834 0.299655
+ 0.369396 0.424034 0.448184
+
+
+ k=( -0.222222 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134548 -0.035534 0.094829 0.134556 0.309404
+ 0.322700 0.407159 0.446354
+
+
+ k=( -0.111111 0.333333 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153082 -0.025384 0.139847 0.147282 0.284858
+ 0.327458 0.362413 0.455822
+
+
+ k=( 0.000000 0.333333 -0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163128 -0.008290 0.122309 0.172471 0.293175
+ 0.336173 0.345044 0.474775
+
+
+ k=( 0.111111 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163258 0.010114 0.096815 0.153470 0.305384
+ 0.342589 0.379585 0.401984
+
+
+ k=( 0.222222 0.333333 -0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152964 0.007710 0.095395 0.123465 0.271993
+ 0.310129 0.407843 0.466089
+
+
+ k=( 0.333333 0.333333 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132590 -0.018343 0.096446 0.112032 0.241242
+ 0.282209 0.481619 0.486855
+
+
+ k=( 0.444444 0.333333 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104023 -0.049119 0.084397 0.093733 0.266339
+ 0.278966 0.470631 0.536172
+
+
+ k=( 0.444444 0.555556 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105593 -0.046325 0.085009 0.091520 0.267521
+ 0.278272 0.466242 0.535676
+
+
+ k=( 0.333333 0.555556 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124072 -0.027778 0.072894 0.107076 0.289545
+ 0.348906 0.385196 0.484042
+
+
+ k=( 0.222222 0.555556 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134986 -0.034540 0.095485 0.132960 0.313282
+ 0.319120 0.407916 0.442490
+
+
+ k=( 0.111111 0.555556 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139490 -0.045527 0.130099 0.151673 0.284765
+ 0.328884 0.353370 0.505223
+
+
+ k=( 0.000000 0.444444 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139200 -0.045847 0.122748 0.160081 0.286883
+ 0.333601 0.344158 0.504466
+
+
+ k=( 0.111111 0.444444 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134144 -0.035750 0.088384 0.141795 0.308234
+ 0.329484 0.398738 0.443190
+
+
+ k=( 0.222222 0.444444 -0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122692 -0.030713 0.069476 0.112965 0.288122
+ 0.348997 0.391536 0.478089
+
+
+ k=( 0.333333 0.444444 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103622 -0.049815 0.084397 0.094111 0.266054
+ 0.279152 0.471702 0.536114
+
+
+ k=( 0.444444 0.444444 -0.111111): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082697 -0.073358 0.084101 0.105316 0.235946
+ 0.267975 0.540631 0.551705
+
+
+ k=( 0.444444 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108928 -0.047076 0.103982 0.106062 0.228635
+ 0.243507 0.544644 0.544806
+
+
+ k=( 0.333333 0.444444 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133065 -0.016558 0.092354 0.114396 0.243268
+ 0.280775 0.478807 0.484946
+
+
+ k=( 0.222222 0.444444 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147949 -0.008300 0.096093 0.131231 0.267873
+ 0.358300 0.396421 0.413714
+
+
+ k=( 0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153233 -0.024803 0.133890 0.152824 0.286182
+ 0.329975 0.358027 0.452270
+
+
+ k=( 0.000000 0.444444 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149752 -0.040374 0.158425 0.169485 0.261221
+ 0.324228 0.337325 0.490916
+
+
+ k=( -0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139314 -0.045717 0.125063 0.157405 0.285955
+ 0.330487 0.349122 0.504669
+
+
+ k=( 0.222222 0.555556 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123874 -0.042724 0.077416 0.136753 0.273267
+ 0.387945 0.399679 0.429790
+
+
+ k=( 0.333333 0.555556 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103851 -0.049744 0.060035 0.118251 0.250819
+ 0.338405 0.467909 0.474171
+
+
+ k=( 0.555556 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079828 -0.076290 0.082031 0.107422 0.238065
+ 0.265928 0.539516 0.551379
+
+
+ k=( 0.444444 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133366 -0.015520 0.091375 0.114454 0.243472
+ 0.280811 0.477847 0.483754
+
+
+ k=( 0.333333 0.333333 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159876 0.021918 0.117852 0.120189 0.233614
+ 0.280118 0.469274 0.469598
+
+
+ k=( 0.222222 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176995 0.044966 0.122634 0.135134 0.260458
+ 0.321773 0.405745 0.420028
+
+
+ k=( 0.111111 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183312 0.032774 0.148032 0.157653 0.291070
+ 0.332692 0.367496 0.400415
+
+
+ k=( 0.000000 0.333333 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178605 0.010260 0.164897 0.175995 0.268639
+ 0.329182 0.341889 0.490949
+
+
+ k=( -0.111111 0.333333 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163351 -0.007637 0.124188 0.169330 0.292428
+ 0.335924 0.347309 0.472718
+
+
+ k=( -0.222222 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139025 -0.021724 0.071095 0.150629 0.286955
+ 0.383561 0.389194 0.465334
+
+
+ k=( -0.333333 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110368 -0.042588 0.046884 0.131210 0.265184
+ 0.416947 0.440309 0.461291
+
+
+ k=( 0.555556 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104722 -0.048119 0.059164 0.118316 0.250895
+ 0.338385 0.466477 0.473590
+
+
+ k=( 0.444444 0.222222 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148480 -0.006117 0.094097 0.131426 0.267991
+ 0.358366 0.395884 0.411856
+
+
+ k=( 0.333333 0.222222 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177164 0.046736 0.120622 0.135196 0.260674
+ 0.322123 0.404899 0.418549
+
+
+ k=( 0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197624 0.093689 0.144530 0.147610 0.254400
+ 0.335940 0.397274 0.397501
+
+
+ k=( 0.111111 0.222222 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207275 0.101458 0.163440 0.172177 0.286643
+ 0.333047 0.359831 0.384976
+
+
+ k=( 0.000000 0.222222 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205487 0.079334 0.177209 0.188678 0.282404
+ 0.326866 0.337312 0.435696
+
+
+ k=( -0.111111 0.222222 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192385 0.054793 0.132914 0.185932 0.303933
+ 0.332389 0.347039 0.425859
+
+
+ k=( -0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168999 0.023726 0.084921 0.169835 0.305320
+ 0.362814 0.375647 0.418048
+
+
+ k=( -0.333333 0.222222 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139441 -0.020292 0.069990 0.150807 0.286992
+ 0.382137 0.388066 0.466620
+
+
+ k=( 0.555556 0.222222 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124966 -0.040224 0.075809 0.136979 0.273359
+ 0.386571 0.397809 0.430845
+
+
+ k=( 0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153981 -0.022574 0.132086 0.153191 0.285672
+ 0.330004 0.355903 0.452349
+
+
+ k=( 0.333333 0.111111 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183595 0.034784 0.146330 0.157410 0.290420
+ 0.333291 0.365471 0.400274
+
+
+ k=( 0.222222 0.111111 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207361 0.103655 0.162396 0.170617 0.286537
+ 0.333565 0.358687 0.384552
+
+
+ k=( 0.111111 0.111111 0.000000): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220753 0.161792 0.179995 0.185610 0.282962
+ 0.333263 0.334049 0.356706
+
+
+ k=( 0.000000 0.111111 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222686 0.153987 0.192453 0.205185 0.297897
+ 0.308159 0.315918 0.363120
+
+
+ k=( -0.111111 0.111111 0.000000): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213044 0.118833 0.155937 0.201073 0.309539
+ 0.318797 0.324010 0.399332
+
+
+ k=( -0.222222 0.111111 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192498 0.056044 0.131648 0.186264 0.303286
+ 0.331030 0.347065 0.426687
+
+
+ k=( -0.333333 0.111111 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163787 -0.005932 0.122719 0.169818 0.291888
+ 0.334797 0.346165 0.473717
+
+
+ k=( -0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140426 -0.043258 0.123439 0.157902 0.285487
+ 0.330180 0.347151 0.503649
+
+
+ k=( -0.444444 0.000000 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150712 -0.038089 0.157464 0.169317 0.260464
+ 0.322998 0.336698 0.490036
+
+
+ k=( -0.333333 0.000000 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178978 0.012040 0.163835 0.175744 0.267816
+ 0.327978 0.341293 0.491016
+
+
+ k=( -0.222222 0.000000 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205611 0.081072 0.175901 0.188245 0.281431
+ 0.326085 0.337165 0.436446
+
+
+ k=( -0.111111 0.000000 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222713 0.156144 0.190648 0.204473 0.296617
+ 0.308373 0.316597 0.363620
+
+
+ k=( 0.000000 0.000000 0.000000): 259 3-d basis functions
+ the 8 eigenvalues are:
+ -0.228537 0.198174 0.203768 0.215865 0.293916
+ 0.300677 0.304188 0.320855
+
+
+ fermi energy and band-weighting factors:
+
+FERMIE:
+ first approx. to ef (T=0) : 0.215865 htr (energy of the highest occ. eigenvalue)
+ number of occ. states (T=0) : 1460
+ first approx. to seigv (T=0) : 0.175553 htr
+ sum of weights of occ. states : 4.000000
+ sum of semicore eigenvalues : 0.000000 htr
+ sum of semicore charge : 0.000000 e
+
+
+
+FERHIS: Fermi-Energy by histogram:
+
+ bandgap : 0.012058 htr
+ charge neutrality (T=0) : 0.000000 (zero if the highest occ. eigenvalue is "entirely" occupied)
+
+ EF_NEWTON: Adjust Fermi-Energy by Newton-Method.
+
+ Number of iterations needed : 4
+ The error in the weight is : 0.77570E-14
+ The error in ef is : -0.57127E-12 htr
+
+
+ --> new fermi energy : 0.221165 htr
+ valence charge : 8.000000 e
+ actual charge blw ef-8kt : 7.997257 e
+ actual charge blw ef+8kt : 8.000000 e
+ number of occ. states : 1463
+ sum of the valence weights : 4.000000
+ entropy : 0.000196 *kb htr/K = 0.00000 htr/K
+
+ sum of val. single particle energies: 0.1755532796 htr
+
+
+
+ valence density: spin= 1
+
+ l-like charge
+ atom s p d f total
+ --> 1 0.89062 1.17110 0.08213 0.00603 2.15148
+ --> 2 0.89062 1.17110 0.08213 0.00603 2.15148
+ Energy Parameters for spin: 1
+ Max. mismatch of energy parameters: 0.000000
+
+ energy parameters for window 1
+ atom s p d f
+ --> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+ --> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+
+ total charge for spin 1= 8.000000
+ interst. charge = 3.697039
+ mt charge= 2.151480 2.151480
+
+ total charge = 8.000000
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2040 2.
+ 2. 0. 0.5 -4.7110 2.
+ 2. 1. 0.5 -3.1113 2.
+ 2. 1. 1.5 -3.0875 4.
+ atom type 1 (spin 1)
+ kinetic energy= 0.285373128826E+03 sum of the eigenvalues= -0.158402853372E+03
+ 0.00178876 electrons lost from core.
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2040 2.
+ 2. 0. 0.5 -4.7110 2.
+ 2. 1. 0.5 -3.1113 2.
+ 2. 1. 1.5 -3.0875 4.
+ atom type 2 (spin 1)
+ kinetic energy= 0.285373128847E+03 sum of the eigenvalues= -0.158402853450E+03
+ 0.00178876 electrons lost from core.
+
+ alpha= 1.39398 acoff= 0.09674
+
+ alpha= 1.39398 acoff= 0.09674
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.700516
+ mt charge= 12.149742 12.149742
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.700516
+ mt charge= 12.149742 12.149742
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+
+ t o t a l e n e r g y
+
+ sum of eigenvalues = -316.6301535424
+
+ density-coulomb potential int -844.4093557974
+
+ density-effective potential i -898.3187527641
+
+ charge density-ex.-corr.energ -41.7439073447
+
+ FORCES: EQUATION A3 FOR ATOM TYPE 1
+ FX_A3= -0.013500 0.000000 FY_A3= -0.008895 0.000000 FZ_A3= -0.004181 0.000000
+ FORCES: EQUATION A3 FOR ATOM TYPE 2
+ FX_A3= 0.013500 0.000000 FY_A3= 0.008895 0.000000 FZ_A3= 0.004181 0.000000
+
+ el.-nucl. inter. diff. m.t. 342.2691452581
+
+ Madelung term for atom type: -6.6366337279
+
+ el.-nucl. inter. diff. m.t. 342.2691451592
+
+ Madelung term for atom type: -6.6366337634
+
+
+ ----> total energy= -580.0715439303 htr
+
+ ***** TOTAL FORCES ON ATOMS *****
+
+ TOTAL FORCE FOR ATOM TYPE= 1 X= 1.292 Y= 1.292 Z= 1.292
+ FX_TOT=-0.013500 FY_TOT=-0.008895 FZ_TOT=-0.004181
+ TOTAL FORCE FOR ATOM TYPE= 2 X= -1.369 Y= -1.344 Z= -1.318
+ FX_TOT= 0.013500 FY_TOT= 0.008895 FZ_TOT= 0.004181
+eps_force= 0.00001max= 0.00005
+
+
+ ---->(tkb*entropy) TS= 0.0000001955 htr
+
+
+ ----> free energy= -580.0715441258 htr
+
+
+ extrapolation for T->0
+ ----> total electron energy= -580.0715440280 htr
+ wrtdop title:alpha Si ordered*
+ wrtdop title:alpha Si ordered*
+ <vi|w|Fm> for it 2 -0.191157
+ <vi|w|Fm> for it 3 0.078662
+ <vi|w|Fm> for it 4 0.050906
+ <vi|w|Fm> for it 5 0.743061
+ <vi|w|Fm> for it 6 0.121798
+
+----> distance of charge densities for spin 1 it= 7: 0.027278 me/bohr**3
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701148
+ mt charge= 12.149426 12.149426
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701148
+ mt charge= 12.149426 12.149426
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+ ******* it= 7 is completed********
+
+
+
+ it= 8
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701148
+ mt charge= 12.149426 12.149426
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701148
+ mt charge= 12.149426 12.149426
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+ p o t e n t i a l g e n e r a t o r
+
+
+ multipole moments for atom type= 1
+
+ l m original plane wave
+ 0 0 -0.52204E+00 0.00000E+00 0.77847E+00 -0.15983E-14
+ 1 0 0.16734E-02 0.00000E+00 0.14132E-02 -0.74347E-15
+ 1 1 -0.49359E-02 0.31536E-02 -0.40572E-02 0.25995E-02
+ 1 -1 0.49359E-02 0.31536E-02 0.40572E-02 0.25995E-02
+ 1 1 -0.49359E-02 0.31536E-02 -0.40572E-02 0.25995E-02
+ 1 -1 0.49359E-02 0.31536E-02 0.40572E-02 0.25995E-02
+ 2 0 0.52189E-03 0.00000E+00 0.49860E-03 0.59471E-16
+ 2 1 0.12344E-01 -0.18687E-01 0.11741E-01 -0.17748E-01
+ 2 -1 -0.12344E-01 -0.18687E-01 -0.11741E-01 -0.17748E-01
+ 2 2 -0.29024E-03 0.58677E-02 -0.27738E-03 0.56336E-02
+ 2 -2 -0.29024E-03 -0.58677E-02 -0.27738E-03 -0.56336E-02
+ 2 1 0.12344E-01 -0.18687E-01 0.11741E-01 -0.17748E-01
+ 2 -1 -0.12344E-01 -0.18687E-01 -0.11741E-01 -0.17748E-01
+ 2 2 -0.29024E-03 0.58677E-02 -0.27738E-03 0.56336E-02
+ 2 -2 -0.29024E-03 -0.58677E-02 -0.27738E-03 -0.56336E-02
+ 3 0 -0.84941E-02 0.00000E+00 -0.82471E-02 -0.11392E-14
+ 3 1 -0.10734E-01 0.72020E-02 -0.10355E-01 0.69535E-02
+ 3 -1 0.10734E-01 0.72020E-02 0.10355E-01 0.69535E-02
+ 3 2 -0.55430E-05 0.46959E+00 -0.47329E-05 0.46247E+00
+ 3 -2 -0.55430E-05 -0.46959E+00 -0.47329E-05 -0.46247E+00
+ 3 3 0.13840E-01 0.92668E-02 0.13353E-01 0.89506E-02
+ 3 -3 -0.13840E-01 0.92668E-02 -0.13353E-01 0.89506E-02
+ 3 1 -0.10734E-01 0.72020E-02 -0.10355E-01 0.69535E-02
+ 3 -1 0.10734E-01 0.72020E-02 0.10355E-01 0.69535E-02
+ 3 2 -0.55430E-05 0.46959E+00 -0.47329E-05 0.46247E+00
+ 3 -2 -0.55430E-05 -0.46959E+00 -0.47329E-05 -0.46247E+00
+ 3 3 0.13840E-01 0.92668E-02 0.13353E-01 0.89506E-02
+ 3 -3 -0.13840E-01 0.92668E-02 -0.13353E-01 0.89506E-02
+ 4 0 -0.27307E+00 0.00000E+00 -0.26911E+00 0.10263E-14
+ 4 1 0.34640E-03 -0.37935E-03 0.41257E-03 -0.48684E-03
+ 4 -1 -0.34640E-03 -0.37935E-03 -0.41257E-03 -0.48684E-03
+ 4 2 -0.31491E-03 -0.10919E-02 -0.30581E-03 -0.11515E-02
+ 4 -2 -0.31491E-03 0.10919E-02 -0.30581E-03 0.11515E-02
+ 4 3 0.83744E-03 0.95875E-03 0.10171E-02 0.12457E-02
+ 4 -3 -0.83744E-03 0.95875E-03 -0.10171E-02 0.12457E-02
+ 4 4 -0.16267E+00 -0.84916E-05 -0.16031E+00 -0.79833E-05
+ 4 -4 -0.16267E+00 0.84916E-05 -0.16031E+00 0.79833E-05
+ 4 1 0.34640E-03 -0.37935E-03 0.41257E-03 -0.48684E-03
+ 4 -1 -0.34640E-03 -0.37935E-03 -0.41257E-03 -0.48684E-03
+ 4 2 -0.31491E-03 -0.10919E-02 -0.30581E-03 -0.11515E-02
+ 4 -2 -0.31491E-03 0.10919E-02 -0.30581E-03 0.11515E-02
+ 4 3 0.83744E-03 0.95875E-03 0.10171E-02 0.12457E-02
+ 4 -3 -0.83744E-03 0.95875E-03 -0.10171E-02 0.12457E-02
+ 4 4 -0.16267E+00 -0.84916E-05 -0.16031E+00 -0.79833E-05
+ 4 -4 -0.16267E+00 0.84916E-05 -0.16031E+00 0.79833E-05
+ 5 0 0.53229E-02 0.00000E+00 0.52641E-02 -0.68978E-15
+ 5 1 0.43744E-02 -0.27156E-02 0.42151E-02 -0.26123E-02
+ 5 -1 -0.43744E-02 -0.27156E-02 -0.42151E-02 -0.26123E-02
+ 5 2 0.77395E-05 0.61508E-03 0.76062E-05 0.60124E-03
+ 5 -2 0.77395E-05 -0.61508E-03 0.76062E-05 -0.60124E-03
+ 5 3 0.17821E-01 0.11793E-01 0.17489E-01 0.11572E-01
+ 5 -3 -0.17821E-01 0.11793E-01 -0.17489E-01 0.11572E-01
+ 5 4 -0.46738E-02 -0.48301E-03 -0.45595E-02 -0.47202E-03
+ 5 -4 -0.46738E-02 0.48301E-03 -0.45595E-02 0.47202E-03
+ 5 5 -0.37258E-02 0.26170E-02 -0.37318E-02 0.26184E-02
+ 5 -5 0.37258E-02 0.26170E-02 0.37318E-02 0.26184E-02
+ 5 1 0.43744E-02 -0.27156E-02 0.42151E-02 -0.26123E-02
+ 5 -1 -0.43744E-02 -0.27156E-02 -0.42151E-02 -0.26123E-02
+ 5 2 0.77395E-05 0.61508E-03 0.76062E-05 0.60124E-03
+ 5 -2 0.77395E-05 -0.61508E-03 0.76062E-05 -0.60124E-03
+ 5 3 0.17821E-01 0.11793E-01 0.17489E-01 0.11572E-01
+ 5 -3 -0.17821E-01 0.11793E-01 -0.17489E-01 0.11572E-01
+ 5 4 -0.46738E-02 -0.48301E-03 -0.45595E-02 -0.47202E-03
+ 5 -4 -0.46738E-02 0.48301E-03 -0.45595E-02 0.47202E-03
+ 5 5 -0.37258E-02 0.26170E-02 -0.37318E-02 0.26184E-02
+ 5 -5 0.37258E-02 0.26170E-02 0.37318E-02 0.26184E-02
+ 6 0 0.10283E+00 0.00000E+00 0.10178E+00 0.12286E-14
+ 6 1 -0.64039E-02 0.97174E-02 -0.63487E-02 0.96354E-02
+ 6 -1 0.64039E-02 0.97174E-02 0.63487E-02 0.96354E-02
+ 6 2 0.11841E-03 -0.60791E-02 0.11733E-03 -0.60171E-02
+ 6 -2 0.11841E-03 0.60791E-02 0.11733E-03 0.60171E-02
+ 6 3 -0.42896E-02 -0.62275E-02 -0.42487E-02 -0.61688E-02
+ 6 -3 0.42896E-02 -0.62275E-02 0.42487E-02 -0.61688E-02
+ 6 4 -0.19315E+00 -0.54774E-05 -0.19117E+00 -0.55801E-05
+ 6 -4 -0.19315E+00 0.54774E-05 -0.19117E+00 0.55801E-05
+ 6 5 -0.97092E-02 0.14433E-01 -0.96201E-02 0.14303E-01
+ 6 -5 0.97092E-02 0.14433E-01 0.96201E-02 0.14303E-01
+ 6 6 0.17604E-03 -0.20777E-02 0.17445E-03 -0.20576E-02
+ 6 -6 0.17604E-03 0.20777E-02 0.17445E-03 0.20576E-02
+ 6 1 -0.64039E-02 0.97174E-02 -0.63487E-02 0.96354E-02
+ 6 -1 0.64039E-02 0.97174E-02 0.63487E-02 0.96354E-02
+ 6 2 0.11841E-03 -0.60791E-02 0.11733E-03 -0.60171E-02
+ 6 -2 0.11841E-03 0.60791E-02 0.11733E-03 0.60171E-02
+ 6 3 -0.42896E-02 -0.62275E-02 -0.42487E-02 -0.61688E-02
+ 6 -3 0.42896E-02 -0.62275E-02 0.42487E-02 -0.61688E-02
+ 6 4 -0.19315E+00 -0.54774E-05 -0.19117E+00 -0.55801E-05
+ 6 -4 -0.19315E+00 0.54774E-05 -0.19117E+00 0.55801E-05
+ 6 5 -0.97092E-02 0.14433E-01 -0.96201E-02 0.14303E-01
+ 6 -5 0.97092E-02 0.14433E-01 0.96201E-02 0.14303E-01
+ 6 6 0.17604E-03 -0.20777E-02 0.17445E-03 -0.20576E-02
+ 6 -6 0.17604E-03 0.20777E-02 0.17445E-03 0.20576E-02
+ 7 0 0.24629E-02 0.00000E+00 0.24465E-02 0.46349E-14
+ 7 1 0.51585E-02 -0.35463E-02 0.51444E-02 -0.35370E-02
+ 7 -1 -0.51585E-02 -0.35463E-02 -0.51444E-02 -0.35370E-02
+ 7 2 0.24199E-05 -0.12873E+00 0.24105E-05 -0.12878E+00
+ 7 -2 0.24199E-05 0.12873E+00 0.24105E-05 0.12878E+00
+ 7 3 -0.12541E-02 -0.85826E-03 -0.12383E-02 -0.84787E-03
+ 7 -3 0.12541E-02 -0.85826E-03 0.12383E-02 -0.84787E-03
+ 7 4 0.24429E-02 -0.36117E-03 0.24433E-02 -0.36206E-03
+ 7 -4 0.24429E-02 0.36117E-03 0.24433E-02 0.36206E-03
+ 7 5 -0.27230E-02 0.18627E-02 -0.27419E-02 0.18754E-02
+ 7 -5 0.27230E-02 0.18627E-02 0.27419E-02 0.18754E-02
+ 7 6 0.43115E-05 -0.11780E+00 0.42444E-05 -0.11784E+00
+ 7 -6 0.43115E-05 0.11780E+00 0.42444E-05 0.11784E+00
+ 7 7 -0.46996E-02 -0.32243E-02 -0.46767E-02 -0.32091E-02
+ 7 -7 0.46996E-02 -0.32243E-02 0.46767E-02 -0.32091E-02
+ 7 1 0.51585E-02 -0.35463E-02 0.51444E-02 -0.35370E-02
+ 7 -1 -0.51585E-02 -0.35463E-02 -0.51444E-02 -0.35370E-02
+ 7 2 0.24199E-05 -0.12873E+00 0.24105E-05 -0.12878E+00
+ 7 -2 0.24199E-05 0.12873E+00 0.24105E-05 0.12878E+00
+ 7 3 -0.12541E-02 -0.85826E-03 -0.12383E-02 -0.84787E-03
+ 7 -3 0.12541E-02 -0.85826E-03 0.12383E-02 -0.84787E-03
+ 7 4 0.24429E-02 -0.36117E-03 0.24433E-02 -0.36206E-03
+ 7 -4 0.24429E-02 0.36117E-03 0.24433E-02 0.36206E-03
+ 7 5 -0.27230E-02 0.18627E-02 -0.27419E-02 0.18754E-02
+ 7 -5 0.27230E-02 0.18627E-02 0.27419E-02 0.18754E-02
+ 7 6 0.43115E-05 -0.11780E+00 0.42444E-05 -0.11784E+00
+ 7 -6 0.43115E-05 0.11780E+00 0.42444E-05 0.11784E+00
+ 7 7 -0.46996E-02 -0.32243E-02 -0.46767E-02 -0.32091E-02
+ 7 -7 0.46996E-02 -0.32243E-02 0.46767E-02 -0.32091E-02
+ 8 0 0.52636E-01 0.00000E+00 0.56877E-01 -0.11098E-14
+ 8 1 0.59067E-03 -0.93544E-03 0.52849E-03 -0.83452E-03
+ 8 -1 -0.59067E-03 -0.93544E-03 -0.52849E-03 -0.83452E-03
+ 8 2 0.10442E-03 0.31322E-02 0.11464E-03 0.34710E-02
+ 8 -2 0.10442E-03 -0.31322E-02 0.11464E-03 -0.34710E-02
+ 8 3 -0.88142E-03 -0.12357E-02 -0.11225E-02 -0.16029E-02
+ 8 -3 0.88142E-03 -0.12357E-02 0.11225E-02 -0.16029E-02
+ 8 4 0.19349E-01 0.86392E-05 0.20940E-01 0.86848E-05
+ 8 -4 0.19349E-01 -0.86392E-05 0.20940E-01 -0.86848E-05
+ 8 5 -0.56795E-02 0.85178E-02 -0.61393E-02 0.92018E-02
+ 8 -5 0.56795E-02 0.85178E-02 0.61393E-02 0.92018E-02
+ 8 6 0.32654E-03 -0.14339E-02 0.33086E-03 -0.14894E-02
+ 8 -6 0.32654E-03 0.14339E-02 0.33086E-03 0.14894E-02
+ 8 7 -0.33965E-02 -0.50344E-02 -0.38737E-02 -0.57560E-02
+ 8 -7 0.33965E-02 -0.50344E-02 0.38737E-02 -0.57560E-02
+ 8 8 0.29788E-01 -0.13921E-05 0.32200E-01 -0.21246E-05
+ 8 -8 0.29788E-01 0.13921E-05 0.32200E-01 0.21246E-05
+ 8 1 0.59067E-03 -0.93544E-03 0.52849E-03 -0.83452E-03
+ 8 -1 -0.59067E-03 -0.93544E-03 -0.52849E-03 -0.83452E-03
+ 8 2 0.10442E-03 0.31322E-02 0.11464E-03 0.34710E-02
+ 8 -2 0.10442E-03 -0.31322E-02 0.11464E-03 -0.34710E-02
+ 8 3 -0.88142E-03 -0.12357E-02 -0.11225E-02 -0.16029E-02
+ 8 -3 0.88142E-03 -0.12357E-02 0.11225E-02 -0.16029E-02
+ 8 4 0.19349E-01 0.86392E-05 0.20940E-01 0.86848E-05
+ 8 -4 0.19349E-01 -0.86392E-05 0.20940E-01 -0.86848E-05
+ 8 5 -0.56795E-02 0.85178E-02 -0.61393E-02 0.92018E-02
+ 8 -5 0.56795E-02 0.85178E-02 0.61393E-02 0.92018E-02
+ 8 6 0.32654E-03 -0.14339E-02 0.33086E-03 -0.14894E-02
+ 8 -6 0.32654E-03 0.14339E-02 0.33086E-03 0.14894E-02
+ 8 7 -0.33965E-02 -0.50344E-02 -0.38737E-02 -0.57560E-02
+ 8 -7 0.33965E-02 -0.50344E-02 0.38737E-02 -0.57560E-02
+ 8 8 0.29788E-01 -0.13921E-05 0.32200E-01 -0.21246E-05
+ 8 -8 0.29788E-01 0.13921E-05 0.32200E-01 0.21246E-05
+
+ multipole moments for atom type= 2
+
+ l m original plane wave
+ 0 0 -0.52204E+00 0.00000E+00 0.77847E+00 -0.12989E-14
+ 1 0 -0.16734E-02 0.00000E+00 -0.14132E-02 0.46775E-15
+ 1 1 0.49359E-02 -0.31536E-02 0.40572E-02 -0.25995E-02
+ 1 -1 -0.49359E-02 -0.31536E-02 -0.40572E-02 -0.25995E-02
+ 1 1 0.49359E-02 -0.31536E-02 0.40572E-02 -0.25995E-02
+ 1 -1 -0.49359E-02 -0.31536E-02 -0.40572E-02 -0.25995E-02
+ 2 0 0.52189E-03 0.00000E+00 0.49859E-03 -0.37391E-16
+ 2 1 0.12344E-01 -0.18687E-01 0.11741E-01 -0.17748E-01
+ 2 -1 -0.12344E-01 -0.18687E-01 -0.11741E-01 -0.17748E-01
+ 2 2 -0.29027E-03 0.58677E-02 -0.27740E-03 0.56336E-02
+ 2 -2 -0.29027E-03 -0.58677E-02 -0.27740E-03 -0.56336E-02
+ 2 1 0.12344E-01 -0.18687E-01 0.11741E-01 -0.17748E-01
+ 2 -1 -0.12344E-01 -0.18687E-01 -0.11741E-01 -0.17748E-01
+ 2 2 -0.29027E-03 0.58677E-02 -0.27740E-03 0.56336E-02
+ 2 -2 -0.29027E-03 -0.58677E-02 -0.27740E-03 -0.56336E-02
+ 3 0 0.84941E-02 0.00000E+00 0.82470E-02 -0.30767E-15
+ 3 1 0.10734E-01 -0.72020E-02 0.10355E-01 -0.69535E-02
+ 3 -1 -0.10734E-01 -0.72020E-02 -0.10355E-01 -0.69535E-02
+ 3 2 0.55903E-05 -0.46959E+00 0.47826E-05 -0.46247E+00
+ 3 -2 0.55903E-05 0.46959E+00 0.47826E-05 0.46247E+00
+ 3 3 -0.13840E-01 -0.92668E-02 -0.13353E-01 -0.89506E-02
+ 3 -3 0.13840E-01 -0.92668E-02 0.13353E-01 -0.89506E-02
+ 3 1 0.10734E-01 -0.72020E-02 0.10355E-01 -0.69535E-02
+ 3 -1 -0.10734E-01 -0.72020E-02 -0.10355E-01 -0.69535E-02
+ 3 2 0.55903E-05 -0.46959E+00 0.47826E-05 -0.46247E+00
+ 3 -2 0.55903E-05 0.46959E+00 0.47826E-05 0.46247E+00
+ 3 3 -0.13840E-01 -0.92668E-02 -0.13353E-01 -0.89506E-02
+ 3 -3 0.13840E-01 -0.92668E-02 0.13353E-01 -0.89506E-02
+ 4 0 -0.27307E+00 0.00000E+00 -0.26911E+00 0.25270E-14
+ 4 1 0.34641E-03 -0.37926E-03 0.41258E-03 -0.48677E-03
+ 4 -1 -0.34641E-03 -0.37926E-03 -0.41258E-03 -0.48677E-03
+ 4 2 -0.31491E-03 -0.10919E-02 -0.30580E-03 -0.11516E-02
+ 4 -2 -0.31491E-03 0.10919E-02 -0.30580E-03 0.11516E-02
+ 4 3 0.83744E-03 0.95925E-03 0.10171E-02 0.12463E-02
+ 4 -3 -0.83744E-03 0.95925E-03 -0.10171E-02 0.12463E-02
+ 4 4 -0.16267E+00 -0.85608E-05 -0.16031E+00 -0.80547E-05
+ 4 -4 -0.16267E+00 0.85608E-05 -0.16031E+00 0.80547E-05
+ 4 1 0.34641E-03 -0.37926E-03 0.41258E-03 -0.48677E-03
+ 4 -1 -0.34641E-03 -0.37926E-03 -0.41258E-03 -0.48677E-03
+ 4 2 -0.31491E-03 -0.10919E-02 -0.30580E-03 -0.11516E-02
+ 4 -2 -0.31491E-03 0.10919E-02 -0.30580E-03 0.11516E-02
+ 4 3 0.83744E-03 0.95925E-03 0.10171E-02 0.12463E-02
+ 4 -3 -0.83744E-03 0.95925E-03 -0.10171E-02 0.12463E-02
+ 4 4 -0.16267E+00 -0.85608E-05 -0.16031E+00 -0.80547E-05
+ 4 -4 -0.16267E+00 0.85608E-05 -0.16031E+00 0.80547E-05
+ 5 0 -0.53230E-02 0.00000E+00 -0.52641E-02 -0.22489E-14
+ 5 1 -0.43745E-02 0.27156E-02 -0.42152E-02 0.26123E-02
+ 5 -1 0.43745E-02 0.27156E-02 0.42152E-02 0.26123E-02
+ 5 2 -0.77876E-05 -0.61500E-03 -0.76548E-05 -0.60116E-03
+ 5 -2 -0.77876E-05 0.61500E-03 -0.76548E-05 0.60116E-03
+ 5 3 -0.17820E-01 -0.11793E-01 -0.17489E-01 -0.11572E-01
+ 5 -3 0.17820E-01 -0.11793E-01 0.17489E-01 -0.11572E-01
+ 5 4 0.46741E-02 0.48354E-03 0.45598E-02 0.47256E-03
+ 5 -4 0.46741E-02 -0.48354E-03 0.45598E-02 -0.47256E-03
+ 5 5 0.37238E-02 -0.26170E-02 0.37297E-02 -0.26184E-02
+ 5 -5 -0.37238E-02 -0.26170E-02 -0.37297E-02 -0.26184E-02
+ 5 1 -0.43745E-02 0.27156E-02 -0.42152E-02 0.26123E-02
+ 5 -1 0.43745E-02 0.27156E-02 0.42152E-02 0.26123E-02
+ 5 2 -0.77876E-05 -0.61500E-03 -0.76548E-05 -0.60116E-03
+ 5 -2 -0.77876E-05 0.61500E-03 -0.76548E-05 0.60116E-03
+ 5 3 -0.17820E-01 -0.11793E-01 -0.17489E-01 -0.11572E-01
+ 5 -3 0.17820E-01 -0.11793E-01 0.17489E-01 -0.11572E-01
+ 5 4 0.46741E-02 0.48354E-03 0.45598E-02 0.47256E-03
+ 5 -4 0.46741E-02 -0.48354E-03 0.45598E-02 -0.47256E-03
+ 5 5 0.37238E-02 -0.26170E-02 0.37297E-02 -0.26184E-02
+ 5 -5 -0.37238E-02 -0.26170E-02 -0.37297E-02 -0.26184E-02
+ 6 0 0.10283E+00 0.00000E+00 0.10178E+00 0.23199E-14
+ 6 1 -0.64039E-02 0.97175E-02 -0.63487E-02 0.96355E-02
+ 6 -1 0.64039E-02 0.97175E-02 0.63487E-02 0.96355E-02
+ 6 2 0.11858E-03 -0.60791E-02 0.11750E-03 -0.60171E-02
+ 6 -2 0.11858E-03 0.60791E-02 0.11750E-03 0.60171E-02
+ 6 3 -0.42896E-02 -0.62282E-02 -0.42488E-02 -0.61695E-02
+ 6 -3 0.42896E-02 -0.62282E-02 0.42488E-02 -0.61695E-02
+ 6 4 -0.19315E+00 -0.55863E-05 -0.19117E+00 -0.56920E-05
+ 6 -4 -0.19315E+00 0.55863E-05 -0.19117E+00 0.56920E-05
+ 6 5 -0.97094E-02 0.14433E-01 -0.96202E-02 0.14304E-01
+ 6 -5 0.97094E-02 0.14433E-01 0.96202E-02 0.14304E-01
+ 6 6 0.17550E-03 -0.20773E-02 0.17389E-03 -0.20572E-02
+ 6 -6 0.17550E-03 0.20773E-02 0.17389E-03 0.20572E-02
+ 6 1 -0.64039E-02 0.97175E-02 -0.63487E-02 0.96355E-02
+ 6 -1 0.64039E-02 0.97175E-02 0.63487E-02 0.96355E-02
+ 6 2 0.11858E-03 -0.60791E-02 0.11750E-03 -0.60171E-02
+ 6 -2 0.11858E-03 0.60791E-02 0.11750E-03 0.60171E-02
+ 6 3 -0.42896E-02 -0.62282E-02 -0.42488E-02 -0.61695E-02
+ 6 -3 0.42896E-02 -0.62282E-02 0.42488E-02 -0.61695E-02
+ 6 4 -0.19315E+00 -0.55863E-05 -0.19117E+00 -0.56920E-05
+ 6 -4 -0.19315E+00 0.55863E-05 -0.19117E+00 0.56920E-05
+ 6 5 -0.97094E-02 0.14433E-01 -0.96202E-02 0.14304E-01
+ 6 -5 0.97094E-02 0.14433E-01 0.96202E-02 0.14304E-01
+ 6 6 0.17550E-03 -0.20773E-02 0.17389E-03 -0.20572E-02
+ 6 -6 0.17550E-03 0.20773E-02 0.17389E-03 0.20572E-02
+ 7 0 -0.24628E-02 0.00000E+00 -0.24463E-02 -0.40826E-15
+ 7 1 -0.51588E-02 0.35464E-02 -0.51449E-02 0.35370E-02
+ 7 -1 0.51588E-02 0.35464E-02 0.51449E-02 0.35370E-02
+ 7 2 -0.24078E-05 0.12873E+00 -0.23976E-05 0.12878E+00
+ 7 -2 -0.24078E-05 -0.12873E+00 -0.23976E-05 -0.12878E+00
+ 7 3 0.12548E-02 0.85831E-03 0.12391E-02 0.84792E-03
+ 7 -3 -0.12548E-02 0.85831E-03 -0.12391E-02 0.84792E-03
+ 7 4 -0.24430E-02 0.36108E-03 -0.24434E-02 0.36196E-03
+ 7 -4 -0.24430E-02 -0.36108E-03 -0.24434E-02 -0.36196E-03
+ 7 5 0.27248E-02 -0.18626E-02 0.27438E-02 -0.18754E-02
+ 7 -5 -0.27248E-02 -0.18626E-02 -0.27438E-02 -0.18754E-02
+ 7 6 -0.43794E-05 0.11780E+00 -0.43116E-05 0.11784E+00
+ 7 -6 -0.43794E-05 -0.11780E+00 -0.43116E-05 -0.11784E+00
+ 7 7 0.46997E-02 0.32242E-02 0.46768E-02 0.32089E-02
+ 7 -7 -0.46997E-02 0.32242E-02 -0.46768E-02 0.32089E-02
+ 7 1 -0.51588E-02 0.35464E-02 -0.51449E-02 0.35370E-02
+ 7 -1 0.51588E-02 0.35464E-02 0.51449E-02 0.35370E-02
+ 7 2 -0.24078E-05 0.12873E+00 -0.23976E-05 0.12878E+00
+ 7 -2 -0.24078E-05 -0.12873E+00 -0.23976E-05 -0.12878E+00
+ 7 3 0.12548E-02 0.85831E-03 0.12391E-02 0.84792E-03
+ 7 -3 -0.12548E-02 0.85831E-03 -0.12391E-02 0.84792E-03
+ 7 4 -0.24430E-02 0.36108E-03 -0.24434E-02 0.36196E-03
+ 7 -4 -0.24430E-02 -0.36108E-03 -0.24434E-02 -0.36196E-03
+ 7 5 0.27248E-02 -0.18626E-02 0.27438E-02 -0.18754E-02
+ 7 -5 -0.27248E-02 -0.18626E-02 -0.27438E-02 -0.18754E-02
+ 7 6 -0.43794E-05 0.11780E+00 -0.43116E-05 0.11784E+00
+ 7 -6 -0.43794E-05 -0.11780E+00 -0.43116E-05 -0.11784E+00
+ 7 7 0.46997E-02 0.32242E-02 0.46768E-02 0.32089E-02
+ 7 -7 -0.46997E-02 0.32242E-02 -0.46768E-02 0.32089E-02
+ 8 0 0.52635E-01 0.00000E+00 0.56877E-01 -0.99701E-14
+ 8 1 0.59065E-03 -0.93601E-03 0.52847E-03 -0.83512E-03
+ 8 -1 -0.59065E-03 -0.93601E-03 -0.52847E-03 -0.83512E-03
+ 8 2 0.10447E-03 0.31325E-02 0.11474E-03 0.34713E-02
+ 8 -2 0.10447E-03 -0.31325E-02 0.11474E-03 -0.34713E-02
+ 8 3 -0.88143E-03 -0.12362E-02 -0.11225E-02 -0.16034E-02
+ 8 -3 0.88143E-03 -0.12362E-02 0.11225E-02 -0.16034E-02
+ 8 4 0.19349E-01 0.87883E-05 0.20940E-01 0.88497E-05
+ 8 -4 0.19349E-01 -0.87883E-05 0.20940E-01 -0.88497E-05
+ 8 5 -0.56795E-02 0.85171E-02 -0.61393E-02 0.92011E-02
+ 8 -5 0.56795E-02 0.85171E-02 0.61393E-02 0.92011E-02
+ 8 6 0.32690E-03 -0.14340E-02 0.33121E-03 -0.14895E-02
+ 8 -6 0.32690E-03 0.14340E-02 0.33121E-03 0.14895E-02
+ 8 7 -0.33965E-02 -0.50330E-02 -0.38737E-02 -0.57545E-02
+ 8 -7 0.33965E-02 -0.50330E-02 0.38737E-02 -0.57545E-02
+ 8 8 0.29788E-01 -0.14577E-05 0.32200E-01 -0.21925E-05
+ 8 -8 0.29788E-01 0.14577E-05 0.32200E-01 0.21925E-05
+ 8 1 0.59065E-03 -0.93601E-03 0.52847E-03 -0.83512E-03
+ 8 -1 -0.59065E-03 -0.93601E-03 -0.52847E-03 -0.83512E-03
+ 8 2 0.10447E-03 0.31325E-02 0.11474E-03 0.34713E-02
+ 8 -2 0.10447E-03 -0.31325E-02 0.11474E-03 -0.34713E-02
+ 8 3 -0.88143E-03 -0.12362E-02 -0.11225E-02 -0.16034E-02
+ 8 -3 0.88143E-03 -0.12362E-02 0.11225E-02 -0.16034E-02
+ 8 4 0.19349E-01 0.87883E-05 0.20940E-01 0.88497E-05
+ 8 -4 0.19349E-01 -0.87883E-05 0.20940E-01 -0.88497E-05
+ 8 5 -0.56795E-02 0.85171E-02 -0.61393E-02 0.92011E-02
+ 8 -5 0.56795E-02 0.85171E-02 0.61393E-02 0.92011E-02
+ 8 6 0.32690E-03 -0.14340E-02 0.33121E-03 -0.14895E-02
+ 8 -6 0.32690E-03 0.14340E-02 0.33121E-03 0.14895E-02
+ 8 7 -0.33965E-02 -0.50330E-02 -0.38737E-02 -0.57545E-02
+ 8 -7 0.33965E-02 -0.50330E-02 0.38737E-02 -0.57545E-02
+ 8 8 0.29788E-01 -0.14577E-05 0.32200E-01 -0.21925E-05
+ 8 -8 0.29788E-01 0.14577E-05 0.32200E-01 0.21925E-05
+
+ integral of pseudo charge density inside the slab= 0.000000 0.000000
+
+ coulomb potential in the interstitial region:
+
+ density-coulomb potential integrals
+
+
+ interstitial : 0.7807385536
+
+ muffin tin spheres : -845.1836314656
+
+ total density-coulomb potenti -844.4028929120
+ wrtdop title:alpha Si ordered*
+
+ interstitial potential average (vbar) = -0.027913
+
+ 999idsprs in starting of nmtxad= 0
+
+ density-effective potential integrals for spin 1
+
+
+ interstitial : -0.4749089616
+
+ muffin tin spheres : -897.8381073962
+
+ total density-effective poten -898.3130163578
+
+ charge density-energy density integrals
+
+
+ interstitial : -0.9795488582
+
+ muffin tin spheres : -40.7649246269
+
+ total charge density-energy d -41.7444734851
+ vgen: pottot deleted
+ wrtdop title:alpha Si ordered*
+ IT= 8 ISEC1= 99 standard diagonalization
+ Atom 1 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 1 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 1 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 1 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+ Atom 2 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 2 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 2 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 2 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+
+
+ wavefunction parameters for atom type 1:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13410 4.7800479E-01 -2.4465555E-01 2 -3.1232992E-01 -7.4530284E-01 2 1.0766751E-01 4.3267158E-01
+ 1 0.04998 -5.5348597E-01 9.9420670E-02 1 2.6599643E-01 7.3396820E-01 2 7.9522322E-02 4.3268664E-01
+ 2 0.24386 6.4439109E-01 1.6343988E-01 0 -2.3289919E-01 -7.3053331E-01 1 6.5179319E-02 4.3268414E-01
+ 3 0.41163 8.3799954E-01 7.5544645E-01 0 -1.2158507E-01 -6.2593082E-01 1 1.3122286E-02 4.3267873E-01
+ 4 0.41163 9.7736322E-01 1.4626793E+00 0 -8.2132660E-02 -5.6560543E-01 1 4.9167030E-03 4.3266820E-01
+ 5 0.41163 1.0889888E+00 2.2153819E+00 0 -6.1660981E-02 -5.2274009E-01 1 2.3795504E-03 4.3265549E-01
+ 6 0.41163 1.1859740E+00 3.0206221E+00 0 -4.8925270E-02 -4.8940799E-01 1 1.3189803E-03 4.3264038E-01
+ 7 0.41163 1.2734319E+00 3.8786648E+00 0 -4.0219943E-02 -4.6223319E-01 1 7.9808802E-04 4.3262283E-01
+ 8 0.41163 1.3539863E+00 4.7881041E+00 0 -3.3904812E-02 -4.3940071E-01 1 5.1413477E-04 4.3260278E-01
+
+
+ wavefunction parameters for atom type 2:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13410 4.7800479E-01 -2.4465556E-01 2 -3.1232992E-01 -7.4530284E-01 2 1.0766751E-01 4.3267158E-01
+ 1 0.04998 -5.5348596E-01 9.9420679E-02 1 2.6599643E-01 7.3396820E-01 2 7.9522324E-02 4.3268664E-01
+ 2 0.24386 6.4439109E-01 1.6343987E-01 0 -2.3289920E-01 -7.3053331E-01 1 6.5179321E-02 4.3268414E-01
+ 3 0.41163 8.3799954E-01 7.5544644E-01 0 -1.2158507E-01 -6.2593082E-01 1 1.3122286E-02 4.3267873E-01
+ 4 0.41163 9.7736322E-01 1.4626793E+00 0 -8.2132660E-02 -5.6560543E-01 1 4.9167030E-03 4.3266820E-01
+ 5 0.41163 1.0889888E+00 2.2153819E+00 0 -6.1660981E-02 -5.2274009E-01 1 2.3795504E-03 4.3265549E-01
+ 6 0.41163 1.1859740E+00 3.0206221E+00 0 -4.8925270E-02 -4.8940799E-01 1 1.3189803E-03 4.3264038E-01
+ 7 0.41163 1.2734319E+00 3.8786648E+00 0 -4.0219943E-02 -4.6223319E-01 1 7.9808802E-04 4.3262283E-01
+ 8 0.41163 1.3539863E+00 4.7881041E+00 0 -3.3904812E-02 -4.3940071E-01 1 5.1413477E-04 4.3260278E-01
+
+
+ k=( 0.444444 0.444444 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153289 -0.031301 0.159296 0.163872 0.258577
+ 0.324568 0.329864 0.487731
+
+
+ k=( 0.333333 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155816 -0.016645 0.134392 0.147124 0.282755
+ 0.327023 0.355418 0.456833
+
+
+ k=( 0.222222 0.444444 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149614 -0.001551 0.095564 0.126835 0.263599
+ 0.363093 0.395638 0.410685
+
+
+ k=( 0.111111 0.444444 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133891 -0.013606 0.094248 0.110445 0.240038
+ 0.284576 0.479219 0.481194
+
+
+ k=( 0.000000 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109054 -0.046484 0.102266 0.107588 0.227992
+ 0.244441 0.544464 0.545255
+
+
+ k=( -0.111111 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085604 -0.069906 0.085722 0.103574 0.233501
+ 0.270550 0.542635 0.551609
+
+
+ k=( 0.222222 0.555556 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107779 -0.042876 0.061517 0.114168 0.246321
+ 0.342985 0.468488 0.471687
+
+
+ k=( 0.333333 0.555556 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128245 -0.032831 0.076660 0.132181 0.268729
+ 0.386829 0.397736 0.434823
+
+
+ k=( 0.555556 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143583 -0.035787 0.125153 0.151849 0.282825
+ 0.327777 0.346520 0.501214
+
+
+ k=( 0.444444 0.333333 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155858 -0.016453 0.132462 0.148922 0.283230
+ 0.328008 0.353713 0.455733
+
+
+ k=( 0.333333 0.333333 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165149 -0.000129 0.121279 0.166951 0.290177
+ 0.336911 0.339233 0.476498
+
+
+ k=( 0.222222 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164638 0.017657 0.096384 0.146826 0.303991
+ 0.336236 0.384315 0.403139
+
+
+ k=( 0.111111 0.333333 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153786 0.012619 0.094945 0.118993 0.273261
+ 0.310791 0.402713 0.466466
+
+
+ k=( 0.000000 0.333333 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132906 -0.016368 0.090596 0.115982 0.245249
+ 0.279226 0.479950 0.483699
+
+
+ k=( -0.111111 0.333333 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104164 -0.048518 0.083701 0.094286 0.265630
+ 0.279955 0.470624 0.535958
+
+
+ k=( -0.222222 0.333333 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.090031 -0.059326 0.061322 0.092600 0.277032
+ 0.343690 0.449003 0.458074
+
+
+ k=( 0.666667 0.333333 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114379 -0.035900 0.057308 0.109580 0.294941
+ 0.369544 0.431848 0.447718
+
+
+ k=( 0.555556 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138145 -0.025723 0.090664 0.132742 0.308910
+ 0.319086 0.402795 0.446677
+
+
+ k=( 0.444444 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149673 -0.001059 0.093747 0.128129 0.264881
+ 0.361778 0.395645 0.409415
+
+
+ k=( 0.333333 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164647 0.017870 0.095580 0.147510 0.304338
+ 0.337073 0.383671 0.401187
+
+
+ k=( 0.222222 0.222222 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169439 0.026833 0.085205 0.166307 0.303682
+ 0.364723 0.374773 0.419046
+
+
+ k=( 0.111111 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163624 0.011814 0.100888 0.146657 0.310869
+ 0.335959 0.378016 0.407308
+
+
+ k=( 0.000000 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147510 -0.009125 0.094890 0.132977 0.270617
+ 0.356040 0.397563 0.412251
+
+
+ k=( -0.111111 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122446 -0.030798 0.069171 0.113222 0.291015
+ 0.346649 0.390273 0.479088
+
+
+ k=( -0.222222 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093432 -0.055027 0.059238 0.085560 0.343701
+ 0.355306 0.374627 0.436200
+
+
+ k=( 0.666667 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097557 -0.048794 0.061515 0.080903 0.346062
+ 0.350031 0.373350 0.440545
+
+
+ k=( 0.555556 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125947 -0.022166 0.070710 0.105878 0.286345
+ 0.351658 0.385255 0.480619
+
+
+ k=( 0.444444 0.111111 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133923 -0.013414 0.092954 0.111499 0.241149
+ 0.283563 0.478314 0.480862
+
+
+ k=( 0.333333 0.111111 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153763 0.012435 0.095186 0.118971 0.273435
+ 0.310515 0.402758 0.466282
+
+
+ k=( 0.222222 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163596 0.011503 0.101800 0.146033 0.310467
+ 0.335198 0.378632 0.409055
+
+
+ k=( 0.111111 0.111111 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163020 -0.008665 0.128763 0.164597 0.292693
+ 0.338554 0.348904 0.472750
+
+
+ k=( 0.000000 0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152480 -0.026491 0.133383 0.154498 0.287818
+ 0.333135 0.355784 0.449986
+
+
+ k=( -0.111111 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133339 -0.037382 0.089770 0.141338 0.310574
+ 0.328702 0.400396 0.440709
+
+
+ k=( -0.222222 0.111111 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108144 -0.047607 0.056383 0.116488 0.300703
+ 0.373498 0.424553 0.444458
+
+
+ k=( 0.666667 0.111111 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083661 -0.066864 0.057410 0.097676 0.282988
+ 0.337831 0.447230 0.458972
+
+
+ k=( 0.555556 0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105961 -0.045307 0.084647 0.091502 0.267523
+ 0.278601 0.465134 0.535442
+
+
+ k=( 0.444444 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108908 -0.046783 0.103226 0.106865 0.228429
+ 0.243907 0.544590 0.545095
+
+
+ k=( 0.333333 0.000000 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132769 -0.016967 0.092059 0.115197 0.244229
+ 0.279971 0.479880 0.485013
+
+
+ k=( 0.222222 0.000000 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147402 -0.009755 0.096552 0.132033 0.269250
+ 0.357122 0.397350 0.413949
+
+
+ k=( 0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152419 -0.026715 0.134665 0.153433 0.287344
+ 0.331566 0.357996 0.451111
+
+
+ k=( 0.000000 0.000000 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148652 -0.042584 0.160052 0.169123 0.262139
+ 0.326404 0.337158 0.491913
+
+
+ k=( -0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137983 -0.048183 0.125651 0.158282 0.287057
+ 0.332365 0.348731 0.505678
+
+
+ k=( 0.222222 0.000000 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122515 -0.045145 0.077901 0.137667 0.274756
+ 0.388973 0.399601 0.428456
+
+
+ k=( 0.333333 0.000000 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102687 -0.051281 0.059859 0.119109 0.252247
+ 0.337261 0.468600 0.474202
+
+
+ k=( 0.555556 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.078484 -0.077373 0.081250 0.108240 0.239493
+ 0.264770 0.538554 0.551403
+
+
+ k=( 0.444444 -0.111111 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084118 -0.071580 0.084946 0.104548 0.234717
+ 0.269318 0.541735 0.551721
+
+
+ k=( 0.333333 -0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103609 -0.049516 0.084197 0.094368 0.265836
+ 0.279569 0.471756 0.536096
+
+
+ k=( 0.222222 -0.111111 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122139 -0.031686 0.069950 0.113216 0.289549
+ 0.347954 0.391340 0.479265
+
+
+ k=( 0.111111 -0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133173 -0.037762 0.089728 0.141727 0.309830
+ 0.329364 0.400200 0.441871
+
+
+ k=( 0.000000 -0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137924 -0.048249 0.124467 0.159645 0.287512
+ 0.333926 0.346257 0.505531
+
+
+ k=( 0.111111 0.111111 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138162 -0.047988 0.130456 0.152815 0.285859
+ 0.330278 0.353441 0.506310
+
+
+ k=( 0.222222 0.111111 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133859 -0.036796 0.095357 0.134730 0.313942
+ 0.321059 0.407407 0.441279
+
+
+ k=( 0.333333 0.111111 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123252 -0.029382 0.072693 0.108555 0.290721
+ 0.347833 0.386353 0.483780
+
+
+ k=( 0.444444 0.111111 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105175 -0.046761 0.084799 0.092211 0.266945
+ 0.278925 0.467485 0.535848
+
+
+ k=( 0.555556 0.222222 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107513 -0.043149 0.060389 0.115264 0.247602
+ 0.341735 0.466885 0.471867
+
+
+ k=( 0.333333 -0.222222 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088838 -0.060840 0.060600 0.093654 0.278250
+ 0.342435 0.448225 0.458734
+
+
+ k=( 0.222222 -0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092364 -0.056566 0.059045 0.086281 0.344300
+ 0.355073 0.375073 0.435344
+
+
+ k=( 0.111111 -0.222222 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107771 -0.048143 0.055883 0.117142 0.302181
+ 0.371753 0.424111 0.444557
+
+
+ k=( 0.000000 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122427 -0.045111 0.076685 0.138737 0.276214
+ 0.388445 0.397621 0.428190
+
+
+ k=( 0.111111 0.222222 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133854 -0.036662 0.093958 0.136098 0.313697
+ 0.322499 0.405707 0.440272
+
+
+ k=( 0.222222 0.222222 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139165 -0.021647 0.074177 0.147340 0.284866
+ 0.388283 0.391052 0.464098
+
+
+ k=( 0.333333 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136461 -0.012577 0.062909 0.127517 0.315582
+ 0.353300 0.384286 0.457786
+
+
+ k=( 0.444444 0.222222 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125413 -0.023448 0.069396 0.108322 0.285798
+ 0.351634 0.387922 0.477870
+
+
+ k=( 0.555556 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128126 -0.032864 0.075265 0.133551 0.270053
+ 0.385922 0.396239 0.434501
+
+
+ k=( 0.333333 0.666667 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114065 -0.036422 0.056692 0.110425 0.296326
+ 0.367908 0.431047 0.448189
+
+
+ k=( 0.222222 0.666667 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096840 -0.049920 0.060970 0.081903 0.344977
+ 0.351742 0.373598 0.439636
+
+
+ k=( 0.111111 0.666667 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082099 -0.068560 0.056661 0.098518 0.284290
+ 0.336612 0.447312 0.458699
+
+
+ k=( 0.000000 0.333333 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102609 -0.051155 0.058669 0.119953 0.253641
+ 0.336079 0.467513 0.473750
+
+
+ k=( 0.111111 0.333333 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123279 -0.029067 0.071167 0.109769 0.291958
+ 0.346530 0.386534 0.482345
+
+
+ k=( 0.222222 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136480 -0.012487 0.062840 0.127488 0.315702
+ 0.352922 0.384599 0.458037
+
+
+ k=( 0.333333 0.333333 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141161 -0.014459 0.068528 0.148202 0.285069
+ 0.382625 0.384130 0.470144
+
+
+ k=( 0.444444 0.333333 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137827 -0.026214 0.087733 0.136421 0.306859
+ 0.323328 0.398955 0.446849
+
+
+ k=( 0.444444 0.555556 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143529 -0.035847 0.123527 0.153708 0.283265
+ 0.328606 0.344750 0.501138
+
+
+ k=( 0.333333 0.555556 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138019 -0.026048 0.090504 0.133223 0.307757
+ 0.320172 0.402661 0.447773
+
+
+ k=( 0.222222 0.555556 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125749 -0.022835 0.071403 0.105794 0.284918
+ 0.353151 0.386192 0.480737
+
+
+ k=( 0.111111 0.555556 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105712 -0.045738 0.084042 0.092338 0.266676
+ 0.279395 0.466254 0.535474
+
+
+ k=( 0.000000 0.555556 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079472 -0.076284 0.080291 0.108978 0.240815
+ 0.263598 0.537588 0.551228
+
+
+ k=( 0.111111 0.444444 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105321 -0.046464 0.084184 0.092624 0.266409
+ 0.279541 0.467430 0.535657
+
+
+ k=( 0.222222 0.444444 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125483 -0.023473 0.070722 0.107033 0.284663
+ 0.353126 0.387532 0.479325
+
+
+ k=( 0.333333 0.444444 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137861 -0.026295 0.089032 0.135058 0.306822
+ 0.322225 0.400707 0.447869
+
+
+ k=( 0.444444 0.444444 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143476 -0.035908 0.122135 0.155313 0.283726
+ 0.329982 0.342422 0.501097
+
+
+ k=( 0.444444 0.444444 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155902 -0.016249 0.130902 0.150317 0.283716
+ 0.329349 0.351641 0.454670
+
+
+ k=( 0.333333 0.444444 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165252 0.000182 0.122434 0.165153 0.289820
+ 0.335657 0.341493 0.475874
+
+
+ k=( 0.222222 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164797 0.018339 0.097299 0.144982 0.304800
+ 0.334396 0.384416 0.404715
+
+
+ k=( 0.111111 0.444444 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154009 0.013870 0.094602 0.118027 0.273632
+ 0.310796 0.401361 0.466694
+
+
+ k=( 0.000000 0.444444 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133209 -0.015313 0.089602 0.116044 0.245462
+ 0.279242 0.479032 0.482451
+
+
+ k=( -0.111111 0.444444 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104560 -0.047813 0.083586 0.094006 0.265891
+ 0.279794 0.469511 0.535934
+
+
+ k=( -0.222222 0.444444 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.089983 -0.059396 0.061353 0.092599 0.277026
+ 0.343668 0.449389 0.457774
+
+
+ k=( 0.666667 0.444444 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114257 -0.036051 0.056776 0.110236 0.294838
+ 0.370471 0.432300 0.446754
+
+
+ k=( 0.555556 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138117 -0.025626 0.089270 0.134165 0.308797
+ 0.320374 0.400941 0.445753
+
+
+ k=( 0.444444 0.333333 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165353 0.000479 0.123789 0.163150 0.289500
+ 0.335405 0.342735 0.475620
+
+
+ k=( 0.333333 0.333333 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179964 0.017485 0.165420 0.170017 0.265760
+ 0.329467 0.334647 0.490733
+
+
+ k=( 0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184138 0.039424 0.149040 0.150879 0.287478
+ 0.330608 0.364853 0.405017
+
+
+ k=( 0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177355 0.049571 0.122914 0.130329 0.258625
+ 0.324884 0.404623 0.417080
+
+
+ k=( 0.000000 0.333333 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159811 0.022401 0.115972 0.121797 0.233458
+ 0.280584 0.469571 0.469767
+
+
+ k=( -0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133009 -0.016624 0.097142 0.110270 0.239466
+ 0.284365 0.480985 0.485825
+
+
+ k=( -0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105515 -0.047369 0.064112 0.113981 0.246093
+ 0.342954 0.472590 0.473827
+
+
+ k=( 0.666667 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113798 -0.036132 0.048689 0.126512 0.260429
+ 0.422325 0.445164 0.458706
+
+
+ k=( 0.555556 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141800 -0.012886 0.070026 0.145319 0.282330
+ 0.384263 0.386871 0.469610
+
+
+ k=( 0.444444 0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164963 0.019213 0.097517 0.143712 0.306099
+ 0.333265 0.383815 0.404399
+
+
+ k=( 0.333333 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184182 0.039804 0.147091 0.152346 0.287870
+ 0.331812 0.363317 0.403741
+
+
+ k=( 0.222222 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192893 0.061201 0.130100 0.182520 0.301660
+ 0.331808 0.343416 0.428939
+
+
+ k=( 0.111111 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190434 0.068435 0.120685 0.162145 0.293314
+ 0.343523 0.367191 0.388884
+
+
+ k=( 0.000000 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176856 0.045013 0.121108 0.136658 0.261640
+ 0.321068 0.406668 0.419200
+
+
+ k=( -0.111111 0.222222 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153124 0.009237 0.094906 0.122626 0.272155
+ 0.310643 0.406586 0.466398
+
+
+ k=( -0.222222 0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123468 -0.029102 0.073788 0.107944 0.284137
+ 0.353722 0.389921 0.482803
+
+
+ k=( 0.666667 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112100 -0.040969 0.059633 0.110135 0.294597
+ 0.374905 0.427896 0.446665
+
+
+ k=( 0.555556 0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137468 -0.009265 0.062817 0.124915 0.312869
+ 0.354247 0.384559 0.458708
+
+
+ k=( 0.444444 0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154207 0.014932 0.094659 0.116873 0.274201
+ 0.310530 0.400046 0.466803
+
+
+ k=( 0.333333 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177399 0.050147 0.120943 0.131618 0.259408
+ 0.324334 0.404267 0.416160
+
+
+ k=( 0.222222 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190429 0.068298 0.120812 0.162216 0.293357
+ 0.343593 0.366980 0.388691
+
+
+ k=( 0.111111 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192337 0.054795 0.136629 0.180958 0.304766
+ 0.338627 0.343302 0.424763
+
+
+ k=( 0.000000 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183032 0.031750 0.148590 0.157978 0.292621
+ 0.335459 0.365885 0.398114
+
+
+ k=( -0.111111 0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163139 0.010033 0.097835 0.152266 0.307967
+ 0.341560 0.378018 0.402923
+
+
+ k=( -0.222222 0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134964 -0.016988 0.062462 0.131460 0.319240
+ 0.351884 0.384162 0.457553
+
+
+ k=( -0.333333 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110409 -0.043534 0.056497 0.114235 0.301347
+ 0.366957 0.425524 0.447133
+
+
+ k=( 0.555556 0.111111 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124669 -0.025420 0.070239 0.108229 0.291123
+ 0.347234 0.384757 0.481642
+
+
+ k=( 0.444444 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133374 -0.014876 0.090087 0.115316 0.244647
+ 0.280023 0.477988 0.482584
+
+
+ k=( 0.333333 0.000000 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159787 0.022173 0.117029 0.121031 0.233601
+ 0.280333 0.469412 0.469765
+
+
+ k=( 0.222222 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176788 0.044144 0.123004 0.135860 0.261015
+ 0.321231 0.406700 0.420378
+
+
+ k=( 0.111111 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182977 0.031319 0.149445 0.157740 0.292265
+ 0.333790 0.367728 0.399368
+
+
+ k=( 0.000000 0.000000 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178124 0.008595 0.166620 0.175722 0.269627
+ 0.331308 0.341719 0.491532
+
+
+ k=( -0.111111 0.000000 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162692 -0.009552 0.124812 0.170468 0.293515
+ 0.337833 0.346794 0.472826
+
+
+ k=( -0.222222 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138145 -0.023833 0.071673 0.151749 0.288529
+ 0.384201 0.389047 0.464689
+
+
+ k=( -0.333333 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109304 -0.044125 0.046707 0.132222 0.266713
+ 0.415424 0.438910 0.463366
+
+
+ k=( 0.555556 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104489 -0.047969 0.058114 0.119241 0.252400
+ 0.337203 0.465615 0.473197
+
+
+ k=( 0.444444 -0.111111 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104408 -0.048114 0.084083 0.093711 0.266388
+ 0.279216 0.469572 0.536128
+
+
+ k=( 0.333333 -0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132738 -0.017463 0.096821 0.111266 0.240372
+ 0.283315 0.481165 0.486563
+
+
+ k=( 0.222222 -0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152874 0.007928 0.095373 0.123549 0.271977
+ 0.310357 0.407904 0.466313
+
+
+ k=( 0.111111 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162946 0.009090 0.097900 0.153339 0.306878
+ 0.342385 0.378598 0.403288
+
+
+ k=( 0.000000 -0.111111 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162579 -0.009876 0.123854 0.172055 0.293877
+ 0.337991 0.345638 0.473865
+
+
+ k=( -0.111111 -0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152256 -0.027316 0.140458 0.148107 0.286022
+ 0.328664 0.362714 0.454676
+
+
+ k=( -0.222222 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133394 -0.037826 0.094796 0.136247 0.310372
+ 0.324319 0.406601 0.445191
+
+
+ k=( -0.333333 -0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108593 -0.047218 0.058478 0.114132 0.301104
+ 0.370230 0.422488 0.447624
+
+
+ k=( 0.555556 -0.111111 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083404 -0.067180 0.057482 0.097682 0.282969
+ 0.337782 0.448010 0.458415
+
+
+ k=( 0.444444 -0.222222 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088694 -0.061043 0.060680 0.093652 0.278234
+ 0.342378 0.449153 0.458033
+
+
+ k=( 0.333333 -0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104372 -0.049266 0.063849 0.115012 0.247298
+ 0.341725 0.472424 0.474588
+
+
+ k=( 0.222222 -0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122683 -0.030983 0.073568 0.109412 0.285121
+ 0.352529 0.391030 0.482501
+
+
+ k=( 0.111111 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134420 -0.018604 0.062586 0.132585 0.320785
+ 0.351357 0.383883 0.457167
+
+
+ k=( 0.000000 -0.222222 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137794 -0.024614 0.071055 0.152970 0.290008
+ 0.382929 0.388084 0.465339
+
+
+ k=( -0.111111 -0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133224 -0.038071 0.093383 0.137975 0.309625
+ 0.326180 0.404717 0.445333
+
+
+ k=( -0.222222 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122833 -0.045137 0.082069 0.133670 0.270999
+ 0.391002 0.403921 0.430080
+
+
+ k=( 0.333333 0.222222 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109676 -0.045673 0.060476 0.111608 0.297224
+ 0.374778 0.423385 0.448080
+
+
+ k=( 0.444444 0.222222 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095839 -0.051532 0.060915 0.082654 0.346729
+ 0.350125 0.374221 0.438969
+
+
+ k=( 0.444444 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113807 -0.036757 0.055677 0.111713 0.296085
+ 0.369743 0.431880 0.446555
+
+
+ k=( 0.333333 0.666667 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112923 -0.037794 0.048348 0.127698 0.261706
+ 0.420641 0.443793 0.459525
+
+
+ k=( 0.222222 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110833 -0.043353 0.059432 0.111551 0.295802
+ 0.375738 0.426160 0.446181
+
+
+ k=( 0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109078 -0.045940 0.056423 0.115452 0.302652
+ 0.367674 0.424090 0.446350
+
+
+ k=( 0.000000 -0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108336 -0.045740 0.046392 0.133151 0.268126
+ 0.414042 0.437535 0.465284
+
+
+ k=( -0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108135 -0.047803 0.057397 0.115395 0.302539
+ 0.369331 0.422571 0.446575
+
+
+ k=( 0.222222 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109590 -0.045723 0.059881 0.112231 0.297170
+ 0.375641 0.423869 0.446944
+
+
+ k=( 0.333333 0.333333 0.666667): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112026 -0.039472 0.048074 0.128764 0.263083
+ 0.418854 0.442323 0.460875
+
+
+ k=( 0.444444 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113490 -0.037286 0.055151 0.112456 0.297559
+ 0.368003 0.430938 0.447246
+
+
+ k=( 0.444444 0.555556 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137957 -0.025871 0.087815 0.136003 0.307731
+ 0.322514 0.399056 0.445828
+
+
+ k=( 0.333333 0.555556 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141482 -0.013659 0.069218 0.146828 0.283636
+ 0.383197 0.385798 0.469662
+
+
+ k=( 0.222222 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136987 -0.010828 0.062747 0.126249 0.314226
+ 0.353527 0.384697 0.458481
+
+
+ k=( 0.111111 0.555556 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123995 -0.027081 0.069932 0.109623 0.292153
+ 0.346208 0.385753 0.481276
+
+
+ k=( 0.000000 0.555556 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103537 -0.049468 0.057794 0.120020 0.253718
+ 0.336042 0.465984 0.473303
+
+
+ k=( -0.111111 0.555556 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.081979 -0.068702 0.056688 0.098521 0.284282
+ 0.336595 0.447598 0.458497
+
+
+ k=( 0.222222 0.444444 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095981 -0.051279 0.060709 0.082723 0.345453
+ 0.351653 0.374037 0.438821
+
+
+ k=( 0.333333 0.444444 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113627 -0.037102 0.055635 0.111821 0.297699
+ 0.367092 0.430561 0.447912
+
+
+ k=( 0.555556 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128014 -0.032880 0.073965 0.134780 0.271478
+ 0.385163 0.394431 0.434296
+
+
+ k=( 0.444444 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149741 -0.000512 0.092018 0.129252 0.266242
+ 0.360330 0.396081 0.407811
+
+
+ k=( 0.333333 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164818 0.018804 0.095604 0.146375 0.305525
+ 0.336019 0.383072 0.400928
+
+
+ k=( 0.222222 0.444444 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169713 0.028576 0.084903 0.164758 0.302274
+ 0.366312 0.374095 0.419590
+
+
+ k=( 0.111111 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164015 0.013932 0.099862 0.145720 0.310651
+ 0.335156 0.378553 0.405928
+
+
+ k=( 0.000000 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148047 -0.006931 0.092889 0.133185 0.270725
+ 0.356007 0.397198 0.410323
+
+
+ k=( -0.111111 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123170 -0.028850 0.068006 0.113070 0.291168
+ 0.346334 0.389537 0.477960
+
+
+ k=( -0.222222 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094316 -0.053739 0.059528 0.084830 0.343371
+ 0.355071 0.374324 0.437158
+
+
+ k=( 0.666667 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097480 -0.048939 0.061653 0.080849 0.347680
+ 0.348278 0.373441 0.440640
+
+
+ k=( 0.555556 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125896 -0.022074 0.069305 0.107172 0.287577
+ 0.350070 0.385656 0.479184
+
+
+ k=( 0.444444 0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164975 0.019467 0.096619 0.144428 0.306478
+ 0.334051 0.383123 0.402557
+
+
+ k=( 0.333333 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184228 0.040217 0.145702 0.153198 0.288254
+ 0.333294 0.361508 0.402499
+
+
+ k=( 0.222222 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192976 0.061916 0.130820 0.180532 0.301371
+ 0.333588 0.342422 0.428548
+
+
+ k=( 0.111111 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190556 0.070173 0.120211 0.160511 0.293733
+ 0.343027 0.366528 0.389165
+
+
+ k=( 0.000000 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177025 0.046825 0.119009 0.136777 0.261848
+ 0.321390 0.405901 0.417646
+
+
+ k=( -0.111111 0.333333 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153349 0.010420 0.094531 0.121775 0.272497
+ 0.310652 0.405289 0.466386
+
+
+ k=( -0.222222 0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123740 -0.028508 0.074533 0.106709 0.284361
+ 0.353718 0.388656 0.484168
+
+
+ k=( 0.666667 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112192 -0.040898 0.060237 0.109483 0.294655
+ 0.373994 0.427389 0.447921
+
+
+ k=( 0.555556 0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137457 -0.009321 0.062862 0.124932 0.312810
+ 0.354469 0.384359 0.458572
+
+
+ k=( 0.444444 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169983 0.030293 0.084732 0.163062 0.301046
+ 0.367735 0.373536 0.420098
+
+
+ k=( 0.333333 0.222222 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.193057 0.062582 0.131780 0.178338 0.301167
+ 0.335905 0.340840 0.428271
+
+
+ k=( 0.222222 0.222222 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205879 0.086452 0.176991 0.181740 0.279009
+ 0.328023 0.332502 0.438863
+
+
+ k=( 0.111111 0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207418 0.107996 0.160513 0.168099 0.285361
+ 0.332384 0.359303 0.385699
+
+
+ k=( 0.000000 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197534 0.094405 0.142229 0.149373 0.254352
+ 0.336372 0.397156 0.398112
+
+
+ k=( -0.111111 0.222222 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176858 0.044445 0.128853 0.130125 0.257932
+ 0.323676 0.407112 0.421684
+
+
+ k=( -0.222222 0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148076 -0.007997 0.101572 0.126250 0.263196
+ 0.362261 0.397640 0.416515
+
+
+ k=( -0.333333 0.222222 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125313 -0.040043 0.081569 0.131536 0.268433
+ 0.389912 0.403415 0.432835
+
+
+ k=( 0.555556 0.222222 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140650 -0.017245 0.073513 0.144822 0.282201
+ 0.386912 0.391646 0.466421
+
+
+ k=( 0.444444 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164374 0.015737 0.099882 0.143991 0.310247
+ 0.333448 0.379702 0.406279
+
+
+ k=( 0.333333 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190671 0.071758 0.120071 0.158734 0.294264
+ 0.342514 0.365713 0.389304
+
+
+ k=( 0.222222 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207441 0.108605 0.161566 0.166246 0.285653
+ 0.333154 0.358172 0.385010
+
+
+ k=( 0.111111 0.111111 0.222222): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213052 0.121774 0.157137 0.195696 0.312766
+ 0.317122 0.322964 0.399134
+
+
+ k=( 0.000000 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207145 0.100929 0.165585 0.170628 0.287351
+ 0.334445 0.358964 0.384551
+
+
+ k=( -0.111111 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190070 0.064024 0.120837 0.167620 0.291971
+ 0.343819 0.370064 0.388801
+
+
+ k=( -0.222222 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163491 0.011439 0.098800 0.150319 0.303945
+ 0.338465 0.382765 0.408158
+
+
+ k=( -0.333333 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135124 -0.033534 0.092167 0.136531 0.307369
+ 0.324830 0.403994 0.447922
+
+
+ k=( 0.555556 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135838 -0.031844 0.092945 0.134144 0.312517
+ 0.320108 0.404976 0.441946
+
+
+ k=( 0.444444 0.000000 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148470 -0.005378 0.092555 0.132438 0.269476
+ 0.357148 0.396453 0.410165
+
+
+ k=( 0.333333 0.000000 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177124 0.047724 0.118882 0.136054 0.261439
+ 0.321901 0.405089 0.417345
+
+
+ k=( 0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197527 0.094032 0.143546 0.148521 0.254428
+ 0.336147 0.397220 0.397863
+
+
+ k=( 0.111111 0.000000 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207116 0.100170 0.165153 0.172159 0.287113
+ 0.333546 0.359983 0.384982
+
+
+ k=( 0.000000 0.000000 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205261 0.077733 0.179173 0.188591 0.283555
+ 0.328411 0.336841 0.435075
+
+
+ k=( -0.111111 0.000000 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192085 0.052975 0.133758 0.187435 0.305121
+ 0.332341 0.347752 0.425535
+
+
+ k=( -0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168613 0.022139 0.085410 0.171314 0.306952
+ 0.361215 0.376642 0.417537
+
+
+ k=( -0.333333 0.000000 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138993 -0.020987 0.069500 0.152114 0.288602
+ 0.381211 0.386874 0.467496
+
+
+ k=( 0.555556 0.000000 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124763 -0.040098 0.074707 0.138128 0.274937
+ 0.386078 0.395841 0.430775
+
+
+ k=( 0.444444 -0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123576 -0.027830 0.067686 0.112874 0.289847
+ 0.347358 0.389874 0.476977
+
+
+ k=( 0.333333 -0.111111 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153325 0.010244 0.094741 0.121777 0.272663
+ 0.310383 0.405338 0.466194
+
+
+ k=( 0.222222 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176733 0.043261 0.128813 0.131425 0.258496
+ 0.322783 0.407554 0.422284
+
+
+ k=( 0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189940 0.062390 0.121376 0.169143 0.291674
+ 0.343822 0.370935 0.388681
+
+
+ k=( 0.000000 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191997 0.052284 0.133226 0.189223 0.305461
+ 0.330629 0.348705 0.425952
+
+
+ k=( -0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182824 0.030207 0.151192 0.157557 0.291160
+ 0.330124 0.371977 0.403290
+
+
+ k=( -0.222222 -0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163050 0.009001 0.100939 0.149991 0.306627
+ 0.338009 0.380627 0.410269
+
+
+ k=( -0.333333 -0.111111 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134932 -0.017124 0.062561 0.131510 0.318998
+ 0.352532 0.383690 0.457102
+
+
+ k=( -0.444444 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109876 -0.044134 0.054562 0.116620 0.300785
+ 0.370362 0.427434 0.444627
+
+
+ k=( 0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094158 -0.054007 0.059712 0.084780 0.343896
+ 0.354248 0.374558 0.437298
+
+
+ k=( 0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123234 -0.029816 0.075060 0.106969 0.285584
+ 0.352497 0.388542 0.485120
+
+
+ k=( 0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147604 -0.009687 0.101752 0.127347 0.264359
+ 0.360920 0.398086 0.417163
+
+
+ k=( 0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163105 0.009562 0.099083 0.151833 0.304551
+ 0.339866 0.381617 0.407846
+
+
+ k=( 0.000000 -0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168327 0.020498 0.085744 0.172711 0.308424
+ 0.359660 0.377526 0.416936
+
+
+ k=( -0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162884 0.008370 0.100125 0.151652 0.305932
+ 0.339609 0.380572 0.408904
+
+
+ k=( -0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147133 -0.011336 0.102035 0.128249 0.265612
+ 0.359564 0.398724 0.417597
+
+
+ k=( -0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122454 -0.031666 0.074824 0.108400 0.286652
+ 0.351259 0.389662 0.484803
+
+
+ k=( -0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093160 -0.055472 0.059522 0.085489 0.344600
+ 0.353919 0.375019 0.436417
+
+
+ k=( 0.444444 0.666667 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096625 -0.050316 0.061316 0.081778 0.347235
+ 0.349097 0.373870 0.439881
+
+
+ k=( 0.333333 0.666667 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111012 -0.043233 0.060630 0.110277 0.295914
+ 0.373961 0.425169 0.448580
+
+
+ k=( -0.222222 0.333333 -0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124101 -0.042575 0.081780 0.132679 0.269663
+ 0.390331 0.403798 0.431494
+
+
+ k=( 0.111111 -0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134106 -0.035922 0.092082 0.138135 0.308078
+ 0.326447 0.403406 0.446721
+
+
+ k=( 0.000000 -0.333333 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138227 -0.023199 0.069986 0.153156 0.290043
+ 0.381395 0.387005 0.466868
+
+
+ k=( -0.111111 -0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134408 -0.018654 0.062621 0.132604 0.320683
+ 0.351610 0.383710 0.456990
+
+
+ k=( -0.222222 -0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122175 -0.032240 0.074076 0.109609 0.286413
+ 0.351287 0.390885 0.483551
+
+
+ k=( -0.333333 -0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103199 -0.051155 0.063622 0.115923 0.248590
+ 0.340458 0.473296 0.474320
+
+
+ k=( -0.444444 -0.333333 0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087429 -0.062599 0.060007 0.094607 0.279526
+ 0.341067 0.448513 0.458575
+
+
+ k=( 0.444444 0.555556 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125629 -0.022718 0.068672 0.108379 0.287283
+ 0.350075 0.386980 0.477847
+
+
+ k=( 0.333333 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136957 -0.010975 0.062862 0.126294 0.314053
+ 0.354123 0.384179 0.458100
+
+
+ k=( 0.222222 0.555556 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139917 -0.019443 0.073805 0.146152 0.283469
+ 0.387338 0.391629 0.465155
+
+
+ k=( 0.111111 0.555556 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134861 -0.034176 0.092728 0.135853 0.312791
+ 0.322178 0.404457 0.440675
+
+
+ k=( 0.000000 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123583 -0.042564 0.075098 0.138971 0.276302
+ 0.386915 0.395732 0.429461
+
+
+ k=( 0.111111 0.444444 -0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108682 -0.046360 0.054966 0.117211 0.302229
+ 0.370157 0.425569 0.444570
+
+
+ k=( 0.222222 0.444444 -0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092255 -0.056739 0.059148 0.086258 0.344645
+ 0.354540 0.375227 0.435423
+
+
+ k=( 0.333333 0.444444 -0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087530 -0.062461 0.059959 0.094607 0.279537
+ 0.341101 0.447980 0.458967
+
+
+ k=( 0.555556 0.555556 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107282 -0.043348 0.059298 0.116243 0.248970
+ 0.340430 0.465692 0.471678
+
+
+ k=( 0.444444 0.444444 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133975 -0.013133 0.091681 0.112428 0.242305
+ 0.282544 0.478348 0.479600
+
+
+ k=( 0.333333 0.444444 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153972 0.013568 0.095012 0.117975 0.273919
+ 0.310346 0.401430 0.466406
+
+
+ k=( 0.222222 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163964 0.013308 0.101739 0.144413 0.309838
+ 0.333661 0.379808 0.409426
+
+
+ k=( 0.111111 0.444444 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163567 -0.006666 0.128465 0.163331 0.291724
+ 0.336911 0.349302 0.472857
+
+
+ k=( 0.000000 0.444444 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153243 -0.024257 0.131530 0.154961 0.287238
+ 0.333230 0.353587 0.450152
+
+
+ k=( -0.111111 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134354 -0.034894 0.088544 0.141130 0.309744
+ 0.328283 0.399150 0.441065
+
+
+ k=( -0.222222 0.444444 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109402 -0.045294 0.055931 0.115923 0.299225
+ 0.373702 0.426707 0.444041
+
+
+ k=( 0.666667 0.444444 0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085023 -0.065345 0.058125 0.096851 0.281638
+ 0.339104 0.447582 0.458844
+
+
+ k=( 0.555556 0.444444 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105877 -0.045483 0.085095 0.091177 0.267906
+ 0.278171 0.465164 0.535554
+
+
+ k=( 0.444444 0.333333 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154193 0.014816 0.094823 0.116846 0.274312
+ 0.310358 0.400071 0.466697
+
+
+ k=( 0.333333 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177447 0.050837 0.119073 0.132664 0.260192
+ 0.323808 0.404225 0.414955
+
+
+ k=( 0.222222 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190547 0.069940 0.120433 0.160618 0.293806
+ 0.343147 0.366175 0.388861
+
+
+ k=( 0.111111 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192533 0.056701 0.136140 0.179332 0.303741
+ 0.338623 0.342809 0.425280
+
+
+ k=( 0.000000 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183318 0.033754 0.146465 0.158196 0.291883
+ 0.336162 0.363786 0.398006
+
+
+ k=( -0.111111 0.333333 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163535 0.012138 0.096715 0.151468 0.307612
+ 0.340970 0.378525 0.401407
+
+
+ k=( -0.222222 0.333333 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135484 -0.015403 0.062333 0.130380 0.317506
+ 0.352825 0.384143 0.457780
+
+
+ k=( -0.333333 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110847 -0.042934 0.057539 0.112973 0.299861
+ 0.367873 0.425652 0.447986
+
+
+ k=( 0.555556 0.333333 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124663 -0.025689 0.071760 0.106988 0.289828
+ 0.348716 0.384470 0.483071
+
+
+ k=( 0.444444 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164350 0.015424 0.100852 0.143303 0.309834
+ 0.332714 0.380344 0.408027
+
+
+ k=( 0.333333 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190668 0.071665 0.120162 0.158771 0.294293
+ 0.342562 0.365575 0.389191
+
+
+ k=( 0.222222 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207465 0.109347 0.162549 0.164306 0.285919
+ 0.334084 0.356945 0.384352
+
+
+ k=( 0.111111 0.222222 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213106 0.123795 0.156551 0.193635 0.312075
+ 0.318927 0.321857 0.398989
+
+
+ k=( 0.000000 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207231 0.103152 0.163573 0.170037 0.287194
+ 0.335027 0.357765 0.384126
+
+
+ k=( -0.111111 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190193 0.065635 0.120271 0.166222 0.292300
+ 0.343705 0.369124 0.388834
+
+
+ k=( -0.222222 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163654 0.012099 0.099582 0.148661 0.304601
+ 0.336839 0.382883 0.409567
+
+
+ k=( -0.333333 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135288 -0.033288 0.093594 0.134781 0.308044
+ 0.323012 0.405947 0.447785
+
+
+ k=( 0.555556 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135849 -0.031973 0.094400 0.132717 0.312943
+ 0.318475 0.406815 0.442845
+
+
+ k=( 0.444444 0.111111 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164103 -0.004666 0.128350 0.161817 0.290857
+ 0.335927 0.349014 0.473610
+
+
+ k=( 0.333333 0.111111 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192726 0.058611 0.135839 0.177468 0.302876
+ 0.339505 0.341348 0.425846
+
+
+ k=( 0.222222 0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213159 0.125766 0.156334 0.191235 0.312125
+ 0.320044 0.320748 0.398797
+
+
+ k=( 0.111111 0.111111 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222693 0.162986 0.191023 0.196215 0.293740
+ 0.311777 0.315364 0.365304
+
+
+ k=( 0.000000 0.111111 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220656 0.163566 0.176751 0.187254 0.283102
+ 0.331955 0.335717 0.356935
+
+
+ k=( -0.111111 0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207162 0.101559 0.159973 0.176460 0.285387
+ 0.330983 0.362775 0.386975
+
+
+ k=( -0.222222 0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183303 0.033430 0.148888 0.157026 0.288986
+ 0.328874 0.371063 0.405573
+
+
+ k=( -0.333333 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153682 -0.023247 0.140140 0.145895 0.283960
+ 0.326662 0.361992 0.457086
+
+
+ k=( 0.555556 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140545 -0.042914 0.130201 0.150420 0.283946
+ 0.327998 0.353070 0.504331
+
+
+ k=( 0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153929 -0.022253 0.130993 0.154279 0.286254
+ 0.331688 0.353679 0.451355
+
+
+ k=( 0.333333 0.000000 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183546 0.035332 0.145577 0.157759 0.290877
+ 0.335092 0.363604 0.399120
+
+
+ k=( 0.222222 0.000000 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207289 0.104591 0.162293 0.169810 0.286851
+ 0.334648 0.357637 0.384132
+
+
+ k=( 0.111111 0.000000 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220654 0.162479 0.178775 0.186425 0.283061
+ 0.332576 0.334980 0.356876
+
+
+ k=( 0.000000 0.000000 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222560 0.152063 0.194837 0.205387 0.299395
+ 0.308606 0.314658 0.362743
+
+
+ k=( -0.111111 0.000000 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212889 0.117055 0.156851 0.202941 0.309991
+ 0.317419 0.325247 0.399491
+
+
+ k=( -0.222222 0.000000 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192311 0.055426 0.131278 0.188128 0.303758
+ 0.329549 0.347902 0.427248
+
+
+ k=( -0.333333 0.000000 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163573 -0.006160 0.121900 0.171481 0.292372
+ 0.335044 0.345046 0.474833
+
+
+ k=( -0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140261 -0.043227 0.122410 0.159322 0.286058
+ 0.331794 0.344742 0.503667
+
+
+ k=( 0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135172 -0.032805 0.087312 0.141255 0.308389
+ 0.328370 0.397778 0.442417
+
+
+ k=( 0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163736 0.013287 0.095713 0.151690 0.306266
+ 0.341223 0.379618 0.400128
+
+
+ k=( 0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190188 0.065509 0.120381 0.166301 0.292338
+ 0.343760 0.368935 0.388635
+
+
+ k=( 0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207098 0.099968 0.161267 0.176976 0.285780
+ 0.331212 0.362810 0.386712
+
+
+ k=( 0.000000 -0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212833 0.115314 0.157457 0.204789 0.310049
+ 0.316436 0.326195 0.399514
+
+
+ k=( -0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207036 0.098472 0.162640 0.177270 0.286196
+ 0.331517 0.362818 0.386483
+
+
+ k=( -0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190061 0.063834 0.120998 0.167752 0.292028
+ 0.343902 0.369773 0.388477
+
+
+ k=( -0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163548 0.012315 0.095842 0.152721 0.305207
+ 0.342100 0.380188 0.400425
+
+
+ k=( -0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135020 -0.033180 0.087290 0.141627 0.307698
+ 0.328994 0.397646 0.443472
+
+
+ k=( -0.444444 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110225 -0.043603 0.055027 0.115985 0.299260
+ 0.372161 0.428151 0.444176
+
+
+ k=( -0.333333 0.222222 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135464 -0.015490 0.062397 0.130410 0.317372
+ 0.353217 0.383838 0.457510
+
+
+ k=( -0.222222 0.222222 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163434 0.010852 0.100680 0.148513 0.305899
+ 0.336641 0.381792 0.410620
+
+
+ k=( -0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183063 0.031800 0.149791 0.157586 0.290031
+ 0.329425 0.371606 0.404432
+
+
+ k=( 0.000000 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192111 0.053486 0.132012 0.189584 0.304746
+ 0.329213 0.348809 0.426836
+
+
+ k=( 0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189937 0.062322 0.121431 0.169194 0.291693
+ 0.343851 0.370830 0.388557
+
+
+ k=( 0.222222 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176613 0.042157 0.129294 0.132085 0.259067
+ 0.321948 0.408187 0.422713
+
+
+ k=( -0.333333 -0.222222 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153085 0.008963 0.095225 0.122640 0.272415
+ 0.310220 0.406667 0.466084
+
+
+ k=( -0.444444 -0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123297 -0.028690 0.068463 0.112864 0.288344
+ 0.348798 0.390896 0.477031
+
+
+ k=( 0.555556 0.333333 -0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084889 -0.065515 0.058171 0.096854 0.281626
+ 0.339072 0.448087 0.458478
+
+
+ k=( -0.333333 0.333333 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109972 -0.044758 0.058547 0.112927 0.299732
+ 0.369485 0.424123 0.448271
+
+
+ k=( -0.222222 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134440 -0.035432 0.094923 0.134657 0.309487
+ 0.322782 0.407244 0.446441
+
+
+ k=( -0.111111 0.333333 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152976 -0.025284 0.139950 0.147388 0.284949
+ 0.327539 0.362482 0.455906
+
+
+ k=( 0.000000 0.333333 -0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163024 -0.008188 0.122411 0.172579 0.293276
+ 0.336243 0.345118 0.474870
+
+
+ k=( 0.111111 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163154 0.010225 0.096910 0.153570 0.305469
+ 0.342672 0.379665 0.402077
+
+
+ k=( 0.222222 0.333333 -0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152859 0.007828 0.095486 0.123559 0.272072
+ 0.310201 0.407935 0.466192
+
+
+ k=( 0.333333 0.333333 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132484 -0.018227 0.096534 0.112129 0.241313
+ 0.282281 0.481725 0.486948
+
+
+ k=( 0.444444 0.333333 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103915 -0.049004 0.084486 0.093820 0.266416
+ 0.279040 0.470725 0.536272
+
+
+ k=( 0.444444 0.555556 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105484 -0.046211 0.085096 0.091610 0.267599
+ 0.278345 0.466337 0.535776
+
+
+ k=( 0.333333 0.555556 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123963 -0.027665 0.072980 0.107169 0.289622
+ 0.348988 0.385287 0.484140
+
+
+ k=( 0.222222 0.555556 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134877 -0.034439 0.095578 0.133062 0.313370
+ 0.319198 0.408002 0.442577
+
+
+ k=( 0.111111 0.555556 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139380 -0.045431 0.130199 0.151782 0.284859
+ 0.328964 0.353435 0.505305
+
+
+ k=( 0.000000 0.444444 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139091 -0.045751 0.122852 0.160186 0.286982
+ 0.333675 0.344226 0.504549
+
+
+ k=( 0.111111 0.444444 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134036 -0.035648 0.088481 0.141892 0.308323
+ 0.329558 0.398827 0.443278
+
+
+ k=( 0.222222 0.444444 -0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122584 -0.030599 0.069563 0.113055 0.288199
+ 0.349079 0.391624 0.478190
+
+
+ k=( 0.333333 0.444444 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103513 -0.049700 0.084487 0.094198 0.266130
+ 0.279227 0.471795 0.536213
+
+
+ k=( 0.444444 0.444444 -0.111111): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082585 -0.073247 0.084187 0.105412 0.236015
+ 0.268049 0.540727 0.551813
+
+
+ k=( 0.444444 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108820 -0.046963 0.104077 0.106156 0.228705
+ 0.243573 0.544751 0.544912
+
+
+ k=( 0.333333 0.444444 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132959 -0.016442 0.092444 0.114491 0.243340
+ 0.280846 0.478911 0.485042
+
+
+ k=( 0.222222 0.444444 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147844 -0.008190 0.096187 0.131329 0.267946
+ 0.358381 0.396524 0.413796
+
+
+ k=( 0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153127 -0.024704 0.133996 0.152928 0.286276
+ 0.330053 0.358097 0.452355
+
+
+ k=( 0.000000 0.444444 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149645 -0.040279 0.158538 0.169593 0.261327
+ 0.324293 0.337387 0.490988
+
+
+ k=( -0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139205 -0.045621 0.125166 0.157511 0.286052
+ 0.330564 0.349188 0.504752
+
+
+ k=( 0.222222 0.555556 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123764 -0.042621 0.077508 0.136853 0.273339
+ 0.388047 0.399754 0.429878
+
+
+ k=( 0.333333 0.555556 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103741 -0.049632 0.060118 0.118348 0.250888
+ 0.338488 0.467998 0.474274
+
+
+ k=( 0.555556 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079717 -0.076179 0.082119 0.107516 0.238133
+ 0.266003 0.539611 0.551488
+
+
+ k=( 0.444444 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133260 -0.015404 0.091465 0.114549 0.243544
+ 0.280883 0.477950 0.483851
+
+
+ k=( 0.333333 0.333333 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159772 0.022037 0.117949 0.120284 0.233687
+ 0.280183 0.469378 0.469702
+
+
+ k=( 0.222222 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176893 0.045083 0.122732 0.135232 0.260534
+ 0.321844 0.405847 0.420121
+
+
+ k=( 0.111111 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183209 0.032881 0.148140 0.157755 0.291161
+ 0.332779 0.367576 0.400491
+
+
+ k=( 0.000000 0.333333 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178502 0.010362 0.165011 0.176102 0.268743
+ 0.329252 0.341957 0.491041
+
+
+ k=( -0.111111 0.333333 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163247 -0.007535 0.124289 0.169439 0.292528
+ 0.336000 0.347379 0.472810
+
+
+ k=( -0.222222 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138918 -0.021617 0.071184 0.150732 0.287030
+ 0.383649 0.389285 0.465434
+
+
+ k=( -0.333333 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110257 -0.042477 0.046964 0.131309 0.265254
+ 0.417039 0.440390 0.461397
+
+
+ k=( 0.555556 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104612 -0.048008 0.059247 0.118412 0.250964
+ 0.338468 0.466565 0.473694
+
+
+ k=( 0.444444 0.222222 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148374 -0.006008 0.094192 0.131524 0.268065
+ 0.358446 0.395988 0.411939
+
+
+ k=( 0.333333 0.222222 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177061 0.046853 0.120720 0.135293 0.260751
+ 0.322193 0.405000 0.418642
+
+
+ k=( 0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197523 0.093813 0.144632 0.147710 0.254474
+ 0.336014 0.397372 0.397599
+
+
+ k=( 0.111111 0.222222 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207175 0.101573 0.163548 0.172284 0.286724
+ 0.333146 0.359921 0.385060
+
+
+ k=( 0.000000 0.222222 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205386 0.079442 0.177325 0.188787 0.282505
+ 0.326944 0.337390 0.435828
+
+
+ k=( -0.111111 0.222222 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192284 0.054902 0.133014 0.186046 0.304032
+ 0.332465 0.347126 0.425956
+
+
+ k=( -0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168895 0.023839 0.085010 0.169944 0.305401
+ 0.362890 0.375756 0.418143
+
+
+ k=( -0.333333 0.222222 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139334 -0.020186 0.070079 0.150911 0.287068
+ 0.382223 0.388159 0.466720
+
+
+ k=( 0.555556 0.222222 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124856 -0.040122 0.075901 0.137079 0.273432
+ 0.386673 0.397885 0.430933
+
+
+ k=( 0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153874 -0.022475 0.132193 0.153294 0.285766
+ 0.330082 0.355974 0.452434
+
+
+ k=( 0.333333 0.111111 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183493 0.034889 0.146440 0.157512 0.290512
+ 0.333377 0.365552 0.400351
+
+
+ k=( 0.222222 0.111111 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207261 0.103768 0.162506 0.170723 0.286619
+ 0.333663 0.358776 0.384635
+
+
+ k=( 0.111111 0.111111 0.000000): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220654 0.161917 0.180106 0.185719 0.283036
+ 0.333350 0.334136 0.356841
+
+
+ k=( 0.000000 0.111111 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222587 0.154102 0.192573 0.205299 0.297990
+ 0.308237 0.315996 0.363253
+
+
+ k=( -0.111111 0.111111 0.000000): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212944 0.118949 0.156040 0.201192 0.309623
+ 0.318882 0.324106 0.399449
+
+
+ k=( -0.222222 0.111111 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192396 0.056152 0.131749 0.186378 0.303385
+ 0.331106 0.347152 0.426784
+
+
+ k=( -0.333333 0.111111 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163682 -0.005831 0.122822 0.169927 0.291987
+ 0.334871 0.346237 0.473809
+
+
+ k=( -0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140317 -0.043164 0.123544 0.158008 0.285584
+ 0.330256 0.347218 0.503731
+
+
+ k=( -0.444444 0.000000 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150604 -0.037995 0.157578 0.169424 0.260570
+ 0.323063 0.336761 0.490109
+
+
+ k=( -0.333333 0.000000 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178875 0.012140 0.163949 0.175852 0.267920
+ 0.328048 0.341361 0.491110
+
+
+ k=( -0.222222 0.000000 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205511 0.081178 0.176018 0.188355 0.281532
+ 0.326164 0.337243 0.436576
+
+
+ k=( -0.111111 0.000000 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222613 0.156258 0.190770 0.204587 0.296711
+ 0.308451 0.316675 0.363753
+
+
+ k=( 0.000000 0.000000 0.000000): 259 3-d basis functions
+ the 8 eigenvalues are:
+ -0.228438 0.198300 0.203891 0.215984 0.293988
+ 0.300750 0.304262 0.320999
+
+
+ fermi energy and band-weighting factors:
+
+FERMIE:
+ first approx. to ef (T=0) : 0.215984 htr (energy of the highest occ. eigenvalue)
+ number of occ. states (T=0) : 1460
+ first approx. to seigv (T=0) : 0.176373 htr
+ sum of weights of occ. states : 4.000000
+ sum of semicore eigenvalues : 0.000000 htr
+ sum of semicore charge : 0.000000 e
+
+
+
+FERHIS: Fermi-Energy by histogram:
+
+ bandgap : 0.012009 htr
+ charge neutrality (T=0) : 0.000000 (zero if the highest occ. eigenvalue is "entirely" occupied)
+
+ EF_NEWTON: Adjust Fermi-Energy by Newton-Method.
+
+ Number of iterations needed : 4
+ The error in the weight is : 0.81810E-14
+ The error in ef is : -0.58804E-12 htr
+
+
+ --> new fermi energy : 0.221260 htr
+ valence charge : 8.000000 e
+ actual charge blw ef-8kt : 7.997257 e
+ actual charge blw ef+8kt : 8.000000 e
+ number of occ. states : 1463
+ sum of the valence weights : 4.000000
+ entropy : 0.000200 *kb htr/K = 0.00000 htr/K
+
+ sum of val. single particle energies: 0.1763732088 htr
+
+
+
+ valence density: spin= 1
+
+ l-like charge
+ atom s p d f total
+ --> 1 0.89051 1.17095 0.08212 0.00603 2.15121
+ --> 2 0.89051 1.17095 0.08212 0.00603 2.15121
+ Energy Parameters for spin: 1
+ Max. mismatch of energy parameters: 0.000000
+
+ energy parameters for window 1
+ atom s p d f
+ --> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+ --> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+
+ total charge for spin 1= 8.000000
+ interst. charge = 3.697589
+ mt charge= 2.151206 2.151206
+
+ total charge = 8.000000
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7108 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0873 4.
+ atom type 1 (spin 1)
+ kinetic energy= 0.285372381923E+03 sum of the eigenvalues= -0.158399952887E+03
+ 0.00178911 electrons lost from core.
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7108 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0873 4.
+ atom type 2 (spin 1)
+ kinetic energy= 0.285372381923E+03 sum of the eigenvalues= -0.158399952928E+03
+ 0.00178911 electrons lost from core.
+
+ alpha= 1.39394 acoff= 0.09674
+
+ alpha= 1.39394 acoff= 0.09674
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701066
+ mt charge= 12.149467 12.149467
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701066
+ mt charge= 12.149467 12.149467
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+
+ t o t a l e n e r g y
+
+ sum of eigenvalues = -316.6235326061
+
+ density-coulomb potential int -844.4028929120
+
+ density-effective potential i -898.3130163578
+
+ charge density-ex.-corr.energ -41.7444734851
+
+ FORCES: EQUATION A3 FOR ATOM TYPE 1
+ FX_A3= -0.013531 0.000000 FY_A3= -0.008920 0.000000 FZ_A3= -0.004205 0.000000
+ FORCES: EQUATION A3 FOR ATOM TYPE 2
+ FX_A3= 0.013531 0.000000 FY_A3= 0.008920 0.000000 FZ_A3= 0.004205 0.000000
+
+ el.-nucl. inter. diff. m.t. 342.2717598036
+
+ Madelung term for atom type: -6.6357942520
+
+ el.-nucl. inter. diff. m.t. 342.2717597597
+
+ Madelung term for atom type: -6.6357942707
+
+
+ ----> total energy= -580.0715442754 htr
+
+ ***** TOTAL FORCES ON ATOMS *****
+
+ TOTAL FORCE FOR ATOM TYPE= 1 X= 1.292 Y= 1.292 Z= 1.292
+ FX_TOT=-0.013531 FY_TOT=-0.008920 FZ_TOT=-0.004205
+ TOTAL FORCE FOR ATOM TYPE= 2 X= -1.369 Y= -1.344 Z= -1.318
+ FX_TOT= 0.013531 FY_TOT= 0.008920 FZ_TOT= 0.004205
+eps_force= 0.00001max= 0.00003
+
+
+ ---->(tkb*entropy) TS= 0.0000001996 htr
+
+
+ ----> free energy= -580.0715444751 htr
+
+
+ extrapolation for T->0
+ ----> total electron energy= -580.0715443753 htr
+ wrtdop title:alpha Si ordered*
+ wrtdop title:alpha Si ordered*
+ <vi|w|Fm> for it 2 0.056227
+ <vi|w|Fm> for it 3 -0.067826
+ <vi|w|Fm> for it 4 -0.008315
+ <vi|w|Fm> for it 5 -0.288813
+ <vi|w|Fm> for it 6 0.484855
+ <vi|w|Fm> for it 7 11.004781
+
+----> distance of charge densities for spin 1 it= 8: 0.002276 me/bohr**3
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701398
+ mt charge= 12.149301 12.149301
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701398
+ mt charge= 12.149301 12.149301
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+ ******* it= 8 is completed********
+
+
+
+ it= 9
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701398
+ mt charge= 12.149301 12.149301
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701398
+ mt charge= 12.149301 12.149301
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+ p o t e n t i a l g e n e r a t o r
+
+
+ multipole moments for atom type= 1
+
+ l m original plane wave
+ 0 0 -0.52207E+00 0.00000E+00 0.77843E+00 -0.15859E-14
+ 1 0 0.16741E-02 0.00000E+00 0.14141E-02 -0.75547E-15
+ 1 1 -0.49368E-02 0.31543E-02 -0.40583E-02 0.26002E-02
+ 1 -1 0.49368E-02 0.31543E-02 0.40583E-02 0.26002E-02
+ 1 1 -0.49368E-02 0.31543E-02 -0.40583E-02 0.26002E-02
+ 1 -1 0.49368E-02 0.31543E-02 0.40583E-02 0.26002E-02
+ 2 0 0.52175E-03 0.00000E+00 0.49846E-03 0.58925E-16
+ 2 1 0.12340E-01 -0.18681E-01 0.11738E-01 -0.17742E-01
+ 2 -1 -0.12340E-01 -0.18681E-01 -0.11738E-01 -0.17742E-01
+ 2 2 -0.29016E-03 0.58660E-02 -0.27730E-03 0.56320E-02
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+ 6 4 -0.19303E+00 -0.55813E-05 -0.19105E+00 -0.56871E-05
+ 6 -4 -0.19303E+00 0.55813E-05 -0.19105E+00 0.56871E-05
+ 6 5 -0.97038E-02 0.14425E-01 -0.96146E-02 0.14295E-01
+ 6 -5 0.97038E-02 0.14425E-01 0.96146E-02 0.14295E-01
+ 6 6 0.17539E-03 -0.20760E-02 0.17377E-03 -0.20559E-02
+ 6 -6 0.17539E-03 0.20760E-02 0.17377E-03 0.20559E-02
+ 7 0 -0.24612E-02 0.00000E+00 -0.24448E-02 -0.40487E-15
+ 7 1 -0.51565E-02 0.35447E-02 -0.51425E-02 0.35354E-02
+ 7 -1 0.51565E-02 0.35447E-02 0.51425E-02 0.35354E-02
+ 7 2 -0.24051E-05 0.12865E+00 -0.23949E-05 0.12870E+00
+ 7 -2 -0.24051E-05 -0.12865E+00 -0.23949E-05 -0.12870E+00
+ 7 3 0.12535E-02 0.85745E-03 0.12377E-02 0.84706E-03
+ 7 -3 -0.12535E-02 0.85745E-03 -0.12377E-02 0.84706E-03
+ 7 4 -0.24420E-02 0.36089E-03 -0.24424E-02 0.36178E-03
+ 7 -4 -0.24420E-02 -0.36089E-03 -0.24424E-02 -0.36178E-03
+ 7 5 0.27253E-02 -0.18628E-02 0.27442E-02 -0.18756E-02
+ 7 -5 -0.27253E-02 -0.18628E-02 -0.27442E-02 -0.18756E-02
+ 7 6 -0.43717E-05 0.11773E+00 -0.43039E-05 0.11777E+00
+ 7 -6 -0.43717E-05 -0.11773E+00 -0.43039E-05 -0.11777E+00
+ 7 7 0.46969E-02 0.32223E-02 0.46740E-02 0.32071E-02
+ 7 -7 -0.46969E-02 0.32223E-02 -0.46740E-02 0.32071E-02
+ 7 1 -0.51565E-02 0.35447E-02 -0.51425E-02 0.35354E-02
+ 7 -1 0.51565E-02 0.35447E-02 0.51425E-02 0.35354E-02
+ 7 2 -0.24051E-05 0.12865E+00 -0.23949E-05 0.12870E+00
+ 7 -2 -0.24051E-05 -0.12865E+00 -0.23949E-05 -0.12870E+00
+ 7 3 0.12535E-02 0.85745E-03 0.12377E-02 0.84706E-03
+ 7 -3 -0.12535E-02 0.85745E-03 -0.12377E-02 0.84706E-03
+ 7 4 -0.24420E-02 0.36089E-03 -0.24424E-02 0.36178E-03
+ 7 -4 -0.24420E-02 -0.36089E-03 -0.24424E-02 -0.36178E-03
+ 7 5 0.27253E-02 -0.18628E-02 0.27442E-02 -0.18756E-02
+ 7 -5 -0.27253E-02 -0.18628E-02 -0.27442E-02 -0.18756E-02
+ 7 6 -0.43717E-05 0.11773E+00 -0.43039E-05 0.11777E+00
+ 7 -6 -0.43717E-05 -0.11773E+00 -0.43039E-05 -0.11777E+00
+ 7 7 0.46969E-02 0.32223E-02 0.46740E-02 0.32071E-02
+ 7 -7 -0.46969E-02 0.32223E-02 -0.46740E-02 0.32071E-02
+ 8 0 0.52605E-01 0.00000E+00 0.56846E-01 -0.99650E-14
+ 8 1 0.58927E-03 -0.93381E-03 0.52712E-03 -0.83295E-03
+ 8 -1 -0.58927E-03 -0.93381E-03 -0.52712E-03 -0.83295E-03
+ 8 2 0.10441E-03 0.31307E-02 0.11468E-03 0.34695E-02
+ 8 -2 0.10441E-03 -0.31307E-02 0.11468E-03 -0.34695E-02
+ 8 3 -0.88214E-03 -0.12374E-02 -0.11232E-02 -0.16046E-02
+ 8 -3 0.88214E-03 -0.12374E-02 0.11232E-02 -0.16046E-02
+ 8 4 0.19338E-01 0.87816E-05 0.20929E-01 0.88430E-05
+ 8 -4 0.19338E-01 -0.87816E-05 0.20929E-01 -0.88430E-05
+ 8 5 -0.56751E-02 0.85103E-02 -0.61349E-02 0.91944E-02
+ 8 -5 0.56751E-02 0.85103E-02 0.61349E-02 0.91944E-02
+ 8 6 0.32660E-03 -0.14325E-02 0.33091E-03 -0.14880E-02
+ 8 -6 0.32660E-03 0.14325E-02 0.33091E-03 0.14880E-02
+ 8 7 -0.33955E-02 -0.50317E-02 -0.38727E-02 -0.57532E-02
+ 8 -7 0.33955E-02 -0.50317E-02 0.38727E-02 -0.57532E-02
+ 8 8 0.29771E-01 -0.14612E-05 0.32183E-01 -0.21960E-05
+ 8 -8 0.29771E-01 0.14612E-05 0.32183E-01 0.21960E-05
+ 8 1 0.58927E-03 -0.93381E-03 0.52712E-03 -0.83295E-03
+ 8 -1 -0.58927E-03 -0.93381E-03 -0.52712E-03 -0.83295E-03
+ 8 2 0.10441E-03 0.31307E-02 0.11468E-03 0.34695E-02
+ 8 -2 0.10441E-03 -0.31307E-02 0.11468E-03 -0.34695E-02
+ 8 3 -0.88214E-03 -0.12374E-02 -0.11232E-02 -0.16046E-02
+ 8 -3 0.88214E-03 -0.12374E-02 0.11232E-02 -0.16046E-02
+ 8 4 0.19338E-01 0.87816E-05 0.20929E-01 0.88430E-05
+ 8 -4 0.19338E-01 -0.87816E-05 0.20929E-01 -0.88430E-05
+ 8 5 -0.56751E-02 0.85103E-02 -0.61349E-02 0.91944E-02
+ 8 -5 0.56751E-02 0.85103E-02 0.61349E-02 0.91944E-02
+ 8 6 0.32660E-03 -0.14325E-02 0.33091E-03 -0.14880E-02
+ 8 -6 0.32660E-03 0.14325E-02 0.33091E-03 0.14880E-02
+ 8 7 -0.33955E-02 -0.50317E-02 -0.38727E-02 -0.57532E-02
+ 8 -7 0.33955E-02 -0.50317E-02 0.38727E-02 -0.57532E-02
+ 8 8 0.29771E-01 -0.14612E-05 0.32183E-01 -0.21960E-05
+ 8 -8 0.29771E-01 0.14612E-05 0.32183E-01 0.21960E-05
+
+ integral of pseudo charge density inside the slab= 0.000000 0.000000
+
+ coulomb potential in the interstitial region:
+
+ density-coulomb potential integrals
+
+
+ interstitial : 0.7808182566
+
+ muffin tin spheres : -845.1842974774
+
+ total density-coulomb potenti -844.4034792208
+ wrtdop title:alpha Si ordered*
+
+ interstitial potential average (vbar) = -0.027913
+
+ 999idsprs in starting of nmtxad= 0
+
+ density-effective potential integrals for spin 1
+
+
+ interstitial : -0.4749233928
+
+ muffin tin spheres : -897.8385931826
+
+ total density-effective poten -898.3135165754
+
+ charge density-energy density integrals
+
+
+ interstitial : -0.9796157659
+
+ muffin tin spheres : -40.7647917825
+
+ total charge density-energy d -41.7444075484
+ vgen: pottot deleted
+ wrtdop title:alpha Si ordered*
+ IT= 9 ISEC1= 99 standard diagonalization
+ Atom 1 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 1 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 1 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2438
+ Atom 1 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+ Atom 2 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 2 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 2 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2438
+ Atom 2 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+
+
+ wavefunction parameters for atom type 1:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13412 4.7800205E-01 -2.4465891E-01 2 -3.1233218E-01 -7.4530376E-01 2 1.0766918E-01 4.3267158E-01
+ 1 0.04997 -5.5348329E-01 9.9425047E-02 1 2.6599853E-01 7.3396926E-01 2 7.9523649E-02 4.3268664E-01
+ 2 0.24384 6.4438867E-01 1.6343536E-01 0 -2.3290128E-01 -7.3053495E-01 1 6.5180678E-02 4.3268414E-01
+ 3 0.41162 8.3799880E-01 7.5544411E-01 0 -1.2158539E-01 -6.2593132E-01 1 1.3122376E-02 4.3267873E-01
+ 4 0.41162 9.7736286E-01 1.4626777E+00 0 -8.2132762E-02 -5.6560566E-01 1 4.9167192E-03 4.3266820E-01
+ 5 0.41162 1.0889886E+00 2.2153807E+00 0 -6.1661025E-02 -5.2274021E-01 1 2.3795550E-03 4.3265549E-01
+ 6 0.41162 1.1859738E+00 3.0206212E+00 0 -4.8925293E-02 -4.8940807E-01 1 1.3189820E-03 4.3264038E-01
+ 7 0.41162 1.2734318E+00 3.8786641E+00 0 -4.0219956E-02 -4.6223324E-01 1 7.9808874E-04 4.3262283E-01
+ 8 0.41162 1.3539863E+00 4.7881035E+00 0 -3.3904820E-02 -4.3940075E-01 1 5.1413511E-04 4.3260278E-01
+
+
+ wavefunction parameters for atom type 2:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13412 4.7800205E-01 -2.4465892E-01 2 -3.1233218E-01 -7.4530376E-01 2 1.0766918E-01 4.3267158E-01
+ 1 0.04997 -5.5348329E-01 9.9425056E-02 1 2.6599854E-01 7.3396926E-01 2 7.9523650E-02 4.3268664E-01
+ 2 0.24384 6.4438867E-01 1.6343535E-01 0 -2.3290128E-01 -7.3053495E-01 1 6.5180680E-02 4.3268414E-01
+ 3 0.41162 8.3799880E-01 7.5544410E-01 0 -1.2158539E-01 -6.2593132E-01 1 1.3122376E-02 4.3267873E-01
+ 4 0.41162 9.7736286E-01 1.4626777E+00 0 -8.2132763E-02 -5.6560566E-01 1 4.9167193E-03 4.3266820E-01
+ 5 0.41162 1.0889886E+00 2.2153807E+00 0 -6.1661026E-02 -5.2274022E-01 1 2.3795550E-03 4.3265549E-01
+ 6 0.41162 1.1859738E+00 3.0206212E+00 0 -4.8925293E-02 -4.8940807E-01 1 1.3189820E-03 4.3264038E-01
+ 7 0.41162 1.2734318E+00 3.8786640E+00 0 -4.0219956E-02 -4.6223324E-01 1 7.9808874E-04 4.3262283E-01
+ 8 0.41162 1.3539863E+00 4.7881035E+00 0 -3.3904820E-02 -4.3940075E-01 1 5.1413512E-04 4.3260278E-01
+
+
+ k=( 0.444444 0.444444 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153304 -0.031313 0.159281 0.163857 0.258565
+ 0.324559 0.329855 0.487730
+
+
+ k=( 0.333333 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155830 -0.016657 0.134378 0.147109 0.282744
+ 0.327013 0.355408 0.456824
+
+
+ k=( 0.222222 0.444444 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149628 -0.001565 0.095552 0.126821 0.263592
+ 0.363085 0.395626 0.410674
+
+
+ k=( 0.111111 0.444444 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133905 -0.013621 0.094237 0.110431 0.240031
+ 0.284570 0.479206 0.481181
+
+
+ k=( 0.000000 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109068 -0.046499 0.102253 0.107576 0.227986
+ 0.244436 0.544451 0.545242
+
+
+ k=( -0.111111 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085619 -0.069920 0.085711 0.103561 0.233495
+ 0.270543 0.542622 0.551596
+
+
+ k=( 0.222222 0.555556 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107794 -0.042890 0.061507 0.114155 0.246314
+ 0.342976 0.468477 0.471674
+
+
+ k=( 0.333333 0.555556 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128260 -0.032844 0.076649 0.132166 0.268722
+ 0.386817 0.397726 0.434813
+
+
+ k=( 0.555556 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143597 -0.035798 0.125139 0.151833 0.282814
+ 0.327768 0.346511 0.501209
+
+
+ k=( 0.444444 0.333333 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155872 -0.016465 0.132448 0.148907 0.283219
+ 0.327998 0.353704 0.455725
+
+
+ k=( 0.333333 0.333333 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165163 -0.000142 0.121265 0.166936 0.290165
+ 0.336901 0.339223 0.476489
+
+
+ k=( 0.222222 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164652 0.017643 0.096372 0.146811 0.303982
+ 0.336226 0.384307 0.403128
+
+
+ k=( 0.111111 0.333333 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153800 0.012604 0.094934 0.118981 0.273253
+ 0.310785 0.402701 0.466453
+
+
+ k=( 0.000000 0.333333 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132920 -0.016383 0.090584 0.115970 0.245242
+ 0.279220 0.479937 0.483687
+
+
+ k=( -0.111111 0.333333 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104178 -0.048534 0.083689 0.094275 0.265622
+ 0.279948 0.470613 0.535946
+
+
+ k=( -0.222222 0.333333 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.090047 -0.059340 0.061313 0.092588 0.277024
+ 0.343682 0.448992 0.458063
+
+
+ k=( 0.666667 0.333333 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114394 -0.035914 0.057299 0.109567 0.294933
+ 0.369534 0.431839 0.447708
+
+
+ k=( 0.555556 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138159 -0.025735 0.090652 0.132728 0.308899
+ 0.319077 0.402784 0.446667
+
+
+ k=( 0.444444 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149687 -0.001073 0.093735 0.128115 0.264874
+ 0.361770 0.395632 0.409404
+
+
+ k=( 0.333333 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164660 0.017856 0.095568 0.147496 0.304329
+ 0.337063 0.383663 0.401175
+
+
+ k=( 0.222222 0.222222 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169453 0.026818 0.085194 0.166292 0.303672
+ 0.364712 0.374761 0.419036
+
+
+ k=( 0.111111 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163638 0.011799 0.100876 0.146643 0.310860
+ 0.335949 0.378007 0.407297
+
+
+ k=( 0.000000 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147524 -0.009140 0.094878 0.132963 0.270610
+ 0.356032 0.397550 0.412240
+
+
+ k=( -0.111111 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122460 -0.030813 0.069160 0.113210 0.291007
+ 0.346641 0.390262 0.479075
+
+
+ k=( -0.222222 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093447 -0.055042 0.059228 0.085549 0.343692
+ 0.355299 0.374616 0.436190
+
+
+ k=( 0.666667 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097572 -0.048809 0.061505 0.080892 0.346054
+ 0.350023 0.373339 0.440535
+
+
+ k=( 0.555556 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125961 -0.022181 0.070700 0.105865 0.286337
+ 0.351650 0.385243 0.480607
+
+
+ k=( 0.444444 0.111111 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133937 -0.013429 0.092943 0.111486 0.241143
+ 0.283557 0.478301 0.480850
+
+
+ k=( 0.333333 0.111111 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153776 0.012419 0.095175 0.118958 0.273426
+ 0.310508 0.402746 0.466269
+
+
+ k=( 0.222222 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163610 0.011488 0.101788 0.146019 0.310458
+ 0.335188 0.378623 0.409044
+
+
+ k=( 0.111111 0.111111 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163034 -0.008678 0.128750 0.164582 0.292681
+ 0.338545 0.348895 0.472740
+
+
+ k=( 0.000000 0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152493 -0.026503 0.133369 0.154484 0.287807
+ 0.333126 0.355774 0.449977
+
+
+ k=( -0.111111 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133353 -0.037395 0.089758 0.141325 0.310564
+ 0.328694 0.400385 0.440699
+
+
+ k=( -0.222222 0.111111 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108159 -0.047621 0.056372 0.116476 0.300695
+ 0.373489 0.424543 0.444448
+
+
+ k=( 0.666667 0.111111 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083676 -0.066879 0.057400 0.097665 0.282980
+ 0.337823 0.447218 0.458961
+
+
+ k=( 0.555556 0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105975 -0.045322 0.084636 0.091490 0.267515
+ 0.278594 0.465122 0.535429
+
+
+ k=( 0.444444 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108922 -0.046798 0.103213 0.106852 0.228423
+ 0.243902 0.544577 0.545081
+
+
+ k=( 0.333333 0.000000 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132783 -0.016983 0.092047 0.115184 0.244222
+ 0.279964 0.479867 0.485000
+
+
+ k=( 0.222222 0.000000 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147416 -0.009770 0.096540 0.132020 0.269243
+ 0.357113 0.397337 0.413938
+
+
+ k=( 0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152433 -0.026728 0.134651 0.153419 0.287333
+ 0.331556 0.357987 0.451102
+
+
+ k=( 0.000000 0.000000 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148666 -0.042597 0.160037 0.169109 0.262127
+ 0.326396 0.337150 0.491912
+
+
+ k=( -0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137998 -0.048195 0.125638 0.158267 0.287046
+ 0.332357 0.348722 0.505673
+
+
+ k=( 0.222222 0.000000 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122529 -0.045158 0.077890 0.137654 0.274749
+ 0.388962 0.399591 0.428446
+
+
+ k=( 0.333333 0.000000 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102701 -0.051297 0.059849 0.119096 0.252241
+ 0.337252 0.468589 0.474190
+
+
+ k=( 0.555556 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.078499 -0.077387 0.081238 0.108227 0.239488
+ 0.264763 0.538542 0.551390
+
+
+ k=( 0.444444 -0.111111 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084133 -0.071595 0.084935 0.104535 0.234712
+ 0.269311 0.541723 0.551707
+
+
+ k=( 0.333333 -0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103623 -0.049531 0.084186 0.094357 0.265829
+ 0.279562 0.471744 0.536084
+
+
+ k=( 0.222222 -0.111111 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122153 -0.031701 0.069939 0.113204 0.289541
+ 0.347946 0.391330 0.479252
+
+
+ k=( 0.111111 -0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133187 -0.037776 0.089715 0.141714 0.309819
+ 0.329356 0.400189 0.441861
+
+
+ k=( 0.000000 -0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137939 -0.048261 0.124454 0.159631 0.287501
+ 0.333918 0.346249 0.505526
+
+
+ k=( 0.111111 0.111111 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138177 -0.048000 0.130443 0.152800 0.285848
+ 0.330269 0.353432 0.506306
+
+
+ k=( 0.222222 0.111111 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133873 -0.036810 0.095345 0.134717 0.313932
+ 0.321051 0.407396 0.441270
+
+
+ k=( 0.333333 0.111111 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123266 -0.029397 0.072682 0.108543 0.290713
+ 0.347824 0.386342 0.483767
+
+
+ k=( 0.444444 0.111111 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105190 -0.046776 0.084788 0.092200 0.266937
+ 0.278918 0.467473 0.535835
+
+
+ k=( 0.555556 0.222222 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107528 -0.043164 0.060380 0.115251 0.247595
+ 0.341727 0.466874 0.471854
+
+
+ k=( 0.333333 -0.222222 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088853 -0.060855 0.060591 0.093642 0.278242
+ 0.342427 0.448214 0.458723
+
+
+ k=( 0.222222 -0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092379 -0.056581 0.059035 0.086271 0.344291
+ 0.355065 0.375062 0.435334
+
+
+ k=( 0.111111 -0.222222 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107786 -0.048157 0.055872 0.117131 0.302173
+ 0.371744 0.424101 0.444546
+
+
+ k=( 0.000000 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122442 -0.045125 0.076674 0.138723 0.276206
+ 0.388433 0.397611 0.428180
+
+
+ k=( 0.111111 0.222222 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133868 -0.036675 0.093946 0.136085 0.313686
+ 0.322491 0.405696 0.440263
+
+
+ k=( 0.222222 0.222222 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139180 -0.021662 0.074166 0.147326 0.284858
+ 0.388272 0.391042 0.464087
+
+
+ k=( 0.333333 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136475 -0.012592 0.062899 0.127504 0.315573
+ 0.353290 0.384277 0.457774
+
+
+ k=( 0.444444 0.222222 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125428 -0.023463 0.069386 0.108310 0.285790
+ 0.351626 0.387911 0.477857
+
+
+ k=( 0.555556 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128140 -0.032877 0.075254 0.133537 0.270045
+ 0.385910 0.396229 0.434491
+
+
+ k=( 0.333333 0.666667 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114080 -0.036436 0.056682 0.110413 0.296317
+ 0.367898 0.431038 0.448179
+
+
+ k=( 0.222222 0.666667 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096855 -0.049935 0.060960 0.081892 0.344968
+ 0.351734 0.373587 0.439626
+
+
+ k=( 0.111111 0.666667 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082114 -0.068575 0.056651 0.098507 0.284282
+ 0.336604 0.447301 0.458688
+
+
+ k=( 0.000000 0.333333 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102623 -0.051170 0.058659 0.119940 0.253635
+ 0.336070 0.467502 0.473738
+
+
+ k=( 0.111111 0.333333 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123293 -0.029082 0.071156 0.109757 0.291951
+ 0.346521 0.386523 0.482332
+
+
+ k=( 0.222222 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136494 -0.012502 0.062830 0.127475 0.315693
+ 0.352912 0.384590 0.458024
+
+
+ k=( 0.333333 0.333333 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141175 -0.014473 0.068517 0.148188 0.285061
+ 0.382615 0.384119 0.470134
+
+
+ k=( 0.444444 0.333333 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137842 -0.026227 0.087720 0.136407 0.306849
+ 0.323320 0.398943 0.446840
+
+
+ k=( 0.444444 0.555556 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143544 -0.035858 0.123513 0.153693 0.283253
+ 0.328597 0.344741 0.501133
+
+
+ k=( 0.333333 0.555556 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138034 -0.026060 0.090492 0.133209 0.307747
+ 0.320163 0.402650 0.447764
+
+
+ k=( 0.222222 0.555556 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125763 -0.022849 0.071393 0.105782 0.284910
+ 0.353143 0.386181 0.480724
+
+
+ k=( 0.111111 0.555556 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105727 -0.045753 0.084031 0.092326 0.266668
+ 0.279389 0.466242 0.535461
+
+
+ k=( 0.000000 0.555556 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079487 -0.076298 0.080279 0.108966 0.240810
+ 0.263591 0.537576 0.551214
+
+
+ k=( 0.111111 0.444444 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105335 -0.046479 0.084172 0.092613 0.266402
+ 0.279534 0.467418 0.535644
+
+
+ k=( 0.222222 0.444444 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125497 -0.023487 0.070712 0.107020 0.284655
+ 0.353118 0.387521 0.479312
+
+
+ k=( 0.333333 0.444444 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137875 -0.026307 0.089020 0.135044 0.306812
+ 0.322217 0.400696 0.447860
+
+
+ k=( 0.444444 0.444444 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143490 -0.035919 0.122121 0.155298 0.283715
+ 0.329974 0.342413 0.501092
+
+
+ k=( 0.444444 0.444444 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155916 -0.016261 0.130887 0.150302 0.283705
+ 0.329340 0.351632 0.454661
+
+
+ k=( 0.333333 0.444444 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165265 0.000170 0.122421 0.165137 0.289809
+ 0.335648 0.341484 0.475865
+
+
+ k=( 0.222222 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164811 0.018325 0.097287 0.144967 0.304790
+ 0.334385 0.384407 0.404703
+
+
+ k=( 0.111111 0.444444 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154023 0.013855 0.094591 0.118015 0.273624
+ 0.310790 0.401349 0.466681
+
+
+ k=( 0.000000 0.444444 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133223 -0.015328 0.089591 0.116031 0.245456
+ 0.279235 0.479019 0.482438
+
+
+ k=( -0.111111 0.444444 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104574 -0.047828 0.083575 0.093995 0.265883
+ 0.279788 0.469500 0.535921
+
+
+ k=( -0.222222 0.444444 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.089998 -0.059411 0.061344 0.092587 0.277018
+ 0.343660 0.449378 0.457763
+
+
+ k=( 0.666667 0.444444 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114272 -0.036066 0.056766 0.110223 0.294830
+ 0.370461 0.432290 0.446743
+
+
+ k=( 0.555556 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138131 -0.025638 0.089258 0.134151 0.308786
+ 0.320366 0.400930 0.445743
+
+
+ k=( 0.444444 0.333333 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165366 0.000467 0.123775 0.163135 0.289488
+ 0.335396 0.342725 0.475611
+
+
+ k=( 0.333333 0.333333 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179977 0.017473 0.165404 0.170001 0.265748
+ 0.329458 0.334638 0.490727
+
+
+ k=( 0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184151 0.039411 0.149026 0.150864 0.287467
+ 0.330597 0.364842 0.405009
+
+
+ k=( 0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177368 0.049555 0.122901 0.130315 0.258617
+ 0.324877 0.404610 0.417068
+
+
+ k=( 0.000000 0.333333 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159825 0.022385 0.115958 0.121784 0.233452
+ 0.280579 0.469558 0.469754
+
+
+ k=( -0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133023 -0.016639 0.097131 0.110256 0.239459
+ 0.284358 0.480972 0.485813
+
+
+ k=( -0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105529 -0.047384 0.064102 0.113968 0.246087
+ 0.342946 0.472578 0.473815
+
+
+ k=( 0.666667 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113813 -0.036146 0.048680 0.126498 0.260422
+ 0.422317 0.445153 0.458693
+
+
+ k=( 0.555556 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141815 -0.012899 0.070015 0.145304 0.282322
+ 0.384252 0.386860 0.469599
+
+
+ k=( 0.444444 0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164977 0.019199 0.097505 0.143697 0.306089
+ 0.333255 0.383806 0.404388
+
+
+ k=( 0.333333 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184195 0.039791 0.147076 0.152332 0.287859
+ 0.331801 0.363306 0.403733
+
+
+ k=( 0.222222 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192907 0.061187 0.130087 0.182504 0.301648
+ 0.331798 0.343405 0.428929
+
+
+ k=( 0.111111 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190447 0.068420 0.120673 0.162130 0.293305
+ 0.343510 0.367184 0.388872
+
+
+ k=( 0.000000 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176869 0.044997 0.121095 0.136645 0.261633
+ 0.321061 0.406655 0.419187
+
+
+ k=( -0.111111 0.222222 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153137 0.009221 0.094895 0.122613 0.272147
+ 0.310637 0.406575 0.466385
+
+
+ k=( -0.222222 0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123482 -0.029117 0.073777 0.107932 0.284129
+ 0.353713 0.389910 0.482791
+
+
+ k=( 0.666667 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112115 -0.040983 0.059623 0.110123 0.294589
+ 0.374896 0.427886 0.446654
+
+
+ k=( 0.555556 0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137483 -0.009280 0.062807 0.124902 0.312860
+ 0.354237 0.384550 0.458696
+
+
+ k=( 0.444444 0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154221 0.014917 0.094648 0.116861 0.274193
+ 0.310523 0.400034 0.466790
+
+
+ k=( 0.333333 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177412 0.050131 0.120931 0.131605 0.259400
+ 0.324327 0.404254 0.416148
+
+
+ k=( 0.222222 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190442 0.068282 0.120800 0.162201 0.293348
+ 0.343580 0.366973 0.388679
+
+
+ k=( 0.111111 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192350 0.054781 0.136616 0.180942 0.304754
+ 0.338617 0.343292 0.424752
+
+
+ k=( 0.000000 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183045 0.031736 0.148575 0.157964 0.292611
+ 0.335448 0.365874 0.398106
+
+
+ k=( -0.111111 0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163153 0.010018 0.097823 0.152253 0.307957
+ 0.341550 0.378009 0.402912
+
+
+ k=( -0.222222 0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134978 -0.017003 0.062451 0.131447 0.319231
+ 0.351874 0.384153 0.457541
+
+
+ k=( -0.333333 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110423 -0.043549 0.056486 0.114222 0.301340
+ 0.366947 0.425515 0.447122
+
+
+ k=( 0.555556 0.111111 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124683 -0.025435 0.070228 0.108217 0.291115
+ 0.347226 0.384746 0.481629
+
+
+ k=( 0.444444 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133388 -0.014891 0.090075 0.115303 0.244640
+ 0.280016 0.477975 0.482572
+
+
+ k=( 0.333333 0.000000 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159800 0.022157 0.117015 0.121018 0.233594
+ 0.280328 0.469399 0.469752
+
+
+ k=( 0.222222 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176801 0.044128 0.122991 0.135846 0.261007
+ 0.321224 0.406687 0.420366
+
+
+ k=( 0.111111 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182990 0.031305 0.149431 0.157727 0.292255
+ 0.333779 0.367718 0.399360
+
+
+ k=( 0.000000 0.000000 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178138 0.008581 0.166605 0.175708 0.269615
+ 0.331299 0.341710 0.491524
+
+
+ k=( -0.111111 0.000000 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162706 -0.009565 0.124799 0.170453 0.293503
+ 0.337824 0.346786 0.472816
+
+
+ k=( -0.222222 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138159 -0.023847 0.071662 0.151735 0.288521
+ 0.384191 0.389036 0.464678
+
+
+ k=( -0.333333 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109319 -0.044140 0.046697 0.132208 0.266707
+ 0.415415 0.438899 0.463353
+
+
+ k=( 0.555556 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104503 -0.047983 0.058104 0.119228 0.252394
+ 0.337195 0.465604 0.473184
+
+
+ k=( 0.444444 -0.111111 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104423 -0.048130 0.084071 0.093700 0.266381
+ 0.279209 0.469560 0.536116
+
+
+ k=( 0.333333 -0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132752 -0.017479 0.096809 0.111253 0.240366
+ 0.283309 0.481152 0.486551
+
+
+ k=( 0.222222 -0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152887 0.007912 0.095362 0.123537 0.271969
+ 0.310350 0.407893 0.466300
+
+
+ k=( 0.111111 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162959 0.009076 0.097888 0.153325 0.306869
+ 0.342375 0.378590 0.403276
+
+
+ k=( 0.000000 -0.111111 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162593 -0.009890 0.123841 0.172041 0.293865
+ 0.337982 0.345630 0.473855
+
+
+ k=( -0.111111 -0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152270 -0.027329 0.140445 0.148093 0.286012
+ 0.328655 0.362705 0.454667
+
+
+ k=( -0.222222 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133409 -0.037839 0.094784 0.136234 0.310362
+ 0.324310 0.406590 0.445182
+
+
+ k=( -0.333333 -0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108608 -0.047233 0.058468 0.114120 0.301096
+ 0.370220 0.422478 0.447614
+
+
+ k=( 0.555556 -0.111111 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083419 -0.067195 0.057472 0.097670 0.282961
+ 0.337773 0.447999 0.458405
+
+
+ k=( 0.444444 -0.222222 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088709 -0.061058 0.060671 0.093640 0.278226
+ 0.342370 0.449141 0.458022
+
+
+ k=( 0.333333 -0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104387 -0.049280 0.063839 0.114998 0.247292
+ 0.341716 0.472412 0.474577
+
+
+ k=( 0.222222 -0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122697 -0.030998 0.073557 0.109400 0.285113
+ 0.352521 0.391020 0.482488
+
+
+ k=( 0.111111 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134434 -0.018619 0.062575 0.132573 0.320776
+ 0.351348 0.383874 0.457154
+
+
+ k=( 0.000000 -0.222222 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137808 -0.024629 0.071044 0.152956 0.290000
+ 0.382919 0.388073 0.465328
+
+
+ k=( -0.111111 -0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133238 -0.038084 0.093371 0.137961 0.309615
+ 0.326171 0.404706 0.445324
+
+
+ k=( -0.222222 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122848 -0.045151 0.082058 0.133656 0.270992
+ 0.390990 0.403912 0.430070
+
+
+ k=( 0.333333 0.222222 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109691 -0.045688 0.060466 0.111595 0.297216
+ 0.374769 0.423375 0.448069
+
+
+ k=( 0.444444 0.222222 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095854 -0.051548 0.060905 0.082643 0.346719
+ 0.350117 0.374210 0.438959
+
+
+ k=( 0.444444 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113822 -0.036771 0.055667 0.111700 0.296077
+ 0.369733 0.431870 0.446544
+
+
+ k=( 0.333333 0.666667 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112938 -0.037809 0.048339 0.127684 0.261699
+ 0.420632 0.443782 0.459512
+
+
+ k=( 0.222222 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110848 -0.043368 0.059422 0.111539 0.295794
+ 0.375728 0.426150 0.446171
+
+
+ k=( 0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109093 -0.045955 0.056412 0.115440 0.302644
+ 0.367664 0.424080 0.446340
+
+
+ k=( 0.000000 -0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108350 -0.045755 0.046383 0.133138 0.268120
+ 0.414033 0.437524 0.465271
+
+
+ k=( -0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108150 -0.047817 0.057387 0.115383 0.302531
+ 0.369321 0.422561 0.446565
+
+
+ k=( 0.222222 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109605 -0.045737 0.059871 0.112219 0.297162
+ 0.375631 0.423859 0.446933
+
+
+ k=( 0.333333 0.333333 0.666667): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112041 -0.039486 0.048065 0.128750 0.263077
+ 0.418845 0.442312 0.460862
+
+
+ k=( 0.444444 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113505 -0.037300 0.055141 0.112443 0.297551
+ 0.367993 0.430928 0.447235
+
+
+ k=( 0.444444 0.555556 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137972 -0.025883 0.087803 0.135989 0.307720
+ 0.322506 0.399045 0.445819
+
+
+ k=( 0.333333 0.555556 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141497 -0.013673 0.069207 0.146813 0.283628
+ 0.383186 0.385787 0.469651
+
+
+ k=( 0.222222 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137001 -0.010843 0.062737 0.126236 0.314217
+ 0.353517 0.384688 0.458469
+
+
+ k=( 0.111111 0.555556 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124009 -0.027096 0.069921 0.109611 0.292145
+ 0.346199 0.385742 0.481263
+
+
+ k=( 0.000000 0.555556 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103552 -0.049483 0.057784 0.120007 0.253712
+ 0.336033 0.465973 0.473290
+
+
+ k=( -0.111111 0.555556 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.081994 -0.068717 0.056678 0.098510 0.284275
+ 0.336586 0.447587 0.458486
+
+
+ k=( 0.222222 0.444444 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095996 -0.051294 0.060699 0.082712 0.345444
+ 0.351645 0.374026 0.438811
+
+
+ k=( 0.333333 0.444444 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113641 -0.037116 0.055625 0.111809 0.297691
+ 0.367082 0.430551 0.447902
+
+
+ k=( 0.555556 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128029 -0.032893 0.073953 0.134766 0.271470
+ 0.385152 0.394421 0.434286
+
+
+ k=( 0.444444 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149755 -0.000526 0.092006 0.129239 0.266235
+ 0.360322 0.396068 0.407800
+
+
+ k=( 0.333333 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164831 0.018790 0.095592 0.146361 0.305515
+ 0.336009 0.383064 0.400916
+
+
+ k=( 0.222222 0.444444 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169726 0.028562 0.084892 0.164743 0.302264
+ 0.366301 0.374083 0.419581
+
+
+ k=( 0.111111 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164029 0.013917 0.099850 0.145706 0.310641
+ 0.335146 0.378544 0.405917
+
+
+ k=( 0.000000 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148061 -0.006945 0.092877 0.133172 0.270717
+ 0.355998 0.397185 0.410312
+
+
+ k=( -0.111111 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123185 -0.028865 0.067996 0.113059 0.291161
+ 0.346325 0.389526 0.477947
+
+
+ k=( -0.222222 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094331 -0.053754 0.059518 0.084819 0.343362
+ 0.355063 0.374313 0.437148
+
+
+ k=( 0.666667 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097495 -0.048954 0.061643 0.080838 0.347672
+ 0.348269 0.373431 0.440630
+
+
+ k=( 0.555556 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125911 -0.022089 0.069295 0.107160 0.287569
+ 0.350062 0.385645 0.479171
+
+
+ k=( 0.444444 0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164989 0.019453 0.096607 0.144414 0.306468
+ 0.334041 0.383115 0.402545
+
+
+ k=( 0.333333 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184242 0.040204 0.145687 0.153184 0.288243
+ 0.333283 0.361497 0.402491
+
+
+ k=( 0.222222 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192989 0.061902 0.130806 0.180516 0.301359
+ 0.333578 0.342411 0.428538
+
+
+ k=( 0.111111 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190569 0.070158 0.120199 0.160496 0.293724
+ 0.343014 0.366521 0.389153
+
+
+ k=( 0.000000 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177038 0.046809 0.118996 0.136764 0.261840
+ 0.321383 0.405888 0.417634
+
+
+ k=( -0.111111 0.333333 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153363 0.010404 0.094519 0.121763 0.272489
+ 0.310645 0.405278 0.466372
+
+
+ k=( -0.222222 0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123754 -0.028523 0.074523 0.106697 0.284353
+ 0.353710 0.388645 0.484155
+
+
+ k=( 0.666667 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112207 -0.040912 0.060227 0.109470 0.294647
+ 0.373984 0.427379 0.447910
+
+
+ k=( 0.555556 0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137472 -0.009336 0.062852 0.124918 0.312801
+ 0.354458 0.384350 0.458559
+
+
+ k=( 0.444444 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169996 0.030278 0.084721 0.163046 0.301037
+ 0.367724 0.373524 0.420088
+
+
+ k=( 0.333333 0.222222 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.193070 0.062568 0.131767 0.178322 0.301155
+ 0.335895 0.340829 0.428261
+
+
+ k=( 0.222222 0.222222 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205892 0.086438 0.176975 0.181724 0.278997
+ 0.328012 0.332491 0.438848
+
+
+ k=( 0.111111 0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207431 0.107981 0.160498 0.168085 0.285351
+ 0.332371 0.359291 0.385689
+
+
+ k=( 0.000000 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197547 0.094389 0.142215 0.149360 0.254345
+ 0.336364 0.397143 0.398099
+
+
+ k=( -0.111111 0.222222 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176871 0.044429 0.128840 0.130112 0.257924
+ 0.323669 0.407099 0.421671
+
+
+ k=( -0.222222 0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148090 -0.008011 0.101560 0.126236 0.263189
+ 0.362253 0.397628 0.416505
+
+
+ k=( -0.333333 0.222222 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125327 -0.040056 0.081558 0.131521 0.268425
+ 0.389900 0.403405 0.432826
+
+
+ k=( 0.555556 0.222222 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140664 -0.017258 0.073502 0.144807 0.282193
+ 0.386900 0.391636 0.466410
+
+
+ k=( 0.444444 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164387 0.015723 0.099870 0.143977 0.310237
+ 0.333437 0.379694 0.406267
+
+
+ k=( 0.333333 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190684 0.071743 0.120059 0.158719 0.294255
+ 0.342501 0.365706 0.389292
+
+
+ k=( 0.222222 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207454 0.108591 0.161551 0.166231 0.285644
+ 0.333142 0.358160 0.385000
+
+
+ k=( 0.111111 0.111111 0.222222): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213065 0.121759 0.157124 0.195680 0.312754
+ 0.317112 0.322953 0.399120
+
+
+ k=( 0.000000 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207158 0.100914 0.165571 0.170613 0.287342
+ 0.334432 0.358951 0.384541
+
+
+ k=( -0.111111 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190083 0.064009 0.120824 0.167606 0.291962
+ 0.343807 0.370057 0.388789
+
+
+ k=( -0.222222 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163504 0.011424 0.098788 0.150305 0.303935
+ 0.338454 0.382757 0.408147
+
+
+ k=( -0.333333 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135139 -0.033547 0.092155 0.136518 0.307359
+ 0.324821 0.403983 0.447913
+
+
+ k=( 0.555556 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135852 -0.031857 0.092933 0.134130 0.312506
+ 0.320100 0.404964 0.441936
+
+
+ k=( 0.444444 0.000000 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148484 -0.005392 0.092542 0.132425 0.269469
+ 0.357140 0.396440 0.410154
+
+
+ k=( 0.333333 0.000000 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177138 0.047708 0.118869 0.136040 0.261431
+ 0.321894 0.405076 0.417332
+
+
+ k=( 0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197540 0.094016 0.143532 0.148508 0.254421
+ 0.336140 0.397207 0.397850
+
+
+ k=( 0.111111 0.000000 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207129 0.100155 0.165139 0.172145 0.287103
+ 0.333533 0.359971 0.384973
+
+
+ k=( 0.000000 0.000000 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205274 0.077718 0.179157 0.188576 0.283544
+ 0.328401 0.336830 0.435060
+
+
+ k=( -0.111111 0.000000 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192098 0.052960 0.133745 0.187419 0.305109
+ 0.332331 0.347741 0.425524
+
+
+ k=( -0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168626 0.022124 0.085399 0.171300 0.306942
+ 0.361205 0.376630 0.417527
+
+
+ k=( -0.333333 0.000000 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139007 -0.021001 0.069489 0.152100 0.288594
+ 0.381200 0.386863 0.467485
+
+
+ k=( 0.555556 0.000000 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124777 -0.040111 0.074695 0.138115 0.274930
+ 0.386067 0.395831 0.430765
+
+
+ k=( 0.444444 -0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123591 -0.027845 0.067675 0.112862 0.289840
+ 0.347350 0.389863 0.476964
+
+
+ k=( 0.333333 -0.111111 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153339 0.010228 0.094729 0.121765 0.272655
+ 0.310376 0.405326 0.466181
+
+
+ k=( 0.222222 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176746 0.043245 0.128800 0.131412 0.258488
+ 0.322776 0.407541 0.422272
+
+
+ k=( 0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189953 0.062374 0.121364 0.169128 0.291664
+ 0.343810 0.370928 0.388669
+
+
+ k=( 0.000000 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192010 0.052269 0.133213 0.189207 0.305448
+ 0.330620 0.348694 0.425941
+
+
+ k=( -0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182837 0.030193 0.151178 0.157543 0.291150
+ 0.330112 0.371966 0.403282
+
+
+ k=( -0.222222 -0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163063 0.008987 0.100927 0.149977 0.306618
+ 0.337998 0.380619 0.410258
+
+
+ k=( -0.333333 -0.111111 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134946 -0.017139 0.062550 0.131497 0.318989
+ 0.352522 0.383681 0.457090
+
+
+ k=( -0.444444 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109891 -0.044149 0.054552 0.116608 0.300777
+ 0.370353 0.427424 0.444616
+
+
+ k=( 0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094173 -0.054022 0.059702 0.084770 0.343887
+ 0.354240 0.374548 0.437287
+
+
+ k=( 0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123248 -0.029831 0.075050 0.106957 0.285576
+ 0.352489 0.388531 0.485108
+
+
+ k=( 0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147618 -0.009702 0.101740 0.127333 0.264352
+ 0.360911 0.398074 0.417152
+
+
+ k=( 0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163118 0.009547 0.099071 0.151819 0.304542
+ 0.339855 0.381609 0.407834
+
+
+ k=( 0.000000 -0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168341 0.020483 0.085733 0.172696 0.308415
+ 0.359650 0.377514 0.416926
+
+
+ k=( -0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162898 0.008355 0.100113 0.151638 0.305922
+ 0.339598 0.380563 0.408893
+
+
+ k=( -0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147146 -0.011351 0.102024 0.128236 0.265604
+ 0.359555 0.398712 0.417586
+
+
+ k=( -0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122468 -0.031681 0.074814 0.108388 0.286644
+ 0.351250 0.389651 0.484791
+
+
+ k=( -0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093175 -0.055487 0.059512 0.085479 0.344591
+ 0.353911 0.375008 0.436406
+
+
+ k=( 0.444444 0.666667 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096640 -0.050331 0.061306 0.081767 0.347226
+ 0.349089 0.373859 0.439871
+
+
+ k=( 0.333333 0.666667 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111027 -0.043247 0.060620 0.110265 0.295906
+ 0.373951 0.425159 0.448569
+
+
+ k=( -0.222222 0.333333 -0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124116 -0.042588 0.081769 0.132665 0.269656
+ 0.390319 0.403789 0.431484
+
+
+ k=( 0.111111 -0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134120 -0.035935 0.092070 0.138122 0.308068
+ 0.326439 0.403395 0.446712
+
+
+ k=( 0.000000 -0.333333 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138241 -0.023213 0.069974 0.153142 0.290035
+ 0.381385 0.386994 0.466857
+
+
+ k=( -0.111111 -0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134422 -0.018669 0.062611 0.132592 0.320674
+ 0.351601 0.383701 0.456978
+
+
+ k=( -0.222222 -0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122189 -0.032255 0.074066 0.109598 0.286405
+ 0.351279 0.390874 0.483538
+
+
+ k=( -0.333333 -0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103214 -0.051170 0.063612 0.115910 0.248584
+ 0.340450 0.473285 0.474309
+
+
+ k=( -0.444444 -0.333333 0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087444 -0.062614 0.059998 0.094595 0.279518
+ 0.341059 0.448502 0.458564
+
+
+ k=( 0.444444 0.555556 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125643 -0.022733 0.068661 0.108367 0.287275
+ 0.350067 0.386969 0.477834
+
+
+ k=( 0.333333 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136971 -0.010990 0.062852 0.126281 0.314044
+ 0.354113 0.384170 0.458088
+
+
+ k=( 0.222222 0.555556 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139932 -0.019457 0.073794 0.146138 0.283461
+ 0.387327 0.391619 0.465144
+
+
+ k=( 0.111111 0.555556 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134875 -0.034189 0.092716 0.135839 0.312780
+ 0.322170 0.404446 0.440665
+
+
+ k=( 0.000000 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123598 -0.042577 0.075086 0.138958 0.276295
+ 0.386904 0.395722 0.429450
+
+
+ k=( 0.111111 0.444444 -0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108697 -0.046374 0.054956 0.117199 0.302221
+ 0.370148 0.425558 0.444560
+
+
+ k=( 0.222222 0.444444 -0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092269 -0.056755 0.059138 0.086248 0.344636
+ 0.354532 0.375216 0.435412
+
+
+ k=( 0.333333 0.444444 -0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087545 -0.062476 0.059949 0.094595 0.279529
+ 0.341093 0.447969 0.458957
+
+
+ k=( 0.555556 0.555556 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107297 -0.043363 0.059288 0.116230 0.248964
+ 0.340422 0.465681 0.471665
+
+
+ k=( 0.444444 0.444444 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133989 -0.013148 0.091669 0.112415 0.242298
+ 0.282538 0.478335 0.479587
+
+
+ k=( 0.333333 0.444444 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153985 0.013552 0.095000 0.117963 0.273910
+ 0.310340 0.401418 0.466393
+
+
+ k=( 0.222222 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163977 0.013294 0.101727 0.144399 0.309828
+ 0.333651 0.379800 0.409415
+
+
+ k=( 0.111111 0.444444 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163580 -0.006679 0.128452 0.163315 0.291713
+ 0.336902 0.349293 0.472848
+
+
+ k=( 0.000000 0.444444 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153257 -0.024269 0.131515 0.154947 0.287227
+ 0.333221 0.353578 0.450143
+
+
+ k=( -0.111111 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134368 -0.034907 0.088531 0.141117 0.309734
+ 0.328276 0.399139 0.441055
+
+
+ k=( -0.222222 0.444444 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109417 -0.045309 0.055921 0.115911 0.299217
+ 0.373692 0.426697 0.444030
+
+
+ k=( 0.666667 0.444444 0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085038 -0.065360 0.058115 0.096840 0.281630
+ 0.339096 0.447570 0.458833
+
+
+ k=( 0.555556 0.444444 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105891 -0.045498 0.085084 0.091165 0.267898
+ 0.278164 0.465152 0.535541
+
+
+ k=( 0.444444 0.333333 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154207 0.014800 0.094812 0.116833 0.274304
+ 0.310352 0.400059 0.466684
+
+
+ k=( 0.333333 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177460 0.050821 0.119060 0.132651 0.260185
+ 0.323802 0.404212 0.414943
+
+
+ k=( 0.222222 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190560 0.069924 0.120421 0.160603 0.293797
+ 0.343134 0.366168 0.388848
+
+
+ k=( 0.111111 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192546 0.056687 0.136127 0.179316 0.303729
+ 0.338613 0.342799 0.425270
+
+
+ k=( 0.000000 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183331 0.033741 0.146451 0.158183 0.291872
+ 0.336151 0.363775 0.397998
+
+
+ k=( -0.111111 0.333333 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163548 0.012124 0.096703 0.151454 0.307602
+ 0.340961 0.378516 0.401395
+
+
+ k=( -0.222222 0.333333 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135498 -0.015418 0.062322 0.130367 0.317497
+ 0.352815 0.384134 0.457767
+
+
+ k=( -0.333333 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110862 -0.042948 0.057529 0.112961 0.299853
+ 0.367863 0.425643 0.447976
+
+
+ k=( 0.555556 0.333333 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124678 -0.025704 0.071749 0.106976 0.289820
+ 0.348708 0.384458 0.483058
+
+
+ k=( 0.444444 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164364 0.015410 0.100841 0.143288 0.309825
+ 0.332703 0.380336 0.408016
+
+
+ k=( 0.333333 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190681 0.071650 0.120150 0.158756 0.294284
+ 0.342550 0.365568 0.389179
+
+
+ k=( 0.222222 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207478 0.109332 0.162534 0.164291 0.285909
+ 0.334072 0.356933 0.384343
+
+
+ k=( 0.111111 0.222222 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213119 0.123780 0.156538 0.193618 0.312063
+ 0.318916 0.321845 0.398975
+
+
+ k=( 0.000000 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207244 0.103137 0.163558 0.170023 0.287184
+ 0.335014 0.357753 0.384116
+
+
+ k=( -0.111111 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190206 0.065620 0.120259 0.166208 0.292290
+ 0.343693 0.369117 0.388822
+
+
+ k=( -0.222222 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163668 0.012084 0.099570 0.148647 0.304591
+ 0.336828 0.382875 0.409555
+
+
+ k=( -0.333333 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135303 -0.033301 0.093582 0.134768 0.308035
+ 0.323003 0.405936 0.447776
+
+
+ k=( 0.555556 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135864 -0.031986 0.094388 0.132703 0.312933
+ 0.318467 0.406804 0.442835
+
+
+ k=( 0.444444 0.111111 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164117 -0.004679 0.128337 0.161801 0.290845
+ 0.335918 0.349005 0.473601
+
+
+ k=( 0.333333 0.111111 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192739 0.058597 0.135826 0.177452 0.302864
+ 0.339494 0.341337 0.425836
+
+
+ k=( 0.222222 0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213172 0.125751 0.156321 0.191218 0.312112
+ 0.320034 0.320737 0.398783
+
+
+ k=( 0.111111 0.111111 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222706 0.162971 0.191006 0.196199 0.293729
+ 0.311766 0.315354 0.365288
+
+
+ k=( 0.000000 0.111111 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220668 0.163550 0.176735 0.187240 0.283093
+ 0.331944 0.335706 0.356918
+
+
+ k=( -0.111111 0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207174 0.101544 0.159958 0.176446 0.285378
+ 0.330970 0.362763 0.386965
+
+
+ k=( -0.222222 0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183316 0.033416 0.148873 0.157012 0.288977
+ 0.328862 0.371052 0.405565
+
+
+ k=( -0.333333 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153696 -0.023259 0.140126 0.145880 0.283950
+ 0.326652 0.361983 0.457077
+
+
+ k=( 0.555556 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140559 -0.042926 0.130187 0.150405 0.283936
+ 0.327989 0.353062 0.504327
+
+
+ k=( 0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153943 -0.022265 0.130979 0.154265 0.286243
+ 0.331678 0.353670 0.451346
+
+
+ k=( 0.333333 0.000000 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183559 0.035319 0.145562 0.157745 0.290866
+ 0.335081 0.363593 0.399112
+
+
+ k=( 0.222222 0.000000 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207302 0.104576 0.162278 0.169796 0.286841
+ 0.334635 0.357625 0.384123
+
+
+ k=( 0.111111 0.000000 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220667 0.162462 0.178759 0.186410 0.283052
+ 0.332565 0.334968 0.356860
+
+
+ k=( 0.000000 0.000000 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222573 0.152047 0.194820 0.205371 0.299383
+ 0.308596 0.314647 0.362727
+
+
+ k=( -0.111111 0.000000 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212902 0.117039 0.156838 0.202925 0.309980
+ 0.317407 0.325236 0.399477
+
+
+ k=( -0.222222 0.000000 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192324 0.055411 0.131265 0.188113 0.303746
+ 0.329539 0.347891 0.427238
+
+
+ k=( -0.333333 0.000000 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163586 -0.006173 0.121887 0.171466 0.292360
+ 0.335035 0.345037 0.474824
+
+
+ k=( -0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140275 -0.043239 0.122396 0.159308 0.286047
+ 0.331785 0.344733 0.503662
+
+
+ k=( 0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135187 -0.032818 0.087299 0.141242 0.308378
+ 0.328362 0.397766 0.442407
+
+
+ k=( 0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163749 0.013273 0.095701 0.151677 0.306256
+ 0.341214 0.379609 0.400116
+
+
+ k=( 0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190201 0.065494 0.120369 0.166286 0.292329
+ 0.343748 0.368928 0.388623
+
+
+ k=( 0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207111 0.099953 0.161253 0.176961 0.285771
+ 0.331199 0.362798 0.386703
+
+
+ k=( 0.000000 -0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212846 0.115298 0.157444 0.204773 0.310038
+ 0.316424 0.326184 0.399500
+
+
+ k=( -0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207049 0.098456 0.162625 0.177256 0.286187
+ 0.331504 0.362806 0.386473
+
+
+ k=( -0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190074 0.063819 0.120985 0.167738 0.292019
+ 0.343889 0.369766 0.388464
+
+
+ k=( -0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163562 0.012301 0.095830 0.152707 0.305198
+ 0.342090 0.380180 0.400413
+
+
+ k=( -0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135034 -0.033193 0.087278 0.141614 0.307688
+ 0.328987 0.397635 0.443462
+
+
+ k=( -0.444444 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110240 -0.043617 0.055016 0.115973 0.299252
+ 0.372151 0.428141 0.444165
+
+
+ k=( -0.333333 0.222222 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135479 -0.015505 0.062387 0.130398 0.317363
+ 0.353207 0.383829 0.457498
+
+
+ k=( -0.222222 0.222222 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163447 0.010838 0.100668 0.148500 0.305890
+ 0.336630 0.381784 0.410609
+
+
+ k=( -0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183076 0.031787 0.149776 0.157572 0.290021
+ 0.329413 0.371596 0.404424
+
+
+ k=( 0.000000 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192124 0.053471 0.131999 0.189569 0.304734
+ 0.329203 0.348799 0.426825
+
+
+ k=( 0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189950 0.062306 0.121419 0.169180 0.291684
+ 0.343839 0.370823 0.388545
+
+
+ k=( 0.222222 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176626 0.042141 0.129282 0.132071 0.259059
+ 0.321941 0.408175 0.422701
+
+
+ k=( -0.333333 -0.222222 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153099 0.008947 0.095213 0.122627 0.272406
+ 0.310213 0.406655 0.466071
+
+
+ k=( -0.444444 -0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123311 -0.028706 0.068452 0.112853 0.288336
+ 0.348790 0.390885 0.477018
+
+
+ k=( 0.555556 0.333333 -0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084904 -0.065530 0.058161 0.096842 0.281619
+ 0.339064 0.448076 0.458467
+
+
+ k=( -0.333333 0.333333 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109987 -0.044773 0.058537 0.112915 0.299724
+ 0.369475 0.424113 0.448261
+
+
+ k=( -0.222222 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134454 -0.035445 0.094911 0.134643 0.309478
+ 0.322772 0.407233 0.446431
+
+
+ k=( -0.111111 0.333333 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152990 -0.025297 0.139937 0.147374 0.284939
+ 0.327529 0.362473 0.455897
+
+
+ k=( 0.000000 0.333333 -0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163037 -0.008201 0.122397 0.172564 0.293264
+ 0.336234 0.345110 0.474861
+
+
+ k=( 0.111111 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163168 0.010210 0.096898 0.153557 0.305459
+ 0.342662 0.379656 0.402065
+
+
+ k=( 0.222222 0.333333 -0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152873 0.007812 0.095475 0.123546 0.272064
+ 0.310194 0.407924 0.466179
+
+
+ k=( 0.333333 0.333333 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132498 -0.018242 0.096523 0.112115 0.241307
+ 0.282274 0.481712 0.486936
+
+
+ k=( 0.444444 0.333333 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103929 -0.049019 0.084474 0.093809 0.266408
+ 0.279033 0.470714 0.536259
+
+
+ k=( 0.444444 0.555556 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105498 -0.046226 0.085085 0.091598 0.267591
+ 0.278338 0.466326 0.535764
+
+
+ k=( 0.333333 0.555556 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123978 -0.027680 0.072969 0.107156 0.289614
+ 0.348980 0.385276 0.484128
+
+
+ k=( 0.222222 0.555556 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134892 -0.034452 0.095566 0.133048 0.313360
+ 0.319189 0.407990 0.442567
+
+
+ k=( 0.111111 0.555556 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139395 -0.045443 0.130186 0.151767 0.284848
+ 0.328954 0.353427 0.505300
+
+
+ k=( 0.000000 0.444444 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139105 -0.045763 0.122839 0.160171 0.286971
+ 0.333666 0.344217 0.504544
+
+
+ k=( 0.111111 0.444444 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134050 -0.035661 0.088468 0.141879 0.308312
+ 0.329550 0.398816 0.443269
+
+
+ k=( 0.222222 0.444444 -0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122599 -0.030614 0.069552 0.113043 0.288191
+ 0.349070 0.391613 0.478177
+
+
+ k=( 0.333333 0.444444 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103527 -0.049715 0.084475 0.094187 0.266123
+ 0.279220 0.471783 0.536201
+
+
+ k=( 0.444444 0.444444 -0.111111): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082600 -0.073262 0.084176 0.105399 0.236009
+ 0.268042 0.540715 0.551799
+
+
+ k=( 0.444444 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108835 -0.046978 0.104064 0.106143 0.228699
+ 0.243568 0.544737 0.544899
+
+
+ k=( 0.333333 0.444444 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132972 -0.016457 0.092432 0.114478 0.243333
+ 0.280840 0.478898 0.485030
+
+
+ k=( 0.222222 0.444444 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147857 -0.008204 0.096175 0.131315 0.267939
+ 0.358372 0.396511 0.413785
+
+
+ k=( 0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153141 -0.024716 0.133982 0.152913 0.286266
+ 0.330044 0.358088 0.452346
+
+
+ k=( 0.000000 0.444444 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149659 -0.040291 0.158523 0.169578 0.261315
+ 0.324284 0.337379 0.490988
+
+
+ k=( -0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139220 -0.045633 0.125152 0.157497 0.286041
+ 0.330555 0.349180 0.504747
+
+
+ k=( 0.222222 0.555556 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123778 -0.042635 0.077496 0.136840 0.273332
+ 0.388035 0.399745 0.429868
+
+
+ k=( 0.333333 0.555556 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103755 -0.049647 0.060108 0.118334 0.250882
+ 0.338479 0.467987 0.474261
+
+
+ k=( 0.555556 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079731 -0.076194 0.082107 0.107504 0.238127
+ 0.265996 0.539598 0.551475
+
+
+ k=( 0.444444 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133274 -0.015419 0.091453 0.114536 0.243538
+ 0.280876 0.477937 0.483839
+
+
+ k=( 0.333333 0.333333 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159785 0.022021 0.117936 0.120271 0.233680
+ 0.280177 0.469364 0.469688
+
+
+ k=( 0.222222 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176906 0.045067 0.122719 0.135219 0.260526
+ 0.321837 0.405834 0.420109
+
+
+ k=( 0.111111 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183223 0.032867 0.148126 0.157742 0.291151
+ 0.332767 0.367566 0.400483
+
+
+ k=( 0.000000 0.333333 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178515 0.010349 0.164995 0.176088 0.268732
+ 0.329243 0.341948 0.491034
+
+
+ k=( -0.111111 0.333333 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163260 -0.007548 0.124276 0.169424 0.292516
+ 0.335990 0.347370 0.472801
+
+
+ k=( -0.222222 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138932 -0.021631 0.071173 0.150718 0.287022
+ 0.383638 0.389274 0.465423
+
+
+ k=( -0.333333 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110272 -0.042491 0.046955 0.131296 0.265248
+ 0.417030 0.440379 0.461385
+
+
+ k=( 0.555556 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104627 -0.048022 0.059237 0.118399 0.250958
+ 0.338459 0.466554 0.473681
+
+
+ k=( 0.444444 0.222222 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148388 -0.006022 0.094180 0.131511 0.268057
+ 0.358438 0.395975 0.411928
+
+
+ k=( 0.333333 0.222222 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177074 0.046838 0.120707 0.135280 0.260743
+ 0.322186 0.404987 0.418629
+
+
+ k=( 0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197536 0.093796 0.144618 0.147697 0.254466
+ 0.336006 0.397359 0.397586
+
+
+ k=( 0.111111 0.222222 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207187 0.101558 0.163533 0.172270 0.286715
+ 0.333134 0.359909 0.385050
+
+
+ k=( 0.000000 0.222222 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205399 0.079428 0.177309 0.188772 0.282494
+ 0.326934 0.337380 0.435813
+
+
+ k=( -0.111111 0.222222 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192297 0.054887 0.133001 0.186031 0.304020
+ 0.332455 0.347115 0.425945
+
+
+ k=( -0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168909 0.023824 0.084999 0.169929 0.305392
+ 0.362879 0.375744 0.418133
+
+
+ k=( -0.333333 0.222222 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139348 -0.020200 0.070068 0.150897 0.287060
+ 0.382213 0.388148 0.466709
+
+
+ k=( 0.555556 0.222222 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124870 -0.040136 0.075890 0.137066 0.273425
+ 0.386662 0.397875 0.430923
+
+
+ k=( 0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153888 -0.022488 0.132179 0.153280 0.285756
+ 0.330073 0.355965 0.452425
+
+
+ k=( 0.333333 0.111111 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183506 0.034875 0.146425 0.157499 0.290502
+ 0.333365 0.365541 0.400343
+
+
+ k=( 0.222222 0.111111 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207274 0.103753 0.162491 0.170709 0.286609
+ 0.333650 0.358764 0.384626
+
+
+ k=( 0.111111 0.111111 0.000000): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220666 0.161901 0.180091 0.185705 0.283027
+ 0.333338 0.334124 0.356824
+
+
+ k=( 0.000000 0.111111 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222599 0.154087 0.192557 0.205284 0.297978
+ 0.308226 0.315985 0.363237
+
+
+ k=( -0.111111 0.111111 0.000000): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212957 0.118934 0.156026 0.201176 0.309612
+ 0.318870 0.324095 0.399435
+
+
+ k=( -0.222222 0.111111 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192410 0.056138 0.131736 0.186363 0.303373
+ 0.331096 0.347141 0.426773
+
+
+ k=( -0.333333 0.111111 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163696 -0.005844 0.122808 0.169912 0.291975
+ 0.334862 0.346228 0.473800
+
+
+ k=( -0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140331 -0.043175 0.123530 0.157994 0.285573
+ 0.330247 0.347209 0.503726
+
+
+ k=( -0.444444 0.000000 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150619 -0.038006 0.157562 0.169410 0.260558
+ 0.323055 0.336753 0.490108
+
+
+ k=( -0.333333 0.000000 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178888 0.012127 0.163934 0.175837 0.267908
+ 0.328038 0.341352 0.491104
+
+
+ k=( -0.222222 0.000000 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205524 0.081164 0.176002 0.188340 0.281520
+ 0.326153 0.337233 0.436562
+
+
+ k=( -0.111111 0.000000 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222626 0.156243 0.190753 0.204572 0.296699
+ 0.308441 0.316664 0.363736
+
+
+ k=( 0.000000 0.000000 0.000000): 259 3-d basis functions
+ the 8 eigenvalues are:
+ -0.228451 0.198283 0.203875 0.215968 0.293979
+ 0.300740 0.304252 0.320981
+
+
+ fermi energy and band-weighting factors:
+
+FERMIE:
+ first approx. to ef (T=0) : 0.215968 htr (energy of the highest occ. eigenvalue)
+ number of occ. states (T=0) : 1460
+ first approx. to seigv (T=0) : 0.176265 htr
+ sum of weights of occ. states : 4.000000
+ sum of semicore eigenvalues : 0.000000 htr
+ sum of semicore charge : 0.000000 e
+
+
+
+FERHIS: Fermi-Energy by histogram:
+
+ bandgap : 0.012019 htr
+ charge neutrality (T=0) : 0.000000 (zero if the highest occ. eigenvalue is "entirely" occupied)
+
+ EF_NEWTON: Adjust Fermi-Energy by Newton-Method.
+
+ Number of iterations needed : 4
+ The error in the weight is : 0.80918E-14
+ The error in ef is : -0.58456E-12 htr
+
+
+ --> new fermi energy : 0.221249 htr
+ valence charge : 8.000000 e
+ actual charge blw ef-8kt : 7.997257 e
+ actual charge blw ef+8kt : 8.000000 e
+ number of occ. states : 1463
+ sum of the valence weights : 4.000000
+ entropy : 0.000199 *kb htr/K = 0.00000 htr/K
+
+ sum of val. single particle energies: 0.1762654880 htr
+
+
+
+ valence density: spin= 1
+
+ l-like charge
+ atom s p d f total
+ --> 1 0.89052 1.17097 0.08212 0.00603 2.15124
+ --> 2 0.89052 1.17097 0.08212 0.00603 2.15124
+ Energy Parameters for spin: 1
+ Max. mismatch of energy parameters: 0.000000
+
+ energy parameters for window 1
+ atom s p d f
+ --> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+ --> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+
+ total charge for spin 1= 8.000000
+ interst. charge = 3.697512
+ mt charge= 2.151244 2.151244
+
+ total charge = 8.000000
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2038 2.
+ 2. 0. 0.5 -4.7108 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0873 4.
+ atom type 1 (spin 1)
+ kinetic energy= 0.285372493877E+03 sum of the eigenvalues= -0.158400399363E+03
+ 0.00178905 electrons lost from core.
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2038 2.
+ 2. 0. 0.5 -4.7108 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0873 4.
+ atom type 2 (spin 1)
+ kinetic energy= 0.285372493881E+03 sum of the eigenvalues= -0.158400399412E+03
+ 0.00178905 electrons lost from core.
+
+ alpha= 1.39395 acoff= 0.09674
+
+ alpha= 1.39395 acoff= 0.09674
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.700990
+ mt charge= 12.149505 12.149505
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.700990
+ mt charge= 12.149505 12.149505
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+
+ t o t a l e n e r g y
+
+ sum of eigenvalues = -316.6245332864
+
+ density-coulomb potential int -844.4034792208
+
+ density-effective potential i -898.3135165754
+
+ charge density-ex.-corr.energ -41.7444075484
+
+ FORCES: EQUATION A3 FOR ATOM TYPE 1
+ FX_A3= -0.013523 0.000000 FY_A3= -0.008914 0.000000 FZ_A3= -0.004200 0.000000
+ FORCES: EQUATION A3 FOR ATOM TYPE 2
+ FX_A3= 0.013523 0.000000 FY_A3= 0.008914 0.000000 FZ_A3= 0.004200 0.000000
+
+ el.-nucl. inter. diff. m.t. 342.2710832013
+
+ Madelung term for atom type: -6.6361070429
+
+ el.-nucl. inter. diff. m.t. 342.2710831464
+
+ Madelung term for atom type: -6.6361070650
+
+
+ ----> total energy= -580.0715443254 htr
+
+ ***** TOTAL FORCES ON ATOMS *****
+
+ TOTAL FORCE FOR ATOM TYPE= 1 X= 1.292 Y= 1.292 Z= 1.292
+ FX_TOT=-0.013523 FY_TOT=-0.008914 FZ_TOT=-0.004200
+ TOTAL FORCE FOR ATOM TYPE= 2 X= -1.369 Y= -1.344 Z= -1.318
+ FX_TOT= 0.013523 FY_TOT= 0.008914 FZ_TOT= 0.004200
+eps_force= 0.00001max= 0.00001
+
+
+ ---->(tkb*entropy) TS= 0.0000001988 htr
+
+
+ ----> free energy= -580.0715445242 htr
+
+
+ extrapolation for T->0
+ ----> total electron energy= -580.0715444248 htr
+ wrtdop title:alpha Si ordered*
+ wrtdop title:alpha Si ordered*
+ <vi|w|Fm> for it 2 -0.006306
+ <vi|w|Fm> for it 3 0.021218
+ <vi|w|Fm> for it 4 0.008831
+ <vi|w|Fm> for it 5 0.058988
+ <vi|w|Fm> for it 6 0.013342
+ <vi|w|Fm> for it 7 -0.060457
+ <vi|w|Fm> for it 8 0.289896
+
+----> distance of charge densities for spin 1 it= 9: 0.005287 me/bohr**3
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701124
+ mt charge= 12.149438 12.149438
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701124
+ mt charge= 12.149438 12.149438
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+ ******* it= 9 is completed********
+
+
+
+ it= 10
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701124
+ mt charge= 12.149438 12.149438
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701124
+ mt charge= 12.149438 12.149438
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+ p o t e n t i a l g e n e r a t o r
+
+
+ multipole moments for atom type= 1
+
+ l m original plane wave
+ 0 0 -0.52203E+00 0.00000E+00 0.77848E+00 -0.17233E-14
+ 1 0 0.16734E-02 0.00000E+00 0.14128E-02 -0.79328E-15
+ 1 1 -0.49363E-02 0.31539E-02 -0.40564E-02 0.25989E-02
+ 1 -1 0.49363E-02 0.31539E-02 0.40564E-02 0.25989E-02
+ 1 1 -0.49363E-02 0.31539E-02 -0.40564E-02 0.25989E-02
+ 1 -1 0.49363E-02 0.31539E-02 0.40564E-02 0.25989E-02
+ 2 0 0.52202E-03 0.00000E+00 0.49874E-03 0.47928E-16
+ 2 1 0.12345E-01 -0.18689E-01 0.11743E-01 -0.17750E-01
+ 2 -1 -0.12345E-01 -0.18689E-01 -0.11743E-01 -0.17750E-01
+ 2 2 -0.29031E-03 0.58683E-02 -0.27746E-03 0.56342E-02
+ 2 -2 -0.29031E-03 -0.58683E-02 -0.27746E-03 -0.56342E-02
+ 2 1 0.12345E-01 -0.18689E-01 0.11743E-01 -0.17750E-01
+ 2 -1 -0.12345E-01 -0.18689E-01 -0.11743E-01 -0.17750E-01
+ 2 2 -0.29031E-03 0.58683E-02 -0.27746E-03 0.56342E-02
+ 2 -2 -0.29031E-03 -0.58683E-02 -0.27746E-03 -0.56342E-02
+ 3 0 -0.84951E-02 0.00000E+00 -0.82482E-02 -0.11346E-14
+ 3 1 -0.10735E-01 0.72029E-02 -0.10356E-01 0.69545E-02
+ 3 -1 0.10735E-01 0.72029E-02 0.10356E-01 0.69545E-02
+ 3 2 -0.55441E-05 0.46967E+00 -0.47337E-05 0.46255E+00
+ 3 -2 -0.55441E-05 -0.46967E+00 -0.47337E-05 -0.46255E+00
+ 3 3 0.13842E-01 0.92681E-02 0.13355E-01 0.89518E-02
+ 3 -3 -0.13842E-01 0.92681E-02 -0.13355E-01 0.89518E-02
+ 3 1 -0.10735E-01 0.72029E-02 -0.10356E-01 0.69545E-02
+ 3 -1 0.10735E-01 0.72029E-02 0.10356E-01 0.69545E-02
+ 3 2 -0.55441E-05 0.46967E+00 -0.47337E-05 0.46255E+00
+ 3 -2 -0.55441E-05 -0.46967E+00 -0.47337E-05 -0.46255E+00
+ 3 3 0.13842E-01 0.92681E-02 0.13355E-01 0.89518E-02
+ 3 -3 -0.13842E-01 0.92681E-02 -0.13355E-01 0.89518E-02
+ 4 0 -0.27309E+00 0.00000E+00 -0.26912E+00 0.11409E-14
+ 4 1 0.34673E-03 -0.37983E-03 0.41297E-03 -0.48743E-03
+ 4 -1 -0.34673E-03 -0.37983E-03 -0.41297E-03 -0.48743E-03
+ 4 2 -0.31490E-03 -0.10924E-02 -0.30580E-03 -0.11522E-02
+ 4 -2 -0.31490E-03 0.10924E-02 -0.30580E-03 0.11522E-02
+ 4 3 0.83830E-03 0.96002E-03 0.10181E-02 0.12473E-02
+ 4 -3 -0.83830E-03 0.96002E-03 -0.10181E-02 0.12473E-02
+ 4 4 -0.16268E+00 -0.84931E-05 -0.16032E+00 -0.79845E-05
+ 4 -4 -0.16268E+00 0.84931E-05 -0.16032E+00 0.79845E-05
+ 4 1 0.34673E-03 -0.37983E-03 0.41297E-03 -0.48743E-03
+ 4 -1 -0.34673E-03 -0.37983E-03 -0.41297E-03 -0.48743E-03
+ 4 2 -0.31490E-03 -0.10924E-02 -0.30580E-03 -0.11522E-02
+ 4 -2 -0.31490E-03 0.10924E-02 -0.30580E-03 0.11522E-02
+ 4 3 0.83830E-03 0.96002E-03 0.10181E-02 0.12473E-02
+ 4 -3 -0.83830E-03 0.96002E-03 -0.10181E-02 0.12473E-02
+ 4 4 -0.16268E+00 -0.84931E-05 -0.16032E+00 -0.79845E-05
+ 4 -4 -0.16268E+00 0.84931E-05 -0.16032E+00 0.79845E-05
+ 5 0 0.53227E-02 0.00000E+00 0.52639E-02 -0.81044E-15
+ 5 1 0.43741E-02 -0.27153E-02 0.42146E-02 -0.26120E-02
+ 5 -1 -0.43741E-02 -0.27153E-02 -0.42146E-02 -0.26120E-02
+ 5 2 0.77404E-05 0.61508E-03 0.76072E-05 0.60124E-03
+ 5 -2 0.77404E-05 -0.61508E-03 0.76072E-05 -0.60124E-03
+ 5 3 0.17819E-01 0.11793E-01 0.17488E-01 0.11571E-01
+ 5 -3 -0.17819E-01 0.11793E-01 -0.17488E-01 0.11571E-01
+ 5 4 -0.46733E-02 -0.48301E-03 -0.45589E-02 -0.47201E-03
+ 5 -4 -0.46733E-02 0.48301E-03 -0.45589E-02 0.47201E-03
+ 5 5 -0.37256E-02 0.26169E-02 -0.37317E-02 0.26183E-02
+ 5 -5 0.37256E-02 0.26169E-02 0.37317E-02 0.26183E-02
+ 5 1 0.43741E-02 -0.27153E-02 0.42146E-02 -0.26120E-02
+ 5 -1 -0.43741E-02 -0.27153E-02 -0.42146E-02 -0.26120E-02
+ 5 2 0.77404E-05 0.61508E-03 0.76072E-05 0.60124E-03
+ 5 -2 0.77404E-05 -0.61508E-03 0.76072E-05 -0.60124E-03
+ 5 3 0.17819E-01 0.11793E-01 0.17488E-01 0.11571E-01
+ 5 -3 -0.17819E-01 0.11793E-01 -0.17488E-01 0.11571E-01
+ 5 4 -0.46733E-02 -0.48301E-03 -0.45589E-02 -0.47201E-03
+ 5 -4 -0.46733E-02 0.48301E-03 -0.45589E-02 0.47201E-03
+ 5 5 -0.37256E-02 0.26169E-02 -0.37317E-02 0.26183E-02
+ 5 -5 0.37256E-02 0.26169E-02 0.37317E-02 0.26183E-02
+ 6 0 0.10281E+00 0.00000E+00 0.10175E+00 0.12532E-14
+ 6 1 -0.64037E-02 0.97170E-02 -0.63485E-02 0.96351E-02
+ 6 -1 0.64037E-02 0.97170E-02 0.63485E-02 0.96351E-02
+ 6 2 0.11842E-03 -0.60789E-02 0.11734E-03 -0.60169E-02
+ 6 -2 0.11842E-03 0.60789E-02 0.11734E-03 0.60169E-02
+ 6 3 -0.42896E-02 -0.62275E-02 -0.42487E-02 -0.61688E-02
+ 6 -3 0.42896E-02 -0.62275E-02 0.42487E-02 -0.61688E-02
+ 6 4 -0.19311E+00 -0.54785E-05 -0.19112E+00 -0.55812E-05
+ 6 -4 -0.19311E+00 0.54785E-05 -0.19112E+00 0.55812E-05
+ 6 5 -0.97090E-02 0.14433E-01 -0.96199E-02 0.14303E-01
+ 6 -5 0.97090E-02 0.14433E-01 0.96199E-02 0.14303E-01
+ 6 6 0.17606E-03 -0.20775E-02 0.17447E-03 -0.20574E-02
+ 6 -6 0.17606E-03 0.20775E-02 0.17447E-03 0.20574E-02
+ 6 1 -0.64037E-02 0.97170E-02 -0.63485E-02 0.96351E-02
+ 6 -1 0.64037E-02 0.97170E-02 0.63485E-02 0.96351E-02
+ 6 2 0.11842E-03 -0.60789E-02 0.11734E-03 -0.60169E-02
+ 6 -2 0.11842E-03 0.60789E-02 0.11734E-03 0.60169E-02
+ 6 3 -0.42896E-02 -0.62275E-02 -0.42487E-02 -0.61688E-02
+ 6 -3 0.42896E-02 -0.62275E-02 0.42487E-02 -0.61688E-02
+ 6 4 -0.19311E+00 -0.54785E-05 -0.19112E+00 -0.55812E-05
+ 6 -4 -0.19311E+00 0.54785E-05 -0.19112E+00 0.55812E-05
+ 6 5 -0.97090E-02 0.14433E-01 -0.96199E-02 0.14303E-01
+ 6 -5 0.97090E-02 0.14433E-01 0.96199E-02 0.14303E-01
+ 6 6 0.17606E-03 -0.20775E-02 0.17447E-03 -0.20574E-02
+ 6 -6 0.17606E-03 0.20775E-02 0.17447E-03 0.20574E-02
+ 7 0 0.24634E-02 0.00000E+00 0.24470E-02 0.46532E-14
+ 7 1 0.51583E-02 -0.35462E-02 0.51443E-02 -0.35369E-02
+ 7 -1 -0.51583E-02 -0.35462E-02 -0.51443E-02 -0.35369E-02
+ 7 2 0.24196E-05 -0.12872E+00 0.24102E-05 -0.12877E+00
+ 7 -2 0.24196E-05 0.12872E+00 0.24102E-05 0.12877E+00
+ 7 3 -0.12546E-02 -0.85863E-03 -0.12389E-02 -0.84825E-03
+ 7 -3 0.12546E-02 -0.85863E-03 0.12389E-02 -0.84825E-03
+ 7 4 0.24426E-02 -0.36116E-03 0.24430E-02 -0.36205E-03
+ 7 -4 0.24426E-02 0.36116E-03 0.24430E-02 0.36205E-03
+ 7 5 -0.27217E-02 0.18618E-02 -0.27406E-02 0.18746E-02
+ 7 -5 0.27217E-02 0.18618E-02 0.27406E-02 0.18746E-02
+ 7 6 0.43101E-05 -0.11779E+00 0.42429E-05 -0.11784E+00
+ 7 -6 0.43101E-05 0.11779E+00 0.42429E-05 0.11784E+00
+ 7 7 -0.47000E-02 -0.32246E-02 -0.46771E-02 -0.32094E-02
+ 7 -7 0.47000E-02 -0.32246E-02 0.46771E-02 -0.32094E-02
+ 7 1 0.51583E-02 -0.35462E-02 0.51443E-02 -0.35369E-02
+ 7 -1 -0.51583E-02 -0.35462E-02 -0.51443E-02 -0.35369E-02
+ 7 2 0.24196E-05 -0.12872E+00 0.24102E-05 -0.12877E+00
+ 7 -2 0.24196E-05 0.12872E+00 0.24102E-05 0.12877E+00
+ 7 3 -0.12546E-02 -0.85863E-03 -0.12389E-02 -0.84825E-03
+ 7 -3 0.12546E-02 -0.85863E-03 0.12389E-02 -0.84825E-03
+ 7 4 0.24426E-02 -0.36116E-03 0.24430E-02 -0.36205E-03
+ 7 -4 0.24426E-02 0.36116E-03 0.24430E-02 0.36205E-03
+ 7 5 -0.27217E-02 0.18618E-02 -0.27406E-02 0.18746E-02
+ 7 -5 0.27217E-02 0.18618E-02 0.27406E-02 0.18746E-02
+ 7 6 0.43101E-05 -0.11779E+00 0.42429E-05 -0.11784E+00
+ 7 -6 0.43101E-05 0.11779E+00 0.42429E-05 0.11784E+00
+ 7 7 -0.47000E-02 -0.32246E-02 -0.46771E-02 -0.32094E-02
+ 7 -7 0.47000E-02 -0.32246E-02 0.46771E-02 -0.32094E-02
+ 8 0 0.52639E-01 0.00000E+00 0.56883E-01 -0.11326E-14
+ 8 1 0.59077E-03 -0.93558E-03 0.52868E-03 -0.83479E-03
+ 8 -1 -0.59077E-03 -0.93558E-03 -0.52868E-03 -0.83479E-03
+ 8 2 0.10441E-03 0.31321E-02 0.11463E-03 0.34711E-02
+ 8 -2 0.10441E-03 -0.31321E-02 0.11463E-03 -0.34711E-02
+ 8 3 -0.88131E-03 -0.12356E-02 -0.11224E-02 -0.16028E-02
+ 8 -3 0.88131E-03 -0.12356E-02 0.11224E-02 -0.16028E-02
+ 8 4 0.19351E-01 0.86407E-05 0.20943E-01 0.86865E-05
+ 8 -4 0.19351E-01 -0.86407E-05 0.20943E-01 -0.86865E-05
+ 8 5 -0.56796E-02 0.85180E-02 -0.61398E-02 0.92026E-02
+ 8 -5 0.56796E-02 0.85180E-02 0.61398E-02 0.92026E-02
+ 8 6 0.32653E-03 -0.14340E-02 0.33085E-03 -0.14897E-02
+ 8 -6 0.32653E-03 0.14340E-02 0.33085E-03 0.14897E-02
+ 8 7 -0.33965E-02 -0.50343E-02 -0.38738E-02 -0.57561E-02
+ 8 -7 0.33965E-02 -0.50343E-02 0.38738E-02 -0.57561E-02
+ 8 8 0.29790E-01 -0.13934E-05 0.32204E-01 -0.21264E-05
+ 8 -8 0.29790E-01 0.13934E-05 0.32204E-01 0.21264E-05
+ 8 1 0.59077E-03 -0.93558E-03 0.52868E-03 -0.83479E-03
+ 8 -1 -0.59077E-03 -0.93558E-03 -0.52868E-03 -0.83479E-03
+ 8 2 0.10441E-03 0.31321E-02 0.11463E-03 0.34711E-02
+ 8 -2 0.10441E-03 -0.31321E-02 0.11463E-03 -0.34711E-02
+ 8 3 -0.88131E-03 -0.12356E-02 -0.11224E-02 -0.16028E-02
+ 8 -3 0.88131E-03 -0.12356E-02 0.11224E-02 -0.16028E-02
+ 8 4 0.19351E-01 0.86407E-05 0.20943E-01 0.86865E-05
+ 8 -4 0.19351E-01 -0.86407E-05 0.20943E-01 -0.86865E-05
+ 8 5 -0.56796E-02 0.85180E-02 -0.61398E-02 0.92026E-02
+ 8 -5 0.56796E-02 0.85180E-02 0.61398E-02 0.92026E-02
+ 8 6 0.32653E-03 -0.14340E-02 0.33085E-03 -0.14897E-02
+ 8 -6 0.32653E-03 0.14340E-02 0.33085E-03 0.14897E-02
+ 8 7 -0.33965E-02 -0.50343E-02 -0.38738E-02 -0.57561E-02
+ 8 -7 0.33965E-02 -0.50343E-02 0.38738E-02 -0.57561E-02
+ 8 8 0.29790E-01 -0.13934E-05 0.32204E-01 -0.21264E-05
+ 8 -8 0.29790E-01 0.13934E-05 0.32204E-01 0.21264E-05
+
+ multipole moments for atom type= 2
+
+ l m original plane wave
+ 0 0 -0.52203E+00 0.00000E+00 0.77848E+00 -0.11854E-14
+ 1 0 -0.16734E-02 0.00000E+00 -0.14128E-02 0.44105E-15
+ 1 1 0.49363E-02 -0.31539E-02 0.40564E-02 -0.25989E-02
+ 1 -1 -0.49363E-02 -0.31539E-02 -0.40564E-02 -0.25989E-02
+ 1 1 0.49363E-02 -0.31539E-02 0.40564E-02 -0.25989E-02
+ 1 -1 -0.49363E-02 -0.31539E-02 -0.40564E-02 -0.25989E-02
+ 2 0 0.52202E-03 0.00000E+00 0.49873E-03 -0.23591E-16
+ 2 1 0.12345E-01 -0.18689E-01 0.11743E-01 -0.17750E-01
+ 2 -1 -0.12345E-01 -0.18689E-01 -0.11743E-01 -0.17750E-01
+ 2 2 -0.29035E-03 0.58683E-02 -0.27748E-03 0.56342E-02
+ 2 -2 -0.29035E-03 -0.58683E-02 -0.27748E-03 -0.56342E-02
+ 2 1 0.12345E-01 -0.18689E-01 0.11743E-01 -0.17750E-01
+ 2 -1 -0.12345E-01 -0.18689E-01 -0.11743E-01 -0.17750E-01
+ 2 2 -0.29035E-03 0.58683E-02 -0.27748E-03 0.56342E-02
+ 2 -2 -0.29035E-03 -0.58683E-02 -0.27748E-03 -0.56342E-02
+ 3 0 0.84951E-02 0.00000E+00 0.82481E-02 -0.31047E-15
+ 3 1 0.10735E-01 -0.72029E-02 0.10356E-01 -0.69545E-02
+ 3 -1 -0.10735E-01 -0.72029E-02 -0.10356E-01 -0.69545E-02
+ 3 2 0.55909E-05 -0.46967E+00 0.47828E-05 -0.46255E+00
+ 3 -2 0.55909E-05 0.46967E+00 0.47828E-05 0.46255E+00
+ 3 3 -0.13842E-01 -0.92681E-02 -0.13355E-01 -0.89518E-02
+ 3 -3 0.13842E-01 -0.92681E-02 0.13355E-01 -0.89518E-02
+ 3 1 0.10735E-01 -0.72029E-02 0.10356E-01 -0.69545E-02
+ 3 -1 -0.10735E-01 -0.72029E-02 -0.10356E-01 -0.69545E-02
+ 3 2 0.55909E-05 -0.46967E+00 0.47828E-05 -0.46255E+00
+ 3 -2 0.55909E-05 0.46967E+00 0.47828E-05 0.46255E+00
+ 3 3 -0.13842E-01 -0.92681E-02 -0.13355E-01 -0.89518E-02
+ 3 -3 0.13842E-01 -0.92681E-02 0.13355E-01 -0.89518E-02
+ 4 0 -0.27309E+00 0.00000E+00 -0.26912E+00 0.24560E-14
+ 4 1 0.34674E-03 -0.37975E-03 0.41298E-03 -0.48737E-03
+ 4 -1 -0.34674E-03 -0.37975E-03 -0.41298E-03 -0.48737E-03
+ 4 2 -0.31490E-03 -0.10925E-02 -0.30579E-03 -0.11522E-02
+ 4 -2 -0.31490E-03 0.10925E-02 -0.30579E-03 0.11522E-02
+ 4 3 0.83830E-03 0.96053E-03 0.10181E-02 0.12478E-02
+ 4 -3 -0.83830E-03 0.96053E-03 -0.10181E-02 0.12478E-02
+ 4 4 -0.16268E+00 -0.85621E-05 -0.16032E+00 -0.80558E-05
+ 4 -4 -0.16268E+00 0.85621E-05 -0.16032E+00 0.80558E-05
+ 4 1 0.34674E-03 -0.37975E-03 0.41298E-03 -0.48737E-03
+ 4 -1 -0.34674E-03 -0.37975E-03 -0.41298E-03 -0.48737E-03
+ 4 2 -0.31490E-03 -0.10925E-02 -0.30579E-03 -0.11522E-02
+ 4 -2 -0.31490E-03 0.10925E-02 -0.30579E-03 0.11522E-02
+ 4 3 0.83830E-03 0.96053E-03 0.10181E-02 0.12478E-02
+ 4 -3 -0.83830E-03 0.96053E-03 -0.10181E-02 0.12478E-02
+ 4 4 -0.16268E+00 -0.85621E-05 -0.16032E+00 -0.80558E-05
+ 4 -4 -0.16268E+00 0.85621E-05 -0.16032E+00 0.80558E-05
+ 5 0 -0.53228E-02 0.00000E+00 -0.52639E-02 -0.23777E-14
+ 5 1 -0.43741E-02 0.27153E-02 -0.42147E-02 0.26120E-02
+ 5 -1 0.43741E-02 0.27153E-02 0.42147E-02 0.26120E-02
+ 5 2 -0.77890E-05 -0.61500E-03 -0.76562E-05 -0.60115E-03
+ 5 -2 -0.77890E-05 0.61500E-03 -0.76562E-05 0.60115E-03
+ 5 3 -0.17819E-01 -0.11793E-01 -0.17488E-01 -0.11571E-01
+ 5 -3 0.17819E-01 -0.11793E-01 0.17488E-01 -0.11571E-01
+ 5 4 0.46735E-02 0.48353E-03 0.45592E-02 0.47255E-03
+ 5 -4 0.46735E-02 -0.48353E-03 0.45592E-02 -0.47255E-03
+ 5 5 0.37237E-02 -0.26169E-02 0.37297E-02 -0.26183E-02
+ 5 -5 -0.37237E-02 -0.26169E-02 -0.37297E-02 -0.26183E-02
+ 5 1 -0.43741E-02 0.27153E-02 -0.42147E-02 0.26120E-02
+ 5 -1 0.43741E-02 0.27153E-02 0.42147E-02 0.26120E-02
+ 5 2 -0.77890E-05 -0.61500E-03 -0.76562E-05 -0.60115E-03
+ 5 -2 -0.77890E-05 0.61500E-03 -0.76562E-05 0.60115E-03
+ 5 3 -0.17819E-01 -0.11793E-01 -0.17488E-01 -0.11571E-01
+ 5 -3 0.17819E-01 -0.11793E-01 0.17488E-01 -0.11571E-01
+ 5 4 0.46735E-02 0.48353E-03 0.45592E-02 0.47255E-03
+ 5 -4 0.46735E-02 -0.48353E-03 0.45592E-02 -0.47255E-03
+ 5 5 0.37237E-02 -0.26169E-02 0.37297E-02 -0.26183E-02
+ 5 -5 -0.37237E-02 -0.26169E-02 -0.37297E-02 -0.26183E-02
+ 6 0 0.10281E+00 0.00000E+00 0.10175E+00 0.22978E-14
+ 6 1 -0.64037E-02 0.97172E-02 -0.63485E-02 0.96352E-02
+ 6 -1 0.64037E-02 0.97172E-02 0.63485E-02 0.96352E-02
+ 6 2 0.11859E-03 -0.60789E-02 0.11751E-03 -0.60169E-02
+ 6 -2 0.11859E-03 0.60789E-02 0.11751E-03 0.60169E-02
+ 6 3 -0.42896E-02 -0.62282E-02 -0.42487E-02 -0.61695E-02
+ 6 -3 0.42896E-02 -0.62282E-02 0.42487E-02 -0.61695E-02
+ 6 4 -0.19311E+00 -0.55879E-05 -0.19112E+00 -0.56937E-05
+ 6 -4 -0.19311E+00 0.55879E-05 -0.19112E+00 0.56937E-05
+ 6 5 -0.97092E-02 0.14433E-01 -0.96200E-02 0.14303E-01
+ 6 -5 0.97092E-02 0.14433E-01 0.96200E-02 0.14303E-01
+ 6 6 0.17552E-03 -0.20771E-02 0.17391E-03 -0.20570E-02
+ 6 -6 0.17552E-03 0.20771E-02 0.17391E-03 0.20570E-02
+ 6 1 -0.64037E-02 0.97172E-02 -0.63485E-02 0.96352E-02
+ 6 -1 0.64037E-02 0.97172E-02 0.63485E-02 0.96352E-02
+ 6 2 0.11859E-03 -0.60789E-02 0.11751E-03 -0.60169E-02
+ 6 -2 0.11859E-03 0.60789E-02 0.11751E-03 0.60169E-02
+ 6 3 -0.42896E-02 -0.62282E-02 -0.42487E-02 -0.61695E-02
+ 6 -3 0.42896E-02 -0.62282E-02 0.42487E-02 -0.61695E-02
+ 6 4 -0.19311E+00 -0.55879E-05 -0.19112E+00 -0.56937E-05
+ 6 -4 -0.19311E+00 0.55879E-05 -0.19112E+00 0.56937E-05
+ 6 5 -0.97092E-02 0.14433E-01 -0.96200E-02 0.14303E-01
+ 6 -5 0.97092E-02 0.14433E-01 0.96200E-02 0.14303E-01
+ 6 6 0.17552E-03 -0.20771E-02 0.17391E-03 -0.20570E-02
+ 6 -6 0.17552E-03 0.20771E-02 0.17391E-03 0.20570E-02
+ 7 0 -0.24632E-02 0.00000E+00 -0.24468E-02 -0.40168E-15
+ 7 1 -0.51587E-02 0.35463E-02 -0.51447E-02 0.35369E-02
+ 7 -1 0.51587E-02 0.35463E-02 0.51447E-02 0.35369E-02
+ 7 2 -0.24074E-05 0.12872E+00 -0.23972E-05 0.12877E+00
+ 7 -2 -0.24074E-05 -0.12872E+00 -0.23972E-05 -0.12877E+00
+ 7 3 0.12554E-02 0.85868E-03 0.12397E-02 0.84830E-03
+ 7 -3 -0.12554E-02 0.85868E-03 -0.12397E-02 0.84830E-03
+ 7 4 -0.24427E-02 0.36107E-03 -0.24431E-02 0.36196E-03
+ 7 -4 -0.24427E-02 -0.36107E-03 -0.24431E-02 -0.36196E-03
+ 7 5 0.27235E-02 -0.18618E-02 0.27424E-02 -0.18745E-02
+ 7 -5 -0.27235E-02 -0.18618E-02 -0.27424E-02 -0.18745E-02
+ 7 6 -0.43798E-05 0.11779E+00 -0.43120E-05 0.11784E+00
+ 7 -6 -0.43798E-05 -0.11779E+00 -0.43120E-05 -0.11784E+00
+ 7 7 0.47000E-02 0.32244E-02 0.46771E-02 0.32092E-02
+ 7 -7 -0.47000E-02 0.32244E-02 -0.46771E-02 0.32092E-02
+ 7 1 -0.51587E-02 0.35463E-02 -0.51447E-02 0.35369E-02
+ 7 -1 0.51587E-02 0.35463E-02 0.51447E-02 0.35369E-02
+ 7 2 -0.24074E-05 0.12872E+00 -0.23972E-05 0.12877E+00
+ 7 -2 -0.24074E-05 -0.12872E+00 -0.23972E-05 -0.12877E+00
+ 7 3 0.12554E-02 0.85868E-03 0.12397E-02 0.84830E-03
+ 7 -3 -0.12554E-02 0.85868E-03 -0.12397E-02 0.84830E-03
+ 7 4 -0.24427E-02 0.36107E-03 -0.24431E-02 0.36196E-03
+ 7 -4 -0.24427E-02 -0.36107E-03 -0.24431E-02 -0.36196E-03
+ 7 5 0.27235E-02 -0.18618E-02 0.27424E-02 -0.18745E-02
+ 7 -5 -0.27235E-02 -0.18618E-02 -0.27424E-02 -0.18745E-02
+ 7 6 -0.43798E-05 0.11779E+00 -0.43120E-05 0.11784E+00
+ 7 -6 -0.43798E-05 -0.11779E+00 -0.43120E-05 -0.11784E+00
+ 7 7 0.47000E-02 0.32244E-02 0.46771E-02 0.32092E-02
+ 7 -7 -0.47000E-02 0.32244E-02 -0.46771E-02 0.32092E-02
+ 8 0 0.52639E-01 0.00000E+00 0.56883E-01 -0.99276E-14
+ 8 1 0.59075E-03 -0.93615E-03 0.52866E-03 -0.83538E-03
+ 8 -1 -0.59075E-03 -0.93615E-03 -0.52866E-03 -0.83538E-03
+ 8 2 0.10446E-03 0.31324E-02 0.11473E-03 0.34714E-02
+ 8 -2 0.10446E-03 -0.31324E-02 0.11473E-03 -0.34714E-02
+ 8 3 -0.88132E-03 -0.12360E-02 -0.11224E-02 -0.16033E-02
+ 8 -3 0.88132E-03 -0.12360E-02 0.11224E-02 -0.16033E-02
+ 8 4 0.19350E-01 0.87880E-05 0.20943E-01 0.88493E-05
+ 8 -4 0.19350E-01 -0.87880E-05 0.20943E-01 -0.88493E-05
+ 8 5 -0.56796E-02 0.85173E-02 -0.61399E-02 0.92019E-02
+ 8 -5 0.56796E-02 0.85173E-02 0.61399E-02 0.92019E-02
+ 8 6 0.32689E-03 -0.14342E-02 0.33120E-03 -0.14898E-02
+ 8 -6 0.32689E-03 0.14342E-02 0.33120E-03 0.14898E-02
+ 8 7 -0.33965E-02 -0.50329E-02 -0.38738E-02 -0.57547E-02
+ 8 -7 0.33965E-02 -0.50329E-02 0.38738E-02 -0.57547E-02
+ 8 8 0.29790E-01 -0.14593E-05 0.32204E-01 -0.21946E-05
+ 8 -8 0.29790E-01 0.14593E-05 0.32204E-01 0.21946E-05
+ 8 1 0.59075E-03 -0.93615E-03 0.52866E-03 -0.83538E-03
+ 8 -1 -0.59075E-03 -0.93615E-03 -0.52866E-03 -0.83538E-03
+ 8 2 0.10446E-03 0.31324E-02 0.11473E-03 0.34714E-02
+ 8 -2 0.10446E-03 -0.31324E-02 0.11473E-03 -0.34714E-02
+ 8 3 -0.88132E-03 -0.12360E-02 -0.11224E-02 -0.16033E-02
+ 8 -3 0.88132E-03 -0.12360E-02 0.11224E-02 -0.16033E-02
+ 8 4 0.19350E-01 0.87880E-05 0.20943E-01 0.88493E-05
+ 8 -4 0.19350E-01 -0.87880E-05 0.20943E-01 -0.88493E-05
+ 8 5 -0.56796E-02 0.85173E-02 -0.61399E-02 0.92019E-02
+ 8 -5 0.56796E-02 0.85173E-02 0.61399E-02 0.92019E-02
+ 8 6 0.32689E-03 -0.14342E-02 0.33120E-03 -0.14898E-02
+ 8 -6 0.32689E-03 0.14342E-02 0.33120E-03 0.14898E-02
+ 8 7 -0.33965E-02 -0.50329E-02 -0.38738E-02 -0.57547E-02
+ 8 -7 0.33965E-02 -0.50329E-02 0.38738E-02 -0.57547E-02
+ 8 8 0.29790E-01 -0.14593E-05 0.32204E-01 -0.21946E-05
+ 8 -8 0.29790E-01 0.14593E-05 0.32204E-01 0.21946E-05
+
+ integral of pseudo charge density inside the slab= 0.000000 0.000000
+
+ coulomb potential in the interstitial region:
+
+ density-coulomb potential integrals
+
+
+ interstitial : 0.7807274754
+
+ muffin tin spheres : -845.1834079150
+
+ total density-coulomb potenti -844.4026804395
+ wrtdop title:alpha Si ordered*
+
+ interstitial potential average (vbar) = -0.027907
+
+ 999idsprs in starting of nmtxad= 0
+
+ density-effective potential integrals for spin 1
+
+
+ interstitial : -0.4749422712
+
+ muffin tin spheres : -897.8379026537
+
+ total density-effective poten -898.3128449249
+
+ charge density-energy density integrals
+
+
+ interstitial : -0.9795659435
+
+ muffin tin spheres : -40.7649406321
+
+ total charge density-energy d -41.7445065756
+ vgen: pottot deleted
+ wrtdop title:alpha Si ordered*
+ IT= 10 ISEC1= 99 standard diagonalization
+ Atom 1 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 1 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 1 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 1 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+ Atom 2 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 2 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 2 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 2 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+
+
+ wavefunction parameters for atom type 1:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13409 4.7800562E-01 -2.4465402E-01 2 -3.1232949E-01 -7.4530276E-01 2 1.0766724E-01 4.3267158E-01
+ 1 0.04999 -5.5348686E-01 9.9418702E-02 1 2.6599596E-01 7.3396804E-01 2 7.9522057E-02 4.3268664E-01
+ 2 0.24386 6.4439196E-01 1.6344208E-01 0 -2.3289871E-01 -7.3053300E-01 1 6.5179054E-02 4.3268414E-01
+ 3 0.41164 8.3799998E-01 7.5544815E-01 0 -1.2158492E-01 -6.2593060E-01 1 1.3122251E-02 4.3267873E-01
+ 4 0.41164 9.7736349E-01 1.4626807E+00 0 -8.2132598E-02 -5.6560529E-01 1 4.9166941E-03 4.3266820E-01
+ 5 0.41164 1.0889890E+00 2.2153830E+00 0 -6.1660950E-02 -5.2274000E-01 1 2.3795474E-03 4.3265549E-01
+ 6 0.41164 1.1859741E+00 3.0206231E+00 0 -4.8925252E-02 -4.8940793E-01 1 1.3189791E-03 4.3264038E-01
+ 7 0.41164 1.2734320E+00 3.8786656E+00 0 -4.0219932E-02 -4.6223314E-01 1 7.9808747E-04 4.3262283E-01
+ 8 0.41164 1.3539864E+00 4.7881049E+00 0 -3.3904805E-02 -4.3940068E-01 1 5.1413450E-04 4.3260278E-01
+
+
+ wavefunction parameters for atom type 2:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13409 4.7800562E-01 -2.4465403E-01 2 -3.1232949E-01 -7.4530276E-01 2 1.0766724E-01 4.3267158E-01
+ 1 0.04999 -5.5348686E-01 9.9418712E-02 1 2.6599596E-01 7.3396804E-01 2 7.9522058E-02 4.3268664E-01
+ 2 0.24386 6.4439195E-01 1.6344206E-01 0 -2.3289872E-01 -7.3053301E-01 1 6.5179056E-02 4.3268414E-01
+ 3 0.41164 8.3799998E-01 7.5544815E-01 0 -1.2158492E-01 -6.2593060E-01 1 1.3122251E-02 4.3267873E-01
+ 4 0.41164 9.7736349E-01 1.4626806E+00 0 -8.2132598E-02 -5.6560529E-01 1 4.9166942E-03 4.3266820E-01
+ 5 0.41164 1.0889890E+00 2.2153830E+00 0 -6.1660950E-02 -5.2274000E-01 1 2.3795474E-03 4.3265549E-01
+ 6 0.41164 1.1859741E+00 3.0206230E+00 0 -4.8925252E-02 -4.8940793E-01 1 1.3189791E-03 4.3264038E-01
+ 7 0.41164 1.2734320E+00 3.8786656E+00 0 -4.0219932E-02 -4.6223314E-01 1 7.9808747E-04 4.3262283E-01
+ 8 0.41164 1.3539864E+00 4.7881048E+00 0 -3.3904805E-02 -4.3940068E-01 1 5.1413450E-04 4.3260278E-01
+
+
+ k=( 0.444444 0.444444 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153282 -0.031294 0.159304 0.163880 0.258586
+ 0.324572 0.329869 0.487743
+
+
+ k=( 0.333333 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155808 -0.016637 0.134399 0.147131 0.282763
+ 0.327029 0.355423 0.456841
+
+
+ k=( 0.222222 0.444444 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149606 -0.001543 0.095571 0.126842 0.263606
+ 0.363100 0.395646 0.410691
+
+
+ k=( 0.111111 0.444444 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133883 -0.013598 0.094255 0.110452 0.240046
+ 0.284584 0.479227 0.481200
+
+
+ k=( 0.000000 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109046 -0.046476 0.102273 0.107595 0.228000
+ 0.244449 0.544472 0.545263
+
+
+ k=( -0.111111 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085596 -0.069898 0.085728 0.103581 0.233508
+ 0.270558 0.542641 0.551617
+
+
+ k=( 0.222222 0.555556 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107771 -0.042868 0.061524 0.114176 0.246328
+ 0.342992 0.468494 0.471695
+
+
+ k=( 0.333333 0.555556 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128237 -0.032824 0.076667 0.132188 0.268737
+ 0.386838 0.397742 0.434830
+
+
+ k=( 0.555556 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143575 -0.035780 0.125160 0.151856 0.282832
+ 0.327784 0.346525 0.501224
+
+
+ k=( 0.444444 0.333333 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155850 -0.016446 0.132469 0.148929 0.283238
+ 0.328015 0.353718 0.455741
+
+
+ k=( 0.333333 0.333333 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165141 -0.000122 0.121287 0.166959 0.290185
+ 0.336916 0.339238 0.476507
+
+
+ k=( 0.222222 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164630 0.017665 0.096391 0.146833 0.303999
+ 0.336243 0.384322 0.403146
+
+
+ k=( 0.111111 0.333333 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153779 0.012627 0.094952 0.119000 0.273268
+ 0.310799 0.402720 0.466474
+
+
+ k=( 0.000000 0.333333 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132898 -0.016359 0.090603 0.115989 0.245256
+ 0.279234 0.479958 0.483706
+
+
+ k=( -0.111111 0.333333 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104156 -0.048510 0.083708 0.094293 0.265638
+ 0.279962 0.470632 0.535965
+
+
+ k=( -0.222222 0.333333 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.090023 -0.059318 0.061329 0.092607 0.277039
+ 0.343698 0.449010 0.458081
+
+
+ k=( 0.666667 0.333333 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114371 -0.035892 0.057315 0.109587 0.294948
+ 0.369552 0.431856 0.447725
+
+
+ k=( 0.555556 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138137 -0.025715 0.090672 0.132750 0.308917
+ 0.319093 0.402802 0.446684
+
+
+ k=( 0.444444 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149666 -0.001052 0.093754 0.128136 0.264888
+ 0.361785 0.395653 0.409421
+
+
+ k=( 0.333333 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164639 0.017878 0.095587 0.147517 0.304346
+ 0.337080 0.383678 0.401194
+
+
+ k=( 0.222222 0.222222 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169432 0.026841 0.085212 0.166315 0.303688
+ 0.364728 0.374783 0.419055
+
+
+ k=( 0.111111 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163617 0.011822 0.100895 0.146664 0.310877
+ 0.335966 0.378023 0.407315
+
+
+ k=( 0.000000 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147502 -0.009117 0.094898 0.132983 0.270624
+ 0.356048 0.397570 0.412257
+
+
+ k=( -0.111111 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122438 -0.030790 0.069178 0.113229 0.291022
+ 0.346657 0.390280 0.479095
+
+
+ k=( -0.222222 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093424 -0.055019 0.059245 0.085566 0.343709
+ 0.355315 0.374633 0.436208
+
+
+ k=( 0.666667 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097549 -0.048786 0.061522 0.080910 0.346071
+ 0.350039 0.373356 0.440552
+
+
+ k=( 0.555556 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125939 -0.022158 0.070717 0.105885 0.286352
+ 0.351666 0.385261 0.480627
+
+
+ k=( 0.444444 0.111111 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133915 -0.013406 0.092961 0.111506 0.241157
+ 0.283571 0.478321 0.480869
+
+
+ k=( 0.333333 0.111111 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153755 0.012443 0.095193 0.118978 0.273442
+ 0.310522 0.402765 0.466289
+
+
+ k=( 0.222222 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163589 0.011511 0.101807 0.146041 0.310474
+ 0.335205 0.378639 0.409062
+
+
+ k=( 0.111111 0.111111 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163012 -0.008657 0.128771 0.164605 0.292700
+ 0.338561 0.348909 0.472759
+
+
+ k=( 0.000000 0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152472 -0.026483 0.133391 0.154505 0.287826
+ 0.333141 0.355789 0.449994
+
+
+ k=( -0.111111 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133331 -0.037374 0.089777 0.141345 0.310581
+ 0.328709 0.400403 0.440717
+
+
+ k=( -0.222222 0.111111 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108137 -0.047599 0.056390 0.116495 0.300710
+ 0.373506 0.424561 0.444465
+
+
+ k=( 0.666667 0.111111 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083653 -0.066857 0.057417 0.097683 0.282995
+ 0.337839 0.447237 0.458979
+
+
+ k=( 0.555556 0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105953 -0.045299 0.084654 0.091508 0.267531
+ 0.278609 0.465141 0.535449
+
+
+ k=( 0.444444 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108900 -0.046775 0.103233 0.106872 0.228437
+ 0.243915 0.544598 0.545102
+
+
+ k=( 0.333333 0.000000 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132762 -0.016959 0.092066 0.115203 0.244236
+ 0.279978 0.479887 0.485020
+
+
+ k=( 0.222222 0.000000 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147395 -0.009747 0.096560 0.132040 0.269257
+ 0.357129 0.397358 0.413954
+
+
+ k=( 0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152411 -0.026707 0.134673 0.153440 0.287352
+ 0.331572 0.358001 0.451119
+
+
+ k=( 0.000000 0.000000 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148644 -0.042577 0.160060 0.169131 0.262148
+ 0.326409 0.337163 0.491925
+
+
+ k=( -0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137975 -0.048175 0.125659 0.158289 0.287065
+ 0.332372 0.348736 0.505689
+
+
+ k=( 0.222222 0.000000 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122507 -0.045137 0.077908 0.137674 0.274763
+ 0.388982 0.399607 0.428463
+
+
+ k=( 0.333333 0.000000 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102679 -0.051273 0.059866 0.119116 0.252254
+ 0.337268 0.468607 0.474210
+
+
+ k=( 0.555556 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.078476 -0.077365 0.081256 0.108247 0.239501
+ 0.264778 0.538561 0.551411
+
+
+ k=( 0.444444 -0.111111 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084111 -0.071573 0.084953 0.104555 0.234725
+ 0.269326 0.541742 0.551728
+
+
+ k=( 0.333333 -0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103601 -0.049508 0.084204 0.094375 0.265844
+ 0.279576 0.471763 0.536103
+
+
+ k=( 0.222222 -0.111111 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122131 -0.031678 0.069957 0.113223 0.289556
+ 0.347962 0.391347 0.479272
+
+
+ k=( 0.111111 -0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133165 -0.037754 0.089735 0.141734 0.309837
+ 0.329371 0.400207 0.441879
+
+
+ k=( 0.000000 -0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137917 -0.048242 0.124475 0.159653 0.287521
+ 0.333933 0.346262 0.505541
+
+
+ k=( 0.111111 0.111111 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138154 -0.047980 0.130463 0.152822 0.285867
+ 0.330285 0.353446 0.506321
+
+
+ k=( 0.222222 0.111111 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133851 -0.036789 0.095364 0.134737 0.313950
+ 0.321066 0.407413 0.441287
+
+
+ k=( 0.333333 0.111111 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123244 -0.029374 0.072700 0.108562 0.290728
+ 0.347840 0.386360 0.483787
+
+
+ k=( 0.444444 0.111111 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105167 -0.046753 0.084806 0.092218 0.266953
+ 0.278932 0.467492 0.535855
+
+
+ k=( 0.555556 0.222222 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107506 -0.043141 0.060396 0.115271 0.247609
+ 0.341743 0.466891 0.471875
+
+
+ k=( 0.333333 -0.222222 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088830 -0.060832 0.060607 0.093661 0.278257
+ 0.342443 0.448232 0.458741
+
+
+ k=( 0.222222 -0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092357 -0.056558 0.059052 0.086288 0.344308
+ 0.355081 0.375079 0.435351
+
+
+ k=( 0.111111 -0.222222 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107763 -0.048135 0.055889 0.117149 0.302188
+ 0.371761 0.424119 0.444564
+
+
+ k=( 0.000000 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122419 -0.045103 0.076693 0.138744 0.276221
+ 0.388454 0.397626 0.428198
+
+
+ k=( 0.111111 0.222222 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133846 -0.036654 0.093965 0.136105 0.313705
+ 0.322506 0.405713 0.440280
+
+
+ k=( 0.222222 0.222222 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139158 -0.021640 0.074184 0.147348 0.284873
+ 0.388292 0.391058 0.464107
+
+
+ k=( 0.333333 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136453 -0.012569 0.062916 0.127525 0.315589
+ 0.353307 0.384293 0.457795
+
+
+ k=( 0.444444 0.222222 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125405 -0.023440 0.069403 0.108329 0.285805
+ 0.351642 0.387929 0.477877
+
+
+ k=( 0.555556 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128118 -0.032857 0.075273 0.133558 0.270060
+ 0.385931 0.396244 0.434508
+
+
+ k=( 0.333333 0.666667 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114057 -0.036414 0.056699 0.110432 0.296333
+ 0.367915 0.431055 0.448196
+
+
+ k=( 0.222222 0.666667 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096832 -0.049912 0.060976 0.081910 0.344985
+ 0.351750 0.373604 0.439643
+
+
+ k=( 0.111111 0.666667 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082092 -0.068552 0.056668 0.098525 0.284297
+ 0.336620 0.447319 0.458706
+
+
+ k=( 0.000000 0.333333 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102601 -0.051147 0.058676 0.119960 0.253649
+ 0.336087 0.467519 0.473759
+
+
+ k=( 0.111111 0.333333 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123271 -0.029059 0.071174 0.109775 0.291966
+ 0.346538 0.386541 0.482352
+
+
+ k=( 0.222222 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136473 -0.012479 0.062847 0.127496 0.315709
+ 0.352930 0.384606 0.458045
+
+
+ k=( 0.333333 0.333333 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141153 -0.014451 0.068535 0.148209 0.285076
+ 0.382631 0.384138 0.470154
+
+
+ k=( 0.444444 0.333333 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137819 -0.026207 0.087740 0.136428 0.306866
+ 0.323335 0.398961 0.446857
+
+
+ k=( 0.444444 0.555556 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143521 -0.035840 0.123535 0.153716 0.283272
+ 0.328613 0.344755 0.501148
+
+
+ k=( 0.333333 0.555556 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138011 -0.026040 0.090511 0.133230 0.307764
+ 0.320179 0.402667 0.447781
+
+
+ k=( 0.222222 0.555556 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125741 -0.022827 0.071410 0.105801 0.284925
+ 0.353159 0.386199 0.480744
+
+
+ k=( 0.111111 0.555556 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105705 -0.045730 0.084049 0.092344 0.266683
+ 0.279403 0.466261 0.535481
+
+
+ k=( 0.000000 0.555556 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079464 -0.076276 0.080298 0.108985 0.240823
+ 0.263606 0.537595 0.551236
+
+
+ k=( 0.111111 0.444444 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105313 -0.046456 0.084191 0.092631 0.266417
+ 0.279548 0.467437 0.535664
+
+
+ k=( 0.222222 0.444444 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125475 -0.023465 0.070729 0.107040 0.284671
+ 0.353134 0.387539 0.479332
+
+
+ k=( 0.333333 0.444444 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137853 -0.026287 0.089040 0.135065 0.306829
+ 0.322232 0.400714 0.447877
+
+
+ k=( 0.444444 0.444444 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143468 -0.035900 0.122143 0.155321 0.283734
+ 0.329989 0.342427 0.501107
+
+
+ k=( 0.444444 0.444444 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155894 -0.016242 0.130909 0.150324 0.283724
+ 0.329355 0.351646 0.454678
+
+
+ k=( 0.333333 0.444444 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165244 0.000190 0.122442 0.165161 0.289828
+ 0.335664 0.341499 0.475883
+
+
+ k=( 0.222222 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164789 0.018347 0.097306 0.144989 0.304807
+ 0.334403 0.384423 0.404722
+
+
+ k=( 0.111111 0.444444 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154002 0.013879 0.094609 0.118034 0.273640
+ 0.310804 0.401368 0.466702
+
+
+ k=( 0.000000 0.444444 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133201 -0.015305 0.089609 0.116050 0.245470
+ 0.279249 0.479039 0.482458
+
+
+ k=( -0.111111 0.444444 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104552 -0.047805 0.083593 0.094013 0.265898
+ 0.279802 0.469519 0.535941
+
+
+ k=( -0.222222 0.444444 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.089975 -0.059388 0.061360 0.092606 0.277034
+ 0.343676 0.449396 0.457781
+
+
+ k=( 0.666667 0.444444 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114250 -0.036044 0.056782 0.110243 0.294845
+ 0.370478 0.432307 0.446761
+
+
+ k=( 0.555556 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138109 -0.025618 0.089277 0.134172 0.308804
+ 0.320381 0.400948 0.445761
+
+
+ k=( 0.444444 0.333333 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165345 0.000487 0.123796 0.163158 0.289508
+ 0.335412 0.342739 0.475630
+
+
+ k=( 0.333333 0.333333 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179956 0.017492 0.165428 0.170025 0.265768
+ 0.329472 0.334652 0.490744
+
+
+ k=( 0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184130 0.039432 0.149048 0.150886 0.287485
+ 0.330614 0.364859 0.405024
+
+
+ k=( 0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177347 0.049579 0.122921 0.130336 0.258632
+ 0.324891 0.404630 0.417087
+
+
+ k=( 0.000000 0.333333 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159804 0.022409 0.115979 0.121803 0.233466
+ 0.280591 0.469578 0.469775
+
+
+ k=( -0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133001 -0.016615 0.097149 0.110277 0.239473
+ 0.284372 0.480993 0.485832
+
+
+ k=( -0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105507 -0.047361 0.064118 0.113988 0.246100
+ 0.342962 0.472598 0.473834
+
+
+ k=( 0.666667 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113790 -0.036124 0.048696 0.126519 0.260436
+ 0.422334 0.445170 0.458715
+
+
+ k=( 0.555556 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141793 -0.012878 0.070033 0.145327 0.282337
+ 0.384272 0.386876 0.469619
+
+
+ k=( 0.444444 0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164956 0.019221 0.097524 0.143719 0.306106
+ 0.333272 0.383822 0.404406
+
+
+ k=( 0.333333 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184174 0.039812 0.147099 0.152353 0.287877
+ 0.331818 0.363323 0.403748
+
+
+ k=( 0.222222 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192886 0.061208 0.130107 0.182529 0.301667
+ 0.331813 0.343423 0.428948
+
+
+ k=( 0.111111 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190426 0.068444 0.120693 0.162153 0.293321
+ 0.343529 0.367198 0.388891
+
+
+ k=( 0.000000 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176848 0.045021 0.121115 0.136665 0.261648
+ 0.321075 0.406676 0.419206
+
+
+ k=( -0.111111 0.222222 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153116 0.009245 0.094913 0.122633 0.272163
+ 0.310650 0.406594 0.466406
+
+
+ k=( -0.222222 0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123460 -0.029094 0.073795 0.107951 0.284144
+ 0.353729 0.389928 0.482811
+
+
+ k=( 0.666667 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112092 -0.040961 0.059640 0.110142 0.294605
+ 0.374913 0.427904 0.446672
+
+
+ k=( 0.555556 0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137461 -0.009257 0.062823 0.124923 0.312876
+ 0.354255 0.384566 0.458716
+
+
+ k=( 0.444444 0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154200 0.014940 0.094666 0.116880 0.274209
+ 0.310537 0.400053 0.466811
+
+
+ k=( 0.333333 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177391 0.050155 0.120950 0.131625 0.259415
+ 0.324341 0.404274 0.416167
+
+
+ k=( 0.222222 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190421 0.068306 0.120819 0.162224 0.293365
+ 0.343600 0.366986 0.388698
+
+
+ k=( 0.111111 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192330 0.054803 0.136636 0.180966 0.304774
+ 0.338633 0.343310 0.424772
+
+
+ k=( 0.000000 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183025 0.031758 0.148597 0.157985 0.292629
+ 0.335465 0.365891 0.398122
+
+
+ k=( -0.111111 0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163132 0.010041 0.097842 0.152273 0.307974
+ 0.341566 0.378025 0.402930
+
+
+ k=( -0.222222 0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134956 -0.016980 0.062469 0.131467 0.319247
+ 0.351891 0.384169 0.457562
+
+
+ k=( -0.333333 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110401 -0.043526 0.056504 0.114241 0.301355
+ 0.366965 0.425532 0.447140
+
+
+ k=( 0.555556 0.111111 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124661 -0.025412 0.070246 0.108236 0.291130
+ 0.347242 0.384764 0.481649
+
+
+ k=( 0.444444 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133367 -0.014868 0.090094 0.115323 0.244654
+ 0.280030 0.477996 0.482592
+
+
+ k=( 0.333333 0.000000 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159779 0.022181 0.117036 0.121037 0.233608
+ 0.280341 0.469420 0.469772
+
+
+ k=( 0.222222 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176780 0.044152 0.123012 0.135866 0.261022
+ 0.321238 0.406707 0.420385
+
+
+ k=( 0.111111 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182969 0.031327 0.149453 0.157748 0.292273
+ 0.333796 0.367734 0.399376
+
+
+ k=( 0.000000 0.000000 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178117 0.008602 0.166628 0.175730 0.269636
+ 0.331313 0.341724 0.491542
+
+
+ k=( -0.111111 0.000000 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162685 -0.009544 0.124820 0.170476 0.293523
+ 0.337839 0.346800 0.472834
+
+
+ k=( -0.222222 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138137 -0.023825 0.071680 0.151757 0.288536
+ 0.384207 0.389055 0.464698
+
+
+ k=( -0.333333 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109296 -0.044117 0.046714 0.132229 0.266720
+ 0.415433 0.438915 0.463374
+
+
+ k=( 0.555556 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104481 -0.047961 0.058121 0.119247 0.252408
+ 0.337211 0.465621 0.473205
+
+
+ k=( 0.444444 -0.111111 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104401 -0.048106 0.084090 0.093718 0.266396
+ 0.279223 0.469579 0.536135
+
+
+ k=( 0.333333 -0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132730 -0.017455 0.096827 0.111273 0.240380
+ 0.283323 0.481174 0.486570
+
+
+ k=( 0.222222 -0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152866 0.007936 0.095380 0.123556 0.271984
+ 0.310364 0.407912 0.466320
+
+
+ k=( 0.111111 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162938 0.009098 0.097907 0.153346 0.306886
+ 0.342392 0.378606 0.403295
+
+
+ k=( 0.000000 -0.111111 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162572 -0.009869 0.123861 0.172063 0.293885
+ 0.337996 0.345644 0.473874
+
+
+ k=( -0.111111 -0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152248 -0.027308 0.140466 0.148115 0.286030
+ 0.328671 0.362719 0.454684
+
+
+ k=( -0.222222 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133387 -0.037818 0.094803 0.136254 0.310379
+ 0.324326 0.406607 0.445199
+
+
+ k=( -0.333333 -0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108585 -0.047211 0.058485 0.114139 0.301111
+ 0.370238 0.422496 0.447631
+
+
+ k=( 0.555556 -0.111111 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083396 -0.067172 0.057489 0.097689 0.282976
+ 0.337790 0.448017 0.458423
+
+
+ k=( 0.444444 -0.222222 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088686 -0.061035 0.060687 0.093659 0.278241
+ 0.342386 0.449160 0.458040
+
+
+ k=( 0.333333 -0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104365 -0.049258 0.063856 0.115019 0.247305
+ 0.341733 0.472431 0.474595
+
+
+ k=( 0.222222 -0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122675 -0.030975 0.073575 0.109419 0.285128
+ 0.352537 0.391037 0.482508
+
+
+ k=( 0.111111 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134412 -0.018596 0.062593 0.132592 0.320792
+ 0.351365 0.383890 0.457175
+
+
+ k=( 0.000000 -0.222222 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137786 -0.024606 0.071062 0.152978 0.290015
+ 0.382935 0.388093 0.465348
+
+
+ k=( -0.111111 -0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133216 -0.038063 0.093390 0.137982 0.309632
+ 0.326187 0.404724 0.445341
+
+
+ k=( -0.222222 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122826 -0.045130 0.082076 0.133677 0.271006
+ 0.391010 0.403927 0.430087
+
+
+ k=( 0.333333 0.222222 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109668 -0.045665 0.060483 0.111614 0.297232
+ 0.374786 0.423393 0.448087
+
+
+ k=( 0.444444 0.222222 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095831 -0.051524 0.060922 0.082661 0.346737
+ 0.350133 0.374227 0.438976
+
+
+ k=( 0.444444 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113800 -0.036749 0.055684 0.111720 0.296092
+ 0.369750 0.431887 0.446562
+
+
+ k=( 0.333333 0.666667 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112915 -0.037786 0.048354 0.127705 0.261713
+ 0.420650 0.443798 0.459534
+
+
+ k=( 0.222222 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110825 -0.043345 0.059438 0.111558 0.295809
+ 0.375745 0.426168 0.446188
+
+
+ k=( 0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109070 -0.045932 0.056430 0.115459 0.302659
+ 0.367681 0.424098 0.446357
+
+
+ k=( 0.000000 -0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108328 -0.045732 0.046399 0.133158 0.268134
+ 0.414051 0.437541 0.465293
+
+
+ k=( -0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108127 -0.047795 0.057404 0.115402 0.302546
+ 0.369338 0.422579 0.446582
+
+
+ k=( 0.222222 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109582 -0.045715 0.059888 0.112238 0.297177
+ 0.375648 0.423877 0.446951
+
+
+ k=( 0.333333 0.333333 0.666667): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112018 -0.039464 0.048081 0.128771 0.263090
+ 0.418863 0.442328 0.460884
+
+
+ k=( 0.444444 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113482 -0.037278 0.055158 0.112463 0.297567
+ 0.368011 0.430946 0.447253
+
+
+ k=( 0.444444 0.555556 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137949 -0.025863 0.087823 0.136010 0.307738
+ 0.322521 0.399063 0.445836
+
+
+ k=( 0.333333 0.555556 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141475 -0.013651 0.069225 0.146835 0.283643
+ 0.383205 0.385804 0.469671
+
+
+ k=( 0.222222 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136979 -0.010820 0.062753 0.126257 0.314233
+ 0.353535 0.384704 0.458489
+
+
+ k=( 0.111111 0.555556 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123987 -0.027073 0.069939 0.109630 0.292160
+ 0.346216 0.385760 0.481283
+
+
+ k=( 0.000000 0.555556 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103529 -0.049460 0.057801 0.120026 0.253725
+ 0.336050 0.465990 0.473312
+
+
+ k=( -0.111111 0.555556 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.081971 -0.068694 0.056695 0.098527 0.284290
+ 0.336603 0.447605 0.458504
+
+
+ k=( 0.222222 0.444444 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095973 -0.051271 0.060716 0.082729 0.345461
+ 0.351662 0.374043 0.438828
+
+
+ k=( 0.333333 0.444444 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113619 -0.037094 0.055642 0.111828 0.297706
+ 0.367100 0.430568 0.447919
+
+
+ k=( 0.555556 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128006 -0.032873 0.073972 0.134787 0.271485
+ 0.385173 0.394437 0.434304
+
+
+ k=( 0.444444 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149733 -0.000504 0.092025 0.129259 0.266249
+ 0.360338 0.396089 0.407817
+
+
+ k=( 0.333333 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164810 0.018812 0.095611 0.146382 0.305532
+ 0.336026 0.383079 0.400935
+
+
+ k=( 0.222222 0.444444 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169705 0.028584 0.084910 0.164766 0.302280
+ 0.366317 0.374105 0.419599
+
+
+ k=( 0.111111 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164007 0.013939 0.099869 0.145727 0.310658
+ 0.335163 0.378560 0.405935
+
+
+ k=( 0.000000 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148039 -0.006923 0.092897 0.133192 0.270732
+ 0.356014 0.397206 0.410329
+
+
+ k=( -0.111111 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123162 -0.028842 0.068013 0.113077 0.291176
+ 0.346341 0.389544 0.477967
+
+
+ k=( -0.222222 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094309 -0.053731 0.059535 0.084836 0.343379
+ 0.355079 0.374330 0.437165
+
+
+ k=( 0.666667 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097472 -0.048931 0.061660 0.080855 0.347689
+ 0.348286 0.373447 0.440647
+
+
+ k=( 0.555556 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125889 -0.022066 0.069312 0.107179 0.287584
+ 0.350078 0.385663 0.479191
+
+
+ k=( 0.444444 0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164968 0.019474 0.096626 0.144435 0.306485
+ 0.334058 0.383130 0.402564
+
+
+ k=( 0.333333 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184221 0.040225 0.145710 0.153205 0.288262
+ 0.333300 0.361514 0.402506
+
+
+ k=( 0.222222 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192968 0.061924 0.130827 0.180541 0.301379
+ 0.333593 0.342429 0.428557
+
+
+ k=( 0.111111 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190548 0.070182 0.120218 0.160519 0.293740
+ 0.343034 0.366535 0.389172
+
+
+ k=( 0.000000 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177017 0.046833 0.119016 0.136784 0.261855
+ 0.321397 0.405909 0.417653
+
+
+ k=( -0.111111 0.333333 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153341 0.010428 0.094538 0.121782 0.272504
+ 0.310659 0.405297 0.466393
+
+
+ k=( -0.222222 0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123732 -0.028501 0.074540 0.106716 0.284369
+ 0.353726 0.388663 0.484175
+
+
+ k=( 0.666667 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112184 -0.040890 0.060244 0.109490 0.294662
+ 0.374002 0.427397 0.447928
+
+
+ k=( 0.555556 0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137450 -0.009313 0.062869 0.124939 0.312817
+ 0.354476 0.384366 0.458580
+
+
+ k=( 0.444444 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169975 0.030301 0.084739 0.163069 0.301053
+ 0.367740 0.373546 0.420106
+
+
+ k=( 0.333333 0.222222 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.193049 0.062590 0.131787 0.178346 0.301174
+ 0.335910 0.340847 0.428280
+
+
+ k=( 0.222222 0.222222 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205872 0.086460 0.176999 0.181748 0.279017
+ 0.328028 0.332507 0.438874
+
+
+ k=( 0.111111 0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207410 0.108004 0.160521 0.168107 0.285368
+ 0.332391 0.359309 0.385706
+
+
+ k=( 0.000000 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197526 0.094414 0.142237 0.149380 0.254359
+ 0.336379 0.397163 0.398119
+
+
+ k=( -0.111111 0.222222 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176850 0.044453 0.128860 0.130133 0.257939
+ 0.323683 0.407119 0.421690
+
+
+ k=( -0.222222 0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148068 -0.007989 0.101579 0.126257 0.263203
+ 0.362269 0.397648 0.416521
+
+
+ k=( -0.333333 0.222222 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125305 -0.040036 0.081576 0.131543 0.268440
+ 0.389921 0.403420 0.432843
+
+
+ k=( 0.555556 0.222222 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140642 -0.017237 0.073520 0.144830 0.282208
+ 0.386921 0.391652 0.466430
+
+
+ k=( 0.444444 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164366 0.015745 0.099889 0.143999 0.310254
+ 0.333454 0.379710 0.406286
+
+
+ k=( 0.333333 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190664 0.071766 0.120078 0.158742 0.294271
+ 0.342520 0.365720 0.389311
+
+
+ k=( 0.222222 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207433 0.108613 0.161573 0.166254 0.285660
+ 0.333161 0.358178 0.385017
+
+
+ k=( 0.111111 0.111111 0.222222): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213045 0.121782 0.157145 0.195705 0.312773
+ 0.317127 0.322972 0.399143
+
+
+ k=( 0.000000 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207137 0.100937 0.165593 0.170635 0.287358
+ 0.334452 0.358970 0.384558
+
+
+ k=( -0.111111 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190062 0.064033 0.120844 0.167628 0.291978
+ 0.343826 0.370070 0.388809
+
+
+ k=( -0.222222 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163483 0.011447 0.098807 0.150326 0.303952
+ 0.338472 0.382772 0.408166
+
+
+ k=( -0.333333 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135117 -0.033526 0.092174 0.136538 0.307376
+ 0.324837 0.404001 0.447930
+
+
+ k=( 0.555556 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135830 -0.031837 0.092952 0.134151 0.312525
+ 0.320114 0.404982 0.441953
+
+
+ k=( 0.444444 0.000000 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148462 -0.005370 0.092562 0.132445 0.269483
+ 0.357156 0.396461 0.410171
+
+
+ k=( 0.333333 0.000000 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177117 0.047732 0.118889 0.136060 0.261447
+ 0.321908 0.405096 0.417351
+
+
+ k=( 0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197520 0.094041 0.143553 0.148528 0.254435
+ 0.336154 0.397227 0.397870
+
+
+ k=( 0.111111 0.000000 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207108 0.100178 0.165161 0.172167 0.287119
+ 0.333553 0.359989 0.384990
+
+
+ k=( 0.000000 0.000000 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205254 0.077741 0.179181 0.188599 0.283564
+ 0.328417 0.336846 0.435085
+
+
+ k=( -0.111111 0.000000 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192077 0.052983 0.133765 0.187443 0.305129
+ 0.332347 0.347759 0.425543
+
+
+ k=( -0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168605 0.022147 0.085417 0.171322 0.306958
+ 0.361220 0.376652 0.417545
+
+
+ k=( -0.333333 0.000000 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138985 -0.020980 0.069507 0.152121 0.288609
+ 0.381217 0.386883 0.467505
+
+
+ k=( 0.555556 0.000000 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124755 -0.040091 0.074714 0.138135 0.274945
+ 0.386087 0.395846 0.430782
+
+
+ k=( 0.444444 -0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123568 -0.027822 0.067693 0.112881 0.289855
+ 0.347366 0.389881 0.476984
+
+
+ k=( 0.333333 -0.111111 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153317 0.010252 0.094748 0.121784 0.272670
+ 0.310390 0.405345 0.466202
+
+
+ k=( 0.222222 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176726 0.043269 0.128820 0.131432 0.258503
+ 0.322790 0.407562 0.422291
+
+
+ k=( 0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189933 0.062398 0.121383 0.169150 0.291681
+ 0.343829 0.370942 0.388688
+
+
+ k=( 0.000000 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191990 0.052292 0.133234 0.189231 0.305468
+ 0.330634 0.348712 0.425960
+
+
+ k=( -0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182816 0.030215 0.151200 0.157564 0.291167
+ 0.330130 0.371983 0.403297
+
+
+ k=( -0.222222 -0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163042 0.009009 0.100946 0.149998 0.306634
+ 0.338016 0.380635 0.410276
+
+
+ k=( -0.333333 -0.111111 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134924 -0.017116 0.062567 0.131517 0.319005
+ 0.352540 0.383697 0.457111
+
+
+ k=( -0.444444 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109869 -0.044126 0.054569 0.116627 0.300792
+ 0.370370 0.427441 0.444634
+
+
+ k=( 0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094150 -0.053999 0.059719 0.084787 0.343903
+ 0.354256 0.374565 0.437305
+
+
+ k=( 0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123226 -0.029808 0.075067 0.106976 0.285591
+ 0.352505 0.388549 0.485128
+
+
+ k=( 0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147596 -0.009680 0.101759 0.127354 0.264367
+ 0.360927 0.398094 0.417168
+
+
+ k=( 0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163097 0.009570 0.099090 0.151840 0.304558
+ 0.339873 0.381624 0.407853
+
+
+ k=( 0.000000 -0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168320 0.020506 0.085751 0.172718 0.308431
+ 0.359665 0.377536 0.416945
+
+
+ k=( -0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162877 0.008378 0.100132 0.151659 0.305939
+ 0.339615 0.380579 0.408912
+
+
+ k=( -0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147125 -0.011328 0.102042 0.128256 0.265619
+ 0.359571 0.398733 0.417602
+
+
+ k=( -0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122446 -0.031658 0.074831 0.108407 0.286659
+ 0.351267 0.389669 0.484811
+
+
+ k=( -0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093153 -0.055464 0.059529 0.085496 0.344608
+ 0.353927 0.375025 0.436424
+
+
+ k=( 0.444444 0.666667 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096617 -0.050308 0.061323 0.081785 0.347243
+ 0.349106 0.373876 0.439888
+
+
+ k=( 0.333333 0.666667 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111004 -0.043225 0.060636 0.110284 0.295921
+ 0.373969 0.425177 0.448586
+
+
+ k=( -0.222222 0.333333 -0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124094 -0.042567 0.081787 0.132686 0.269670
+ 0.390340 0.403804 0.431501
+
+
+ k=( 0.111111 -0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134098 -0.035914 0.092089 0.138142 0.308085
+ 0.326454 0.403413 0.446729
+
+
+ k=( 0.000000 -0.333333 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138219 -0.023191 0.069993 0.153163 0.290050
+ 0.381401 0.387014 0.466877
+
+
+ k=( -0.111111 -0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134400 -0.018646 0.062628 0.132611 0.320690
+ 0.351618 0.383718 0.456999
+
+
+ k=( -0.222222 -0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122167 -0.032232 0.074083 0.109616 0.286421
+ 0.351295 0.390892 0.483558
+
+
+ k=( -0.333333 -0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103191 -0.051147 0.063629 0.115930 0.248597
+ 0.340466 0.473304 0.474328
+
+
+ k=( -0.444444 -0.333333 0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087421 -0.062591 0.060014 0.094614 0.279533
+ 0.341075 0.448520 0.458582
+
+
+ k=( 0.444444 0.555556 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125621 -0.022710 0.068679 0.108386 0.287290
+ 0.350083 0.386987 0.477855
+
+
+ k=( 0.333333 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136949 -0.010967 0.062869 0.126301 0.314060
+ 0.354130 0.384186 0.458108
+
+
+ k=( 0.222222 0.555556 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139910 -0.019435 0.073812 0.146160 0.283476
+ 0.387347 0.391635 0.465164
+
+
+ k=( 0.111111 0.555556 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134853 -0.034168 0.092736 0.135860 0.312799
+ 0.322185 0.404463 0.440683
+
+
+ k=( 0.000000 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123575 -0.042556 0.075105 0.138978 0.276310
+ 0.386924 0.395737 0.429468
+
+
+ k=( 0.111111 0.444444 -0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108674 -0.046352 0.054973 0.117218 0.302237
+ 0.370165 0.425576 0.444577
+
+
+ k=( 0.222222 0.444444 -0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092247 -0.056731 0.059155 0.086265 0.344652
+ 0.354548 0.375233 0.435430
+
+
+ k=( 0.333333 0.444444 -0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087522 -0.062453 0.059966 0.094614 0.279544
+ 0.341109 0.447987 0.458974
+
+
+ k=( 0.555556 0.555556 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107275 -0.043340 0.059304 0.116250 0.248977
+ 0.340438 0.465698 0.471687
+
+
+ k=( 0.444444 0.444444 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133967 -0.013125 0.091688 0.112435 0.242312
+ 0.282552 0.478355 0.479608
+
+
+ k=( 0.333333 0.444444 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153964 0.013576 0.095019 0.117982 0.273926
+ 0.310354 0.401437 0.466413
+
+
+ k=( 0.222222 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163956 0.013316 0.101746 0.144420 0.309845
+ 0.333668 0.379815 0.409433
+
+
+ k=( 0.111111 0.444444 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163559 -0.006658 0.128472 0.163339 0.291732
+ 0.336918 0.349307 0.472866
+
+
+ k=( 0.000000 0.444444 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153235 -0.024249 0.131537 0.154968 0.287246
+ 0.333236 0.353592 0.450160
+
+
+ k=( -0.111111 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134346 -0.034886 0.088551 0.141137 0.309752
+ 0.328290 0.399157 0.441072
+
+
+ k=( -0.222222 0.444444 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109394 -0.045287 0.055938 0.115930 0.299233
+ 0.373709 0.426715 0.444047
+
+
+ k=( 0.666667 0.444444 0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085015 -0.065337 0.058132 0.096858 0.281645
+ 0.339112 0.447589 0.458851
+
+
+ k=( 0.555556 0.444444 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105869 -0.045475 0.085101 0.091184 0.267914
+ 0.278178 0.465171 0.535561
+
+
+ k=( 0.444444 0.333333 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154186 0.014824 0.094830 0.116853 0.274320
+ 0.310365 0.400078 0.466704
+
+
+ k=( 0.333333 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177439 0.050845 0.119080 0.132671 0.260200
+ 0.323815 0.404233 0.414962
+
+
+ k=( 0.222222 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190540 0.069948 0.120440 0.160626 0.293814
+ 0.343154 0.366182 0.388868
+
+
+ k=( 0.111111 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192525 0.056709 0.136147 0.179340 0.303749
+ 0.338629 0.342816 0.425289
+
+
+ k=( 0.000000 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183310 0.033762 0.146473 0.158203 0.291891
+ 0.336168 0.363792 0.398013
+
+
+ k=( -0.111111 0.333333 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163527 0.012146 0.096722 0.151475 0.307619
+ 0.340977 0.378532 0.401414
+
+
+ k=( -0.222222 0.333333 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135477 -0.015395 0.062339 0.130387 0.317513
+ 0.352832 0.384150 0.457788
+
+
+ k=( -0.333333 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110839 -0.042926 0.057546 0.112980 0.299868
+ 0.367881 0.425660 0.447993
+
+
+ k=( 0.555556 0.333333 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124656 -0.025681 0.071767 0.106995 0.289835
+ 0.348724 0.384476 0.483078
+
+
+ k=( 0.444444 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164342 0.015432 0.100860 0.143310 0.309842
+ 0.332721 0.380352 0.408034
+
+
+ k=( 0.333333 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190661 0.071673 0.120169 0.158779 0.294300
+ 0.342569 0.365582 0.389198
+
+
+ k=( 0.222222 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207458 0.109355 0.162557 0.164314 0.285926
+ 0.334091 0.356951 0.384360
+
+
+ k=( 0.111111 0.222222 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213099 0.123803 0.156559 0.193643 0.312081
+ 0.318932 0.321864 0.398998
+
+
+ k=( 0.000000 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207224 0.103160 0.163581 0.170044 0.287201
+ 0.335034 0.357771 0.384133
+
+
+ k=( -0.111111 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190186 0.065643 0.120278 0.166230 0.292307
+ 0.343712 0.369131 0.388841
+
+
+ k=( -0.222222 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163646 0.012107 0.099589 0.148669 0.304608
+ 0.336846 0.382890 0.409574
+
+
+ k=( -0.333333 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135281 -0.033280 0.093602 0.134788 0.308051
+ 0.323019 0.405953 0.447793
+
+
+ k=( 0.555556 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135841 -0.031965 0.094407 0.132724 0.312951
+ 0.318482 0.406822 0.442852
+
+
+ k=( 0.444444 0.111111 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164095 -0.004659 0.128357 0.161824 0.290864
+ 0.335934 0.349019 0.473619
+
+
+ k=( 0.333333 0.111111 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192719 0.058619 0.135846 0.177476 0.302883
+ 0.339511 0.341354 0.425855
+
+
+ k=( 0.222222 0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213152 0.125775 0.156341 0.191244 0.312131
+ 0.320050 0.320756 0.398806
+
+
+ k=( 0.111111 0.111111 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222685 0.162994 0.191031 0.196224 0.293747
+ 0.311782 0.315370 0.365314
+
+
+ k=( 0.000000 0.111111 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220648 0.163575 0.176759 0.187262 0.283108
+ 0.331961 0.335723 0.356944
+
+
+ k=( -0.111111 0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207154 0.101567 0.159981 0.176468 0.285393
+ 0.330991 0.362782 0.386982
+
+
+ k=( -0.222222 0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183295 0.033438 0.148895 0.157034 0.288994
+ 0.328880 0.371069 0.405580
+
+
+ k=( -0.333333 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153674 -0.023239 0.140147 0.145902 0.283968
+ 0.326669 0.361997 0.457094
+
+
+ k=( 0.555556 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140537 -0.042906 0.130208 0.150428 0.283954
+ 0.328005 0.353075 0.504342
+
+
+ k=( 0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153922 -0.022245 0.131001 0.154286 0.286262
+ 0.331694 0.353684 0.451363
+
+
+ k=( 0.333333 0.000000 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183538 0.035340 0.145585 0.157766 0.290885
+ 0.335098 0.363610 0.399128
+
+
+ k=( 0.222222 0.000000 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207281 0.104599 0.162301 0.169817 0.286858
+ 0.334655 0.357643 0.384140
+
+
+ k=( 0.111111 0.000000 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220647 0.162488 0.178783 0.186432 0.283067
+ 0.332582 0.334985 0.356886
+
+
+ k=( 0.000000 0.000000 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222553 0.152071 0.194845 0.205395 0.299402
+ 0.308612 0.314663 0.362753
+
+
+ k=( -0.111111 0.000000 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212881 0.117063 0.156859 0.202950 0.309996
+ 0.317425 0.325255 0.399500
+
+
+ k=( -0.222222 0.000000 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192303 0.055433 0.131286 0.188136 0.303766
+ 0.329554 0.347909 0.427257
+
+
+ k=( -0.333333 0.000000 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163565 -0.006152 0.121908 0.171488 0.292380
+ 0.335050 0.345052 0.474842
+
+
+ k=( -0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140253 -0.043220 0.122418 0.159330 0.286066
+ 0.331800 0.344747 0.503677
+
+
+ k=( 0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135165 -0.032798 0.087319 0.141262 0.308396
+ 0.328377 0.397784 0.442424
+
+
+ k=( 0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163728 0.013295 0.095720 0.151698 0.306273
+ 0.341230 0.379625 0.400135
+
+
+ k=( 0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190180 0.065518 0.120388 0.166308 0.292345
+ 0.343767 0.368942 0.388642
+
+
+ k=( 0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207091 0.099977 0.161275 0.176983 0.285787
+ 0.331219 0.362817 0.386719
+
+
+ k=( 0.000000 -0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212825 0.115322 0.157465 0.204797 0.310054
+ 0.316442 0.326203 0.399523
+
+
+ k=( -0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207029 0.098480 0.162647 0.177278 0.286202
+ 0.331524 0.362824 0.386490
+
+
+ k=( -0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190053 0.063843 0.121005 0.167760 0.292035
+ 0.343909 0.369780 0.388484
+
+
+ k=( -0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163541 0.012323 0.095849 0.152728 0.305215
+ 0.342107 0.380195 0.400432
+
+
+ k=( -0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135012 -0.033173 0.087298 0.141634 0.307705
+ 0.329001 0.397653 0.443480
+
+
+ k=( -0.444444 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110217 -0.043595 0.055034 0.115992 0.299267
+ 0.372168 0.428158 0.444183
+
+
+ k=( -0.333333 0.222222 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135457 -0.015482 0.062404 0.130417 0.317379
+ 0.353225 0.383845 0.457518
+
+
+ k=( -0.222222 0.222222 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163426 0.010860 0.100687 0.148521 0.305906
+ 0.336648 0.381799 0.410627
+
+
+ k=( -0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183056 0.031808 0.149798 0.157593 0.290039
+ 0.329431 0.371612 0.404439
+
+
+ k=( 0.000000 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192103 0.053493 0.132019 0.189592 0.304754
+ 0.329218 0.348816 0.426844
+
+
+ k=( 0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189930 0.062330 0.121439 0.169202 0.291700
+ 0.343858 0.370837 0.388565
+
+
+ k=( 0.222222 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176605 0.042165 0.129301 0.132092 0.259074
+ 0.321955 0.408195 0.422720
+
+
+ k=( -0.333333 -0.222222 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153077 0.008971 0.095232 0.122647 0.272422
+ 0.310227 0.406674 0.466092
+
+
+ k=( -0.444444 -0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123289 -0.028683 0.068470 0.112871 0.288352
+ 0.348806 0.390902 0.477038
+
+
+ k=( 0.555556 0.333333 -0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084881 -0.065507 0.058178 0.096860 0.281634
+ 0.339080 0.448094 0.458486
+
+
+ k=( -0.333333 0.333333 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109965 -0.044750 0.058554 0.112934 0.299740
+ 0.369492 0.424130 0.448278
+
+
+ k=( -0.222222 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134432 -0.035424 0.094930 0.134664 0.309495
+ 0.322789 0.407251 0.446449
+
+
+ k=( -0.111111 0.333333 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152969 -0.025277 0.139958 0.147396 0.284957
+ 0.327546 0.362487 0.455914
+
+
+ k=( 0.000000 0.333333 -0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163016 -0.008180 0.122418 0.172586 0.293284
+ 0.336248 0.345125 0.474879
+
+
+ k=( 0.111111 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163147 0.010233 0.096917 0.153577 0.305476
+ 0.342679 0.379672 0.402084
+
+
+ k=( 0.222222 0.333333 -0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152852 0.007836 0.095493 0.123565 0.272080
+ 0.310208 0.407942 0.466200
+
+
+ k=( 0.333333 0.333333 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132477 -0.018219 0.096541 0.112135 0.241321
+ 0.282289 0.481733 0.486955
+
+
+ k=( 0.444444 0.333333 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103907 -0.048996 0.084493 0.093827 0.266423
+ 0.279048 0.470732 0.536279
+
+
+ k=( 0.444444 0.555556 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105476 -0.046203 0.085103 0.091617 0.267606
+ 0.278352 0.466345 0.535783
+
+
+ k=( 0.333333 0.555556 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123955 -0.027657 0.072987 0.107175 0.289629
+ 0.348996 0.385294 0.484147
+
+
+ k=( 0.222222 0.555556 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134870 -0.034431 0.095586 0.133069 0.313377
+ 0.319205 0.408008 0.442585
+
+
+ k=( 0.111111 0.555556 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139373 -0.045423 0.130207 0.151790 0.284867
+ 0.328970 0.353440 0.505315
+
+
+ k=( 0.000000 0.444444 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139083 -0.045744 0.122860 0.160193 0.286990
+ 0.333681 0.344231 0.504559
+
+
+ k=( 0.111111 0.444444 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134028 -0.035640 0.088488 0.141899 0.308330
+ 0.329565 0.398834 0.443286
+
+
+ k=( 0.222222 0.444444 -0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122577 -0.030591 0.069570 0.113061 0.288206
+ 0.349086 0.391631 0.478198
+
+
+ k=( 0.333333 0.444444 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103505 -0.049692 0.084494 0.094205 0.266138
+ 0.279234 0.471802 0.536220
+
+
+ k=( 0.444444 0.444444 -0.111111): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082577 -0.073240 0.084194 0.105419 0.236022
+ 0.268057 0.540734 0.551820
+
+
+ k=( 0.444444 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108813 -0.046955 0.104084 0.106162 0.228712
+ 0.243581 0.544758 0.544920
+
+
+ k=( 0.333333 0.444444 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132951 -0.016433 0.092451 0.114498 0.243347
+ 0.280854 0.478919 0.485049
+
+
+ k=( 0.222222 0.444444 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147836 -0.008182 0.096195 0.131336 0.267954
+ 0.358388 0.396532 0.413802
+
+
+ k=( 0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153120 -0.024696 0.134003 0.152935 0.286284
+ 0.330060 0.358103 0.452363
+
+
+ k=( 0.000000 0.444444 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149637 -0.040271 0.158546 0.169600 0.261336
+ 0.324297 0.337391 0.491000
+
+
+ k=( -0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139198 -0.045614 0.125173 0.157519 0.286060
+ 0.330570 0.349193 0.504762
+
+
+ k=( 0.222222 0.555556 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123756 -0.042614 0.077515 0.136860 0.273347
+ 0.388055 0.399760 0.429886
+
+
+ k=( 0.333333 0.555556 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103733 -0.049624 0.060125 0.118354 0.250895
+ 0.338496 0.468005 0.474282
+
+
+ k=( 0.555556 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079709 -0.076171 0.082126 0.107523 0.238141
+ 0.266011 0.539617 0.551496
+
+
+ k=( 0.444444 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133252 -0.015396 0.091472 0.114555 0.243552
+ 0.280890 0.477957 0.483859
+
+
+ k=( 0.333333 0.333333 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159764 0.022045 0.117956 0.120291 0.233694
+ 0.280190 0.469385 0.469709
+
+
+ k=( 0.222222 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176885 0.045091 0.122739 0.135239 0.260542
+ 0.321851 0.405854 0.420127
+
+
+ k=( 0.111111 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183202 0.032889 0.148148 0.157763 0.291169
+ 0.332785 0.367582 0.400498
+
+
+ k=( 0.000000 0.333333 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178494 0.010369 0.165019 0.176110 0.268752
+ 0.329257 0.341962 0.491051
+
+
+ k=( -0.111111 0.333333 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163239 -0.007527 0.124297 0.169447 0.292536
+ 0.336005 0.347385 0.472819
+
+
+ k=( -0.222222 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138910 -0.021610 0.071191 0.150740 0.287037
+ 0.383656 0.389292 0.465443
+
+
+ k=( -0.333333 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110249 -0.042469 0.046971 0.131316 0.265261
+ 0.417048 0.440396 0.461406
+
+
+ k=( 0.555556 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104604 -0.048000 0.059254 0.118419 0.250972
+ 0.338476 0.466572 0.473702
+
+
+ k=( 0.444444 0.222222 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148366 -0.006000 0.094200 0.131531 0.268072
+ 0.358454 0.395995 0.411945
+
+
+ k=( 0.333333 0.222222 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177053 0.046861 0.120728 0.135300 0.260758
+ 0.322200 0.405008 0.418648
+
+
+ k=( 0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197516 0.093821 0.144639 0.147717 0.254481
+ 0.336021 0.397379 0.397606
+
+
+ k=( 0.111111 0.222222 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207167 0.101581 0.163555 0.172292 0.286731
+ 0.333153 0.359927 0.385067
+
+
+ k=( 0.000000 0.222222 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205379 0.079450 0.177333 0.188795 0.282513
+ 0.326950 0.337396 0.435838
+
+
+ k=( -0.111111 0.222222 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192276 0.054910 0.133022 0.186054 0.304040
+ 0.332470 0.347133 0.425964
+
+
+ k=( -0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168888 0.023847 0.085017 0.169952 0.305408
+ 0.362895 0.375766 0.418151
+
+
+ k=( -0.333333 0.222222 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139326 -0.020178 0.070086 0.150918 0.287074
+ 0.382230 0.388167 0.466728
+
+
+ k=( 0.555556 0.222222 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124848 -0.040115 0.075909 0.137086 0.273439
+ 0.386682 0.397891 0.430940
+
+
+ k=( 0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153867 -0.022468 0.132201 0.153302 0.285775
+ 0.330088 0.355979 0.452442
+
+
+ k=( 0.333333 0.111111 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183485 0.034897 0.146448 0.157520 0.290520
+ 0.333383 0.365558 0.400358
+
+
+ k=( 0.222222 0.111111 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207253 0.103776 0.162514 0.170731 0.286626
+ 0.333670 0.358783 0.384642
+
+
+ k=( 0.111111 0.111111 0.000000): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220646 0.161926 0.180114 0.185727 0.283042
+ 0.333356 0.334142 0.356851
+
+
+ k=( 0.000000 0.111111 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222579 0.154110 0.192582 0.205307 0.297997
+ 0.308242 0.316001 0.363263
+
+
+ k=( -0.111111 0.111111 0.000000): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212937 0.118957 0.156047 0.201200 0.309629
+ 0.318887 0.324114 0.399458
+
+
+ k=( -0.222222 0.111111 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192389 0.056160 0.131756 0.186386 0.303393
+ 0.331111 0.347159 0.426792
+
+
+ k=( -0.333333 0.111111 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163675 -0.005824 0.122829 0.169935 0.291995
+ 0.334877 0.346243 0.473818
+
+
+ k=( -0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140309 -0.043156 0.123552 0.158015 0.285592
+ 0.330263 0.347223 0.503742
+
+
+ k=( -0.444444 0.000000 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150597 -0.037987 0.157586 0.169432 0.260578
+ 0.323068 0.336766 0.490121
+
+
+ k=( -0.333333 0.000000 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178867 0.012148 0.163957 0.175860 0.267929
+ 0.328053 0.341366 0.491121
+
+
+ k=( -0.222222 0.000000 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205503 0.081186 0.176026 0.188363 0.281540
+ 0.326169 0.337249 0.436587
+
+
+ k=( -0.111111 0.000000 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222606 0.156266 0.190778 0.204595 0.296717
+ 0.308457 0.316680 0.363762
+
+
+ k=( 0.000000 0.000000 0.000000): 259 3-d basis functions
+ the 8 eigenvalues are:
+ -0.228431 0.198309 0.203900 0.215992 0.293993
+ 0.300755 0.304267 0.321009
+
+
+ fermi energy and band-weighting factors:
+
+FERMIE:
+ first approx. to ef (T=0) : 0.215992 htr (energy of the highest occ. eigenvalue)
+ number of occ. states (T=0) : 1460
+ first approx. to seigv (T=0) : 0.176433 htr
+ sum of weights of occ. states : 4.000000
+ sum of semicore eigenvalues : 0.000000 htr
+ sum of semicore charge : 0.000000 e
+
+
+
+FERHIS: Fermi-Energy by histogram:
+
+ bandgap : 0.012008 htr
+ charge neutrality (T=0) : 0.000000 (zero if the highest occ. eigenvalue is "entirely" occupied)
+
+ EF_NEWTON: Adjust Fermi-Energy by Newton-Method.
+
+ Number of iterations needed : 4
+ The error in the weight is : 0.81881E-14
+ The error in ef is : -0.58828E-12 htr
+
+
+ --> new fermi energy : 0.221268 htr
+ valence charge : 8.000000 e
+ actual charge blw ef-8kt : 7.997257 e
+ actual charge blw ef+8kt : 8.000000 e
+ number of occ. states : 1463
+ sum of the valence weights : 4.000000
+ entropy : 0.000200 *kb htr/K = 0.00000 htr/K
+
+ sum of val. single particle energies: 0.1764332700 htr
+
+
+
+ valence density: spin= 1
+
+ l-like charge
+ atom s p d f total
+ --> 1 0.89050 1.17095 0.08212 0.00603 2.15119
+ --> 2 0.89050 1.17095 0.08212 0.00603 2.15119
+ Energy Parameters for spin: 1
+ Max. mismatch of energy parameters: 0.000000
+
+ energy parameters for window 1
+ atom s p d f
+ --> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+ --> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+
+ total charge for spin 1= 8.000000
+ interst. charge = 3.697620
+ mt charge= 2.151190 2.151190
+
+ total charge = 8.000000
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7107 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0872 4.
+ atom type 1 (spin 1)
+ kinetic energy= 0.285372374745E+03 sum of the eigenvalues= -0.158399838010E+03
+ 0.00178911 electrons lost from core.
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7107 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0872 4.
+ atom type 2 (spin 1)
+ kinetic energy= 0.285372374769E+03 sum of the eigenvalues= -0.158399838098E+03
+ 0.00178911 electrons lost from core.
+
+ alpha= 1.39394 acoff= 0.09674
+
+ alpha= 1.39394 acoff= 0.09674
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701098
+ mt charge= 12.149451 12.149451
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701098
+ mt charge= 12.149451 12.149451
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+
+ t o t a l e n e r g y
+
+ sum of eigenvalues = -316.6232428384
+
+ density-coulomb potential int -844.4026804395
+
+ density-effective potential i -898.3128449249
+
+ charge density-ex.-corr.energ -41.7445065756
+
+ FORCES: EQUATION A3 FOR ATOM TYPE 1
+ FX_A3= -0.013531 0.000000 FY_A3= -0.008920 0.000000 FZ_A3= -0.004206 0.000000
+ FORCES: EQUATION A3 FOR ATOM TYPE 2
+ FX_A3= 0.013531 0.000000 FY_A3= 0.008921 0.000000 FZ_A3= 0.004206 0.000000
+
+ el.-nucl. inter. diff. m.t. 342.2718164028
+
+ Madelung term for atom type: -6.6358334450
+
+ el.-nucl. inter. diff. m.t. 342.2718162910
+
+ Madelung term for atom type: -6.6358334849
+
+
+ ----> total energy= -580.0715443326 htr
+
+ ***** TOTAL FORCES ON ATOMS *****
+
+ TOTAL FORCE FOR ATOM TYPE= 1 X= 1.292 Y= 1.292 Z= 1.292
+ FX_TOT=-0.013531 FY_TOT=-0.008920 FZ_TOT=-0.004206
+ TOTAL FORCE FOR ATOM TYPE= 2 X= -1.369 Y= -1.344 Z= -1.318
+ FX_TOT= 0.013531 FY_TOT= 0.008921 FZ_TOT= 0.004206
+eps_force= 0.00001max= 0.00001
+
+
+ ---->(tkb*entropy) TS= 0.0000001997 htr
+
+
+ ----> free energy= -580.0715445323 htr
+
+
+ extrapolation for T->0
+ ----> total electron energy= -580.0715444324 htr
+ wrtdop title:alpha Si ordered*
+ wrtdop title:alpha Si ordered*
+ <vi|w|Fm> for it 2 0.010750
+ <vi|w|Fm> for it 3 -0.022969
+ <vi|w|Fm> for it 4 -0.006097
+ <vi|w|Fm> for it 5 -0.071603
+ <vi|w|Fm> for it 6 0.054028
+ <vi|w|Fm> for it 7 -0.004106
+ <vi|w|Fm> for it 8 1.683568
+ <vi|w|Fm> for it 9 5.555367
+
+----> distance of charge densities for spin 1 it= 10: 0.000324 me/bohr**3
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701123
+ mt charge= 12.149439 12.149439
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701123
+ mt charge= 12.149439 12.149439
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+ ******* it= 10 is completed********
+
+
+
+ it= 11
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701123
+ mt charge= 12.149439 12.149439
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701123
+ mt charge= 12.149439 12.149439
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+ p o t e n t i a l g e n e r a t o r
+
+
+ multipole moments for atom type= 1
+
+ l m original plane wave
+ 0 0 -0.52203E+00 0.00000E+00 0.77848E+00 -0.17222E-14
+ 1 0 0.16734E-02 0.00000E+00 0.14128E-02 -0.78878E-15
+ 1 1 -0.49363E-02 0.31539E-02 -0.40564E-02 0.25989E-02
+ 1 -1 0.49363E-02 0.31539E-02 0.40564E-02 0.25989E-02
+ 1 1 -0.49363E-02 0.31539E-02 -0.40564E-02 0.25989E-02
+ 1 -1 0.49363E-02 0.31539E-02 0.40564E-02 0.25989E-02
+ 2 0 0.52203E-03 0.00000E+00 0.49874E-03 0.47724E-16
+ 2 1 0.12345E-01 -0.18689E-01 0.11743E-01 -0.17750E-01
+ 2 -1 -0.12345E-01 -0.18689E-01 -0.11743E-01 -0.17750E-01
+ 2 2 -0.29032E-03 0.58683E-02 -0.27746E-03 0.56342E-02
+ 2 -2 -0.29032E-03 -0.58683E-02 -0.27746E-03 -0.56342E-02
+ 2 1 0.12345E-01 -0.18689E-01 0.11743E-01 -0.17750E-01
+ 2 -1 -0.12345E-01 -0.18689E-01 -0.11743E-01 -0.17750E-01
+ 2 2 -0.29032E-03 0.58683E-02 -0.27746E-03 0.56342E-02
+ 2 -2 -0.29032E-03 -0.58683E-02 -0.27746E-03 -0.56342E-02
+ 3 0 -0.84951E-02 0.00000E+00 -0.82482E-02 -0.11286E-14
+ 3 1 -0.10735E-01 0.72029E-02 -0.10356E-01 0.69545E-02
+ 3 -1 0.10735E-01 0.72029E-02 0.10356E-01 0.69545E-02
+ 3 2 -0.55441E-05 0.46967E+00 -0.47337E-05 0.46255E+00
+ 3 -2 -0.55441E-05 -0.46967E+00 -0.47337E-05 -0.46255E+00
+ 3 3 0.13842E-01 0.92681E-02 0.13355E-01 0.89518E-02
+ 3 -3 -0.13842E-01 0.92681E-02 -0.13355E-01 0.89518E-02
+ 3 1 -0.10735E-01 0.72029E-02 -0.10356E-01 0.69545E-02
+ 3 -1 0.10735E-01 0.72029E-02 0.10356E-01 0.69545E-02
+ 3 2 -0.55441E-05 0.46967E+00 -0.47337E-05 0.46255E+00
+ 3 -2 -0.55441E-05 -0.46967E+00 -0.47337E-05 -0.46255E+00
+ 3 3 0.13842E-01 0.92681E-02 0.13355E-01 0.89518E-02
+ 3 -3 -0.13842E-01 0.92681E-02 -0.13355E-01 0.89518E-02
+ 4 0 -0.27309E+00 0.00000E+00 -0.26912E+00 0.11269E-14
+ 4 1 0.34673E-03 -0.37983E-03 0.41297E-03 -0.48743E-03
+ 4 -1 -0.34673E-03 -0.37983E-03 -0.41297E-03 -0.48743E-03
+ 4 2 -0.31490E-03 -0.10924E-02 -0.30580E-03 -0.11522E-02
+ 4 -2 -0.31490E-03 0.10924E-02 -0.30580E-03 0.11522E-02
+ 4 3 0.83829E-03 0.96001E-03 0.10181E-02 0.12473E-02
+ 4 -3 -0.83829E-03 0.96001E-03 -0.10181E-02 0.12473E-02
+ 4 4 -0.16268E+00 -0.84931E-05 -0.16032E+00 -0.79846E-05
+ 4 -4 -0.16268E+00 0.84931E-05 -0.16032E+00 0.79846E-05
+ 4 1 0.34673E-03 -0.37983E-03 0.41297E-03 -0.48743E-03
+ 4 -1 -0.34673E-03 -0.37983E-03 -0.41297E-03 -0.48743E-03
+ 4 2 -0.31490E-03 -0.10924E-02 -0.30580E-03 -0.11522E-02
+ 4 -2 -0.31490E-03 0.10924E-02 -0.30580E-03 0.11522E-02
+ 4 3 0.83829E-03 0.96001E-03 0.10181E-02 0.12473E-02
+ 4 -3 -0.83829E-03 0.96001E-03 -0.10181E-02 0.12473E-02
+ 4 4 -0.16268E+00 -0.84931E-05 -0.16032E+00 -0.79846E-05
+ 4 -4 -0.16268E+00 0.84931E-05 -0.16032E+00 0.79846E-05
+ 5 0 0.53227E-02 0.00000E+00 0.52639E-02 -0.79220E-15
+ 5 1 0.43741E-02 -0.27153E-02 0.42146E-02 -0.26120E-02
+ 5 -1 -0.43741E-02 -0.27153E-02 -0.42146E-02 -0.26120E-02
+ 5 2 0.77404E-05 0.61508E-03 0.76072E-05 0.60124E-03
+ 5 -2 0.77404E-05 -0.61508E-03 0.76072E-05 -0.60124E-03
+ 5 3 0.17819E-01 0.11793E-01 0.17488E-01 0.11571E-01
+ 5 -3 -0.17819E-01 0.11793E-01 -0.17488E-01 0.11571E-01
+ 5 4 -0.46733E-02 -0.48301E-03 -0.45589E-02 -0.47201E-03
+ 5 -4 -0.46733E-02 0.48301E-03 -0.45589E-02 0.47201E-03
+ 5 5 -0.37256E-02 0.26169E-02 -0.37317E-02 0.26183E-02
+ 5 -5 0.37256E-02 0.26169E-02 0.37317E-02 0.26183E-02
+ 5 1 0.43741E-02 -0.27153E-02 0.42146E-02 -0.26120E-02
+ 5 -1 -0.43741E-02 -0.27153E-02 -0.42146E-02 -0.26120E-02
+ 5 2 0.77404E-05 0.61508E-03 0.76072E-05 0.60124E-03
+ 5 -2 0.77404E-05 -0.61508E-03 0.76072E-05 -0.60124E-03
+ 5 3 0.17819E-01 0.11793E-01 0.17488E-01 0.11571E-01
+ 5 -3 -0.17819E-01 0.11793E-01 -0.17488E-01 0.11571E-01
+ 5 4 -0.46733E-02 -0.48301E-03 -0.45589E-02 -0.47201E-03
+ 5 -4 -0.46733E-02 0.48301E-03 -0.45589E-02 0.47201E-03
+ 5 5 -0.37256E-02 0.26169E-02 -0.37317E-02 0.26183E-02
+ 5 -5 0.37256E-02 0.26169E-02 0.37317E-02 0.26183E-02
+ 6 0 0.10281E+00 0.00000E+00 0.10175E+00 0.12448E-14
+ 6 1 -0.64037E-02 0.97171E-02 -0.63485E-02 0.96351E-02
+ 6 -1 0.64037E-02 0.97171E-02 0.63485E-02 0.96351E-02
+ 6 2 0.11842E-03 -0.60789E-02 0.11734E-03 -0.60169E-02
+ 6 -2 0.11842E-03 0.60789E-02 0.11734E-03 0.60169E-02
+ 6 3 -0.42896E-02 -0.62275E-02 -0.42487E-02 -0.61688E-02
+ 6 -3 0.42896E-02 -0.62275E-02 0.42487E-02 -0.61688E-02
+ 6 4 -0.19311E+00 -0.54785E-05 -0.19112E+00 -0.55813E-05
+ 6 -4 -0.19311E+00 0.54785E-05 -0.19112E+00 0.55813E-05
+ 6 5 -0.97090E-02 0.14433E-01 -0.96199E-02 0.14303E-01
+ 6 -5 0.97090E-02 0.14433E-01 0.96199E-02 0.14303E-01
+ 6 6 0.17606E-03 -0.20775E-02 0.17447E-03 -0.20574E-02
+ 6 -6 0.17606E-03 0.20775E-02 0.17447E-03 0.20574E-02
+ 6 1 -0.64037E-02 0.97171E-02 -0.63485E-02 0.96351E-02
+ 6 -1 0.64037E-02 0.97171E-02 0.63485E-02 0.96351E-02
+ 6 2 0.11842E-03 -0.60789E-02 0.11734E-03 -0.60169E-02
+ 6 -2 0.11842E-03 0.60789E-02 0.11734E-03 0.60169E-02
+ 6 3 -0.42896E-02 -0.62275E-02 -0.42487E-02 -0.61688E-02
+ 6 -3 0.42896E-02 -0.62275E-02 0.42487E-02 -0.61688E-02
+ 6 4 -0.19311E+00 -0.54785E-05 -0.19112E+00 -0.55813E-05
+ 6 -4 -0.19311E+00 0.54785E-05 -0.19112E+00 0.55813E-05
+ 6 5 -0.97090E-02 0.14433E-01 -0.96199E-02 0.14303E-01
+ 6 -5 0.97090E-02 0.14433E-01 0.96199E-02 0.14303E-01
+ 6 6 0.17606E-03 -0.20775E-02 0.17447E-03 -0.20574E-02
+ 6 -6 0.17606E-03 0.20775E-02 0.17447E-03 0.20574E-02
+ 7 0 0.24634E-02 0.00000E+00 0.24470E-02 0.46439E-14
+ 7 1 0.51583E-02 -0.35462E-02 0.51443E-02 -0.35369E-02
+ 7 -1 -0.51583E-02 -0.35462E-02 -0.51443E-02 -0.35369E-02
+ 7 2 0.24196E-05 -0.12872E+00 0.24103E-05 -0.12877E+00
+ 7 -2 0.24196E-05 0.12872E+00 0.24103E-05 0.12877E+00
+ 7 3 -0.12546E-02 -0.85864E-03 -0.12389E-02 -0.84826E-03
+ 7 -3 0.12546E-02 -0.85864E-03 0.12389E-02 -0.84826E-03
+ 7 4 0.24426E-02 -0.36116E-03 0.24430E-02 -0.36205E-03
+ 7 -4 0.24426E-02 0.36116E-03 0.24430E-02 0.36205E-03
+ 7 5 -0.27217E-02 0.18618E-02 -0.27406E-02 0.18745E-02
+ 7 -5 0.27217E-02 0.18618E-02 0.27406E-02 0.18745E-02
+ 7 6 0.43102E-05 -0.11779E+00 0.42430E-05 -0.11784E+00
+ 7 -6 0.43102E-05 0.11779E+00 0.42430E-05 0.11784E+00
+ 7 7 -0.47000E-02 -0.32246E-02 -0.46771E-02 -0.32094E-02
+ 7 -7 0.47000E-02 -0.32246E-02 0.46771E-02 -0.32094E-02
+ 7 1 0.51583E-02 -0.35462E-02 0.51443E-02 -0.35369E-02
+ 7 -1 -0.51583E-02 -0.35462E-02 -0.51443E-02 -0.35369E-02
+ 7 2 0.24196E-05 -0.12872E+00 0.24103E-05 -0.12877E+00
+ 7 -2 0.24196E-05 0.12872E+00 0.24103E-05 0.12877E+00
+ 7 3 -0.12546E-02 -0.85864E-03 -0.12389E-02 -0.84826E-03
+ 7 -3 0.12546E-02 -0.85864E-03 0.12389E-02 -0.84826E-03
+ 7 4 0.24426E-02 -0.36116E-03 0.24430E-02 -0.36205E-03
+ 7 -4 0.24426E-02 0.36116E-03 0.24430E-02 0.36205E-03
+ 7 5 -0.27217E-02 0.18618E-02 -0.27406E-02 0.18745E-02
+ 7 -5 0.27217E-02 0.18618E-02 0.27406E-02 0.18745E-02
+ 7 6 0.43102E-05 -0.11779E+00 0.42430E-05 -0.11784E+00
+ 7 -6 0.43102E-05 0.11779E+00 0.42430E-05 0.11784E+00
+ 7 7 -0.47000E-02 -0.32246E-02 -0.46771E-02 -0.32094E-02
+ 7 -7 0.47000E-02 -0.32246E-02 0.46771E-02 -0.32094E-02
+ 8 0 0.52639E-01 0.00000E+00 0.56884E-01 -0.11307E-14
+ 8 1 0.59078E-03 -0.93560E-03 0.52869E-03 -0.83481E-03
+ 8 -1 -0.59078E-03 -0.93560E-03 -0.52869E-03 -0.83481E-03
+ 8 2 0.10441E-03 0.31322E-02 0.11463E-03 0.34711E-02
+ 8 -2 0.10441E-03 -0.31322E-02 0.11463E-03 -0.34711E-02
+ 8 3 -0.88130E-03 -0.12356E-02 -0.11224E-02 -0.16027E-02
+ 8 -3 0.88130E-03 -0.12356E-02 0.11224E-02 -0.16027E-02
+ 8 4 0.19351E-01 0.86408E-05 0.20943E-01 0.86865E-05
+ 8 -4 0.19351E-01 -0.86408E-05 0.20943E-01 -0.86865E-05
+ 8 5 -0.56796E-02 0.85180E-02 -0.61399E-02 0.92027E-02
+ 8 -5 0.56796E-02 0.85180E-02 0.61399E-02 0.92027E-02
+ 8 6 0.32653E-03 -0.14341E-02 0.33085E-03 -0.14897E-02
+ 8 -6 0.32653E-03 0.14341E-02 0.33085E-03 0.14897E-02
+ 8 7 -0.33965E-02 -0.50343E-02 -0.38738E-02 -0.57562E-02
+ 8 -7 0.33965E-02 -0.50343E-02 0.38738E-02 -0.57562E-02
+ 8 8 0.29790E-01 -0.13934E-05 0.32204E-01 -0.21264E-05
+ 8 -8 0.29790E-01 0.13934E-05 0.32204E-01 0.21264E-05
+ 8 1 0.59078E-03 -0.93560E-03 0.52869E-03 -0.83481E-03
+ 8 -1 -0.59078E-03 -0.93560E-03 -0.52869E-03 -0.83481E-03
+ 8 2 0.10441E-03 0.31322E-02 0.11463E-03 0.34711E-02
+ 8 -2 0.10441E-03 -0.31322E-02 0.11463E-03 -0.34711E-02
+ 8 3 -0.88130E-03 -0.12356E-02 -0.11224E-02 -0.16027E-02
+ 8 -3 0.88130E-03 -0.12356E-02 0.11224E-02 -0.16027E-02
+ 8 4 0.19351E-01 0.86408E-05 0.20943E-01 0.86865E-05
+ 8 -4 0.19351E-01 -0.86408E-05 0.20943E-01 -0.86865E-05
+ 8 5 -0.56796E-02 0.85180E-02 -0.61399E-02 0.92027E-02
+ 8 -5 0.56796E-02 0.85180E-02 0.61399E-02 0.92027E-02
+ 8 6 0.32653E-03 -0.14341E-02 0.33085E-03 -0.14897E-02
+ 8 -6 0.32653E-03 0.14341E-02 0.33085E-03 0.14897E-02
+ 8 7 -0.33965E-02 -0.50343E-02 -0.38738E-02 -0.57562E-02
+ 8 -7 0.33965E-02 -0.50343E-02 0.38738E-02 -0.57562E-02
+ 8 8 0.29790E-01 -0.13934E-05 0.32204E-01 -0.21264E-05
+ 8 -8 0.29790E-01 0.13934E-05 0.32204E-01 0.21264E-05
+
+ multipole moments for atom type= 2
+
+ l m original plane wave
+ 0 0 -0.52203E+00 0.00000E+00 0.77848E+00 -0.11929E-14
+ 1 0 -0.16734E-02 0.00000E+00 -0.14128E-02 0.47099E-15
+ 1 1 0.49363E-02 -0.31539E-02 0.40564E-02 -0.25989E-02
+ 1 -1 -0.49363E-02 -0.31539E-02 -0.40564E-02 -0.25989E-02
+ 1 1 0.49363E-02 -0.31539E-02 0.40564E-02 -0.25989E-02
+ 1 -1 -0.49363E-02 -0.31539E-02 -0.40564E-02 -0.25989E-02
+ 2 0 0.52202E-03 0.00000E+00 0.49874E-03 -0.25804E-16
+ 2 1 0.12345E-01 -0.18689E-01 0.11743E-01 -0.17750E-01
+ 2 -1 -0.12345E-01 -0.18689E-01 -0.11743E-01 -0.17750E-01
+ 2 2 -0.29035E-03 0.58684E-02 -0.27748E-03 0.56342E-02
+ 2 -2 -0.29035E-03 -0.58684E-02 -0.27748E-03 -0.56342E-02
+ 2 1 0.12345E-01 -0.18689E-01 0.11743E-01 -0.17750E-01
+ 2 -1 -0.12345E-01 -0.18689E-01 -0.11743E-01 -0.17750E-01
+ 2 2 -0.29035E-03 0.58684E-02 -0.27748E-03 0.56342E-02
+ 2 -2 -0.29035E-03 -0.58684E-02 -0.27748E-03 -0.56342E-02
+ 3 0 0.84951E-02 0.00000E+00 0.82481E-02 -0.32192E-15
+ 3 1 0.10735E-01 -0.72029E-02 0.10356E-01 -0.69545E-02
+ 3 -1 -0.10735E-01 -0.72029E-02 -0.10356E-01 -0.69545E-02
+ 3 2 0.55909E-05 -0.46967E+00 0.47828E-05 -0.46255E+00
+ 3 -2 0.55909E-05 0.46967E+00 0.47828E-05 0.46255E+00
+ 3 3 -0.13842E-01 -0.92681E-02 -0.13355E-01 -0.89519E-02
+ 3 -3 0.13842E-01 -0.92681E-02 0.13355E-01 -0.89519E-02
+ 3 1 0.10735E-01 -0.72029E-02 0.10356E-01 -0.69545E-02
+ 3 -1 -0.10735E-01 -0.72029E-02 -0.10356E-01 -0.69545E-02
+ 3 2 0.55909E-05 -0.46967E+00 0.47828E-05 -0.46255E+00
+ 3 -2 0.55909E-05 0.46967E+00 0.47828E-05 0.46255E+00
+ 3 3 -0.13842E-01 -0.92681E-02 -0.13355E-01 -0.89519E-02
+ 3 -3 0.13842E-01 -0.92681E-02 0.13355E-01 -0.89519E-02
+ 4 0 -0.27309E+00 0.00000E+00 -0.26912E+00 0.24559E-14
+ 4 1 0.34673E-03 -0.37974E-03 0.41298E-03 -0.48737E-03
+ 4 -1 -0.34673E-03 -0.37974E-03 -0.41298E-03 -0.48737E-03
+ 4 2 -0.31490E-03 -0.10925E-02 -0.30579E-03 -0.11522E-02
+ 4 -2 -0.31490E-03 0.10925E-02 -0.30579E-03 0.11522E-02
+ 4 3 0.83829E-03 0.96052E-03 0.10181E-02 0.12478E-02
+ 4 -3 -0.83829E-03 0.96052E-03 -0.10181E-02 0.12478E-02
+ 4 4 -0.16268E+00 -0.85621E-05 -0.16032E+00 -0.80558E-05
+ 4 -4 -0.16268E+00 0.85621E-05 -0.16032E+00 0.80558E-05
+ 4 1 0.34673E-03 -0.37974E-03 0.41298E-03 -0.48737E-03
+ 4 -1 -0.34673E-03 -0.37974E-03 -0.41298E-03 -0.48737E-03
+ 4 2 -0.31490E-03 -0.10925E-02 -0.30579E-03 -0.11522E-02
+ 4 -2 -0.31490E-03 0.10925E-02 -0.30579E-03 0.11522E-02
+ 4 3 0.83829E-03 0.96052E-03 0.10181E-02 0.12478E-02
+ 4 -3 -0.83829E-03 0.96052E-03 -0.10181E-02 0.12478E-02
+ 4 4 -0.16268E+00 -0.85621E-05 -0.16032E+00 -0.80558E-05
+ 4 -4 -0.16268E+00 0.85621E-05 -0.16032E+00 0.80558E-05
+ 5 0 -0.53228E-02 0.00000E+00 -0.52639E-02 -0.23788E-14
+ 5 1 -0.43741E-02 0.27153E-02 -0.42147E-02 0.26120E-02
+ 5 -1 0.43741E-02 0.27153E-02 0.42147E-02 0.26120E-02
+ 5 2 -0.77890E-05 -0.61500E-03 -0.76562E-05 -0.60116E-03
+ 5 -2 -0.77890E-05 0.61500E-03 -0.76562E-05 0.60116E-03
+ 5 3 -0.17819E-01 -0.11793E-01 -0.17488E-01 -0.11571E-01
+ 5 -3 0.17819E-01 -0.11793E-01 0.17488E-01 -0.11571E-01
+ 5 4 0.46736E-02 0.48353E-03 0.45592E-02 0.47255E-03
+ 5 -4 0.46736E-02 -0.48353E-03 0.45592E-02 -0.47255E-03
+ 5 5 0.37237E-02 -0.26169E-02 0.37297E-02 -0.26183E-02
+ 5 -5 -0.37237E-02 -0.26169E-02 -0.37297E-02 -0.26183E-02
+ 5 1 -0.43741E-02 0.27153E-02 -0.42147E-02 0.26120E-02
+ 5 -1 0.43741E-02 0.27153E-02 0.42147E-02 0.26120E-02
+ 5 2 -0.77890E-05 -0.61500E-03 -0.76562E-05 -0.60116E-03
+ 5 -2 -0.77890E-05 0.61500E-03 -0.76562E-05 0.60116E-03
+ 5 3 -0.17819E-01 -0.11793E-01 -0.17488E-01 -0.11571E-01
+ 5 -3 0.17819E-01 -0.11793E-01 0.17488E-01 -0.11571E-01
+ 5 4 0.46736E-02 0.48353E-03 0.45592E-02 0.47255E-03
+ 5 -4 0.46736E-02 -0.48353E-03 0.45592E-02 -0.47255E-03
+ 5 5 0.37237E-02 -0.26169E-02 0.37297E-02 -0.26183E-02
+ 5 -5 -0.37237E-02 -0.26169E-02 -0.37297E-02 -0.26183E-02
+ 6 0 0.10281E+00 0.00000E+00 0.10175E+00 0.23070E-14
+ 6 1 -0.64037E-02 0.97172E-02 -0.63485E-02 0.96352E-02
+ 6 -1 0.64037E-02 0.97172E-02 0.63485E-02 0.96352E-02
+ 6 2 0.11859E-03 -0.60789E-02 0.11751E-03 -0.60170E-02
+ 6 -2 0.11859E-03 0.60789E-02 0.11751E-03 0.60170E-02
+ 6 3 -0.42896E-02 -0.62282E-02 -0.42487E-02 -0.61695E-02
+ 6 -3 0.42896E-02 -0.62282E-02 0.42487E-02 -0.61695E-02
+ 6 4 -0.19311E+00 -0.55879E-05 -0.19112E+00 -0.56937E-05
+ 6 -4 -0.19311E+00 0.55879E-05 -0.19112E+00 0.56937E-05
+ 6 5 -0.97092E-02 0.14433E-01 -0.96201E-02 0.14303E-01
+ 6 -5 0.97092E-02 0.14433E-01 0.96201E-02 0.14303E-01
+ 6 6 0.17552E-03 -0.20771E-02 0.17391E-03 -0.20570E-02
+ 6 -6 0.17552E-03 0.20771E-02 0.17391E-03 0.20570E-02
+ 6 1 -0.64037E-02 0.97172E-02 -0.63485E-02 0.96352E-02
+ 6 -1 0.64037E-02 0.97172E-02 0.63485E-02 0.96352E-02
+ 6 2 0.11859E-03 -0.60789E-02 0.11751E-03 -0.60170E-02
+ 6 -2 0.11859E-03 0.60789E-02 0.11751E-03 0.60170E-02
+ 6 3 -0.42896E-02 -0.62282E-02 -0.42487E-02 -0.61695E-02
+ 6 -3 0.42896E-02 -0.62282E-02 0.42487E-02 -0.61695E-02
+ 6 4 -0.19311E+00 -0.55879E-05 -0.19112E+00 -0.56937E-05
+ 6 -4 -0.19311E+00 0.55879E-05 -0.19112E+00 0.56937E-05
+ 6 5 -0.97092E-02 0.14433E-01 -0.96201E-02 0.14303E-01
+ 6 -5 0.97092E-02 0.14433E-01 0.96201E-02 0.14303E-01
+ 6 6 0.17552E-03 -0.20771E-02 0.17391E-03 -0.20570E-02
+ 6 -6 0.17552E-03 0.20771E-02 0.17391E-03 0.20570E-02
+ 7 0 -0.24633E-02 0.00000E+00 -0.24468E-02 -0.40174E-15
+ 7 1 -0.51587E-02 0.35463E-02 -0.51447E-02 0.35369E-02
+ 7 -1 0.51587E-02 0.35463E-02 0.51447E-02 0.35369E-02
+ 7 2 -0.24075E-05 0.12872E+00 -0.23972E-05 0.12877E+00
+ 7 -2 -0.24075E-05 -0.12872E+00 -0.23972E-05 -0.12877E+00
+ 7 3 0.12554E-02 0.85869E-03 0.12397E-02 0.84831E-03
+ 7 -3 -0.12554E-02 0.85869E-03 -0.12397E-02 0.84831E-03
+ 7 4 -0.24427E-02 0.36107E-03 -0.24432E-02 0.36196E-03
+ 7 -4 -0.24427E-02 -0.36107E-03 -0.24432E-02 -0.36196E-03
+ 7 5 0.27235E-02 -0.18618E-02 0.27424E-02 -0.18745E-02
+ 7 -5 -0.27235E-02 -0.18618E-02 -0.27424E-02 -0.18745E-02
+ 7 6 -0.43798E-05 0.11779E+00 -0.43120E-05 0.11784E+00
+ 7 -6 -0.43798E-05 -0.11779E+00 -0.43120E-05 -0.11784E+00
+ 7 7 0.47000E-02 0.32244E-02 0.46771E-02 0.32092E-02
+ 7 -7 -0.47000E-02 0.32244E-02 -0.46771E-02 0.32092E-02
+ 7 1 -0.51587E-02 0.35463E-02 -0.51447E-02 0.35369E-02
+ 7 -1 0.51587E-02 0.35463E-02 0.51447E-02 0.35369E-02
+ 7 2 -0.24075E-05 0.12872E+00 -0.23972E-05 0.12877E+00
+ 7 -2 -0.24075E-05 -0.12872E+00 -0.23972E-05 -0.12877E+00
+ 7 3 0.12554E-02 0.85869E-03 0.12397E-02 0.84831E-03
+ 7 -3 -0.12554E-02 0.85869E-03 -0.12397E-02 0.84831E-03
+ 7 4 -0.24427E-02 0.36107E-03 -0.24432E-02 0.36196E-03
+ 7 -4 -0.24427E-02 -0.36107E-03 -0.24432E-02 -0.36196E-03
+ 7 5 0.27235E-02 -0.18618E-02 0.27424E-02 -0.18745E-02
+ 7 -5 -0.27235E-02 -0.18618E-02 -0.27424E-02 -0.18745E-02
+ 7 6 -0.43798E-05 0.11779E+00 -0.43120E-05 0.11784E+00
+ 7 -6 -0.43798E-05 -0.11779E+00 -0.43120E-05 -0.11784E+00
+ 7 7 0.47000E-02 0.32244E-02 0.46771E-02 0.32092E-02
+ 7 -7 -0.47000E-02 0.32244E-02 -0.46771E-02 0.32092E-02
+ 8 0 0.52639E-01 0.00000E+00 0.56884E-01 -0.99283E-14
+ 8 1 0.59076E-03 -0.93616E-03 0.52868E-03 -0.83540E-03
+ 8 -1 -0.59076E-03 -0.93616E-03 -0.52868E-03 -0.83540E-03
+ 8 2 0.10446E-03 0.31324E-02 0.11473E-03 0.34714E-02
+ 8 -2 0.10446E-03 -0.31324E-02 0.11473E-03 -0.34714E-02
+ 8 3 -0.88132E-03 -0.12360E-02 -0.11224E-02 -0.16033E-02
+ 8 -3 0.88132E-03 -0.12360E-02 0.11224E-02 -0.16033E-02
+ 8 4 0.19351E-01 0.87880E-05 0.20943E-01 0.88493E-05
+ 8 -4 0.19351E-01 -0.87880E-05 0.20943E-01 -0.88493E-05
+ 8 5 -0.56797E-02 0.85173E-02 -0.61399E-02 0.92019E-02
+ 8 -5 0.56797E-02 0.85173E-02 0.61399E-02 0.92019E-02
+ 8 6 0.32689E-03 -0.14342E-02 0.33120E-03 -0.14898E-02
+ 8 -6 0.32689E-03 0.14342E-02 0.33120E-03 0.14898E-02
+ 8 7 -0.33965E-02 -0.50329E-02 -0.38738E-02 -0.57547E-02
+ 8 -7 0.33965E-02 -0.50329E-02 0.38738E-02 -0.57547E-02
+ 8 8 0.29790E-01 -0.14593E-05 0.32204E-01 -0.21946E-05
+ 8 -8 0.29790E-01 0.14593E-05 0.32204E-01 0.21946E-05
+ 8 1 0.59076E-03 -0.93616E-03 0.52868E-03 -0.83540E-03
+ 8 -1 -0.59076E-03 -0.93616E-03 -0.52868E-03 -0.83540E-03
+ 8 2 0.10446E-03 0.31324E-02 0.11473E-03 0.34714E-02
+ 8 -2 0.10446E-03 -0.31324E-02 0.11473E-03 -0.34714E-02
+ 8 3 -0.88132E-03 -0.12360E-02 -0.11224E-02 -0.16033E-02
+ 8 -3 0.88132E-03 -0.12360E-02 0.11224E-02 -0.16033E-02
+ 8 4 0.19351E-01 0.87880E-05 0.20943E-01 0.88493E-05
+ 8 -4 0.19351E-01 -0.87880E-05 0.20943E-01 -0.88493E-05
+ 8 5 -0.56797E-02 0.85173E-02 -0.61399E-02 0.92019E-02
+ 8 -5 0.56797E-02 0.85173E-02 0.61399E-02 0.92019E-02
+ 8 6 0.32689E-03 -0.14342E-02 0.33120E-03 -0.14898E-02
+ 8 -6 0.32689E-03 0.14342E-02 0.33120E-03 0.14898E-02
+ 8 7 -0.33965E-02 -0.50329E-02 -0.38738E-02 -0.57547E-02
+ 8 -7 0.33965E-02 -0.50329E-02 0.38738E-02 -0.57547E-02
+ 8 8 0.29790E-01 -0.14593E-05 0.32204E-01 -0.21946E-05
+ 8 -8 0.29790E-01 0.14593E-05 0.32204E-01 0.21946E-05
+
+ integral of pseudo charge density inside the slab= 0.000000 0.000000
+
+ coulomb potential in the interstitial region:
+
+ density-coulomb potential integrals
+
+
+ interstitial : 0.7807269720
+
+ muffin tin spheres : -845.1834013160
+
+ total density-coulomb potenti -844.4026743441
+ wrtdop title:alpha Si ordered*
+
+ interstitial potential average (vbar) = -0.027907
+
+ 999idsprs in starting of nmtxad= 0
+
+ density-effective potential integrals for spin 1
+
+
+ interstitial : -0.4749425345
+
+ muffin tin spheres : -897.8378970547
+
+ total density-effective poten -898.3128395892
+
+ charge density-energy density integrals
+
+
+ interstitial : -0.9795657849
+
+ muffin tin spheres : -40.7649413885
+
+ total charge density-energy d -41.7445071735
+ vgen: pottot deleted
+ wrtdop title:alpha Si ordered*
+ IT= 11 ISEC1= 99 standard diagonalization
+ Atom 1 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 1 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 1 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 1 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+ Atom 2 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 2 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 2 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 2 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+
+
+ wavefunction parameters for atom type 1:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13409 4.7800565E-01 -2.4465399E-01 2 -3.1232947E-01 -7.4530276E-01 2 1.0766722E-01 4.3267158E-01
+ 1 0.04999 -5.5348689E-01 9.9418664E-02 1 2.6599594E-01 7.3396803E-01 2 7.9522048E-02 4.3268664E-01
+ 2 0.24386 6.4439198E-01 1.6344212E-01 0 -2.3289870E-01 -7.3053299E-01 1 6.5179045E-02 4.3268414E-01
+ 3 0.41164 8.3799999E-01 7.5544818E-01 0 -1.2158492E-01 -6.2593060E-01 1 1.3122251E-02 4.3267873E-01
+ 4 0.41164 9.7736350E-01 1.4626807E+00 0 -8.2132597E-02 -5.6560529E-01 1 4.9166940E-03 4.3266820E-01
+ 5 0.41164 1.0889890E+00 2.2153830E+00 0 -6.1660949E-02 -5.2274000E-01 1 2.3795473E-03 4.3265549E-01
+ 6 0.41164 1.1859741E+00 3.0206231E+00 0 -4.8925252E-02 -4.8940792E-01 1 1.3189791E-03 4.3264038E-01
+ 7 0.41164 1.2734320E+00 3.8786656E+00 0 -4.0219932E-02 -4.6223314E-01 1 7.9808746E-04 4.3262283E-01
+ 8 0.41164 1.3539864E+00 4.7881049E+00 0 -3.3904805E-02 -4.3940068E-01 1 5.1413450E-04 4.3260278E-01
+
+
+ wavefunction parameters for atom type 2:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13409 4.7800564E-01 -2.4465400E-01 2 -3.1232947E-01 -7.4530276E-01 2 1.0766723E-01 4.3267158E-01
+ 1 0.04999 -5.5348688E-01 9.9418674E-02 1 2.6599595E-01 7.3396803E-01 2 7.9522050E-02 4.3268664E-01
+ 2 0.24386 6.4439197E-01 1.6344211E-01 0 -2.3289870E-01 -7.3053299E-01 1 6.5179047E-02 4.3268414E-01
+ 3 0.41164 8.3799999E-01 7.5544817E-01 0 -1.2158492E-01 -6.2593060E-01 1 1.3122251E-02 4.3267873E-01
+ 4 0.41164 9.7736349E-01 1.4626807E+00 0 -8.2132597E-02 -5.6560529E-01 1 4.9166940E-03 4.3266820E-01
+ 5 0.41164 1.0889890E+00 2.2153830E+00 0 -6.1660949E-02 -5.2274000E-01 1 2.3795473E-03 4.3265549E-01
+ 6 0.41164 1.1859741E+00 3.0206231E+00 0 -4.8925252E-02 -4.8940792E-01 1 1.3189791E-03 4.3264038E-01
+ 7 0.41164 1.2734320E+00 3.8786656E+00 0 -4.0219932E-02 -4.6223314E-01 1 7.9808747E-04 4.3262283E-01
+ 8 0.41164 1.3539864E+00 4.7881049E+00 0 -3.3904805E-02 -4.3940068E-01 1 5.1413450E-04 4.3260278E-01
+
+
+ k=( 0.444444 0.444444 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153281 -0.031294 0.159304 0.163880 0.258586
+ 0.324573 0.329869 0.487743
+
+
+ k=( 0.333333 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155808 -0.016637 0.134400 0.147132 0.282763
+ 0.327029 0.355423 0.456841
+
+
+ k=( 0.222222 0.444444 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149606 -0.001543 0.095571 0.126842 0.263606
+ 0.363100 0.395646 0.410691
+
+
+ k=( 0.111111 0.444444 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133883 -0.013597 0.094255 0.110452 0.240046
+ 0.284584 0.479227 0.481201
+
+
+ k=( 0.000000 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109046 -0.046476 0.102273 0.107595 0.228000
+ 0.244449 0.544472 0.545263
+
+
+ k=( -0.111111 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085596 -0.069898 0.085728 0.103581 0.233508
+ 0.270558 0.542641 0.551617
+
+
+ k=( 0.222222 0.555556 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107771 -0.042868 0.061524 0.114176 0.246328
+ 0.342992 0.468494 0.471696
+
+
+ k=( 0.333333 0.555556 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128237 -0.032824 0.076667 0.132188 0.268737
+ 0.386838 0.397742 0.434830
+
+
+ k=( 0.555556 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143575 -0.035780 0.125160 0.151857 0.282833
+ 0.327784 0.346525 0.501224
+
+
+ k=( 0.444444 0.333333 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155850 -0.016445 0.132470 0.148929 0.283238
+ 0.328015 0.353718 0.455741
+
+
+ k=( 0.333333 0.333333 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165141 -0.000122 0.121287 0.166959 0.290185
+ 0.336916 0.339239 0.476507
+
+
+ k=( 0.222222 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164630 0.017665 0.096391 0.146833 0.303999
+ 0.336243 0.384322 0.403146
+
+
+ k=( 0.111111 0.333333 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153779 0.012628 0.094952 0.119001 0.273269
+ 0.310799 0.402720 0.466474
+
+
+ k=( 0.000000 0.333333 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132898 -0.016359 0.090603 0.115989 0.245256
+ 0.279234 0.479958 0.483706
+
+
+ k=( -0.111111 0.333333 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104156 -0.048510 0.083708 0.094293 0.265638
+ 0.279962 0.470632 0.535966
+
+
+ k=( -0.222222 0.333333 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.090023 -0.059318 0.061329 0.092607 0.277040
+ 0.343698 0.449010 0.458081
+
+
+ k=( 0.666667 0.333333 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114371 -0.035892 0.057315 0.109587 0.294948
+ 0.369552 0.431856 0.447725
+
+
+ k=( 0.555556 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138137 -0.025715 0.090672 0.132750 0.308917
+ 0.319093 0.402802 0.446684
+
+
+ k=( 0.444444 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149665 -0.001051 0.093754 0.128136 0.264888
+ 0.361785 0.395653 0.409421
+
+
+ k=( 0.333333 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164639 0.017878 0.095587 0.147517 0.304346
+ 0.337080 0.383679 0.401194
+
+
+ k=( 0.222222 0.222222 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169432 0.026842 0.085212 0.166315 0.303688
+ 0.364728 0.374783 0.419055
+
+
+ k=( 0.111111 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163616 0.011822 0.100895 0.146664 0.310877
+ 0.335966 0.378023 0.407316
+
+
+ k=( 0.000000 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147502 -0.009117 0.094898 0.132984 0.270624
+ 0.356048 0.397571 0.412257
+
+
+ k=( -0.111111 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122438 -0.030790 0.069178 0.113229 0.291022
+ 0.346657 0.390280 0.479095
+
+
+ k=( -0.222222 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093424 -0.055019 0.059245 0.085566 0.343709
+ 0.355315 0.374633 0.436208
+
+
+ k=( 0.666667 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097549 -0.048786 0.061522 0.080910 0.346071
+ 0.350039 0.373356 0.440552
+
+
+ k=( 0.555556 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125939 -0.022158 0.070717 0.105885 0.286352
+ 0.351666 0.385262 0.480627
+
+
+ k=( 0.444444 0.111111 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133915 -0.013405 0.092961 0.111507 0.241157
+ 0.283571 0.478322 0.480870
+
+
+ k=( 0.333333 0.111111 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153755 0.012443 0.095193 0.118978 0.273442
+ 0.310522 0.402765 0.466289
+
+
+ k=( 0.222222 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163589 0.011511 0.101807 0.146041 0.310475
+ 0.335205 0.378639 0.409063
+
+
+ k=( 0.111111 0.111111 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163012 -0.008657 0.128771 0.164605 0.292701
+ 0.338561 0.348909 0.472759
+
+
+ k=( 0.000000 0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152472 -0.026483 0.133391 0.154506 0.287826
+ 0.333141 0.355789 0.449994
+
+
+ k=( -0.111111 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133331 -0.037374 0.089777 0.141345 0.310582
+ 0.328709 0.400403 0.440717
+
+
+ k=( -0.222222 0.111111 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108137 -0.047598 0.056390 0.116495 0.300710
+ 0.373506 0.424561 0.444465
+
+
+ k=( 0.666667 0.111111 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083653 -0.066856 0.057417 0.097683 0.282995
+ 0.337840 0.447237 0.458979
+
+
+ k=( 0.555556 0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105953 -0.045298 0.084654 0.091508 0.267531
+ 0.278609 0.465142 0.535449
+
+
+ k=( 0.444444 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108900 -0.046775 0.103233 0.106872 0.228437
+ 0.243915 0.544598 0.545103
+
+
+ k=( 0.333333 0.000000 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132762 -0.016959 0.092066 0.115203 0.244236
+ 0.279978 0.479888 0.485020
+
+
+ k=( 0.222222 0.000000 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147394 -0.009747 0.096560 0.132040 0.269257
+ 0.357129 0.397358 0.413955
+
+
+ k=( 0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152411 -0.026707 0.134673 0.153441 0.287352
+ 0.331572 0.358002 0.451119
+
+
+ k=( 0.000000 0.000000 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148644 -0.042577 0.160060 0.169131 0.262148
+ 0.326409 0.337163 0.491925
+
+
+ k=( -0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137975 -0.048175 0.125659 0.158289 0.287065
+ 0.332372 0.348736 0.505689
+
+
+ k=( 0.222222 0.000000 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122507 -0.045137 0.077908 0.137674 0.274763
+ 0.388982 0.399607 0.428464
+
+
+ k=( 0.333333 0.000000 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102679 -0.051273 0.059866 0.119116 0.252255
+ 0.337269 0.468607 0.474211
+
+
+ k=( 0.555556 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.078476 -0.077365 0.081257 0.108247 0.239501
+ 0.264778 0.538561 0.551412
+
+
+ k=( 0.444444 -0.111111 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084110 -0.071572 0.084953 0.104555 0.234725
+ 0.269326 0.541742 0.551729
+
+
+ k=( 0.333333 -0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103601 -0.049508 0.084204 0.094375 0.265844
+ 0.279576 0.471763 0.536103
+
+
+ k=( 0.222222 -0.111111 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122131 -0.031678 0.069957 0.113223 0.289556
+ 0.347962 0.391347 0.479272
+
+
+ k=( 0.111111 -0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133165 -0.037754 0.089735 0.141734 0.309837
+ 0.329371 0.400207 0.441879
+
+
+ k=( 0.000000 -0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137916 -0.048241 0.124475 0.159653 0.287521
+ 0.333933 0.346262 0.505541
+
+
+ k=( 0.111111 0.111111 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138154 -0.047980 0.130463 0.152822 0.285867
+ 0.330285 0.353446 0.506321
+
+
+ k=( 0.222222 0.111111 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133851 -0.036788 0.095364 0.134738 0.313950
+ 0.321066 0.407413 0.441287
+
+
+ k=( 0.333333 0.111111 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123244 -0.029374 0.072700 0.108562 0.290729
+ 0.347840 0.386360 0.483787
+
+
+ k=( 0.444444 0.111111 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105167 -0.046753 0.084806 0.092218 0.266953
+ 0.278932 0.467492 0.535855
+
+
+ k=( 0.555556 0.222222 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107505 -0.043141 0.060396 0.115271 0.247609
+ 0.341743 0.466892 0.471875
+
+
+ k=( 0.333333 -0.222222 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088829 -0.060832 0.060607 0.093661 0.278258
+ 0.342443 0.448232 0.458741
+
+
+ k=( 0.222222 -0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092356 -0.056557 0.059052 0.086288 0.344308
+ 0.355081 0.375079 0.435352
+
+
+ k=( 0.111111 -0.222222 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107763 -0.048135 0.055890 0.117149 0.302188
+ 0.371761 0.424119 0.444564
+
+
+ k=( 0.000000 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122419 -0.045103 0.076693 0.138744 0.276221
+ 0.388454 0.397626 0.428198
+
+
+ k=( 0.111111 0.222222 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133846 -0.036654 0.093965 0.136105 0.313705
+ 0.322506 0.405713 0.440280
+
+
+ k=( 0.222222 0.222222 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139158 -0.021640 0.074184 0.147348 0.284873
+ 0.388292 0.391058 0.464107
+
+
+ k=( 0.333333 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136453 -0.012569 0.062916 0.127525 0.315590
+ 0.353308 0.384293 0.457795
+
+
+ k=( 0.444444 0.222222 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125405 -0.023440 0.069403 0.108329 0.285806
+ 0.351642 0.387929 0.477878
+
+
+ k=( 0.555556 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128118 -0.032857 0.075273 0.133558 0.270060
+ 0.385931 0.396244 0.434508
+
+
+ k=( 0.333333 0.666667 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114057 -0.036414 0.056699 0.110432 0.296333
+ 0.367916 0.431055 0.448196
+
+
+ k=( 0.222222 0.666667 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096832 -0.049912 0.060977 0.081910 0.344985
+ 0.351750 0.373605 0.439644
+
+
+ k=( 0.111111 0.666667 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082091 -0.068552 0.056668 0.098525 0.284297
+ 0.336620 0.447319 0.458706
+
+
+ k=( 0.000000 0.333333 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102601 -0.051147 0.058676 0.119960 0.253649
+ 0.336087 0.467519 0.473759
+
+
+ k=( 0.111111 0.333333 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123271 -0.029059 0.071174 0.109775 0.291966
+ 0.346538 0.386541 0.482352
+
+
+ k=( 0.222222 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136472 -0.012479 0.062847 0.127496 0.315709
+ 0.352930 0.384606 0.458045
+
+
+ k=( 0.333333 0.333333 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141153 -0.014451 0.068535 0.148210 0.285076
+ 0.382632 0.384139 0.470154
+
+
+ k=( 0.444444 0.333333 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137819 -0.026207 0.087740 0.136428 0.306867
+ 0.323335 0.398961 0.446857
+
+
+ k=( 0.444444 0.555556 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143521 -0.035840 0.123535 0.153716 0.283273
+ 0.328613 0.344755 0.501148
+
+
+ k=( 0.333333 0.555556 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138011 -0.026040 0.090511 0.133230 0.307764
+ 0.320179 0.402668 0.447781
+
+
+ k=( 0.222222 0.555556 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125741 -0.022826 0.071410 0.105801 0.284925
+ 0.353159 0.386199 0.480744
+
+
+ k=( 0.111111 0.555556 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105704 -0.045730 0.084049 0.092345 0.266684
+ 0.279403 0.466261 0.535481
+
+
+ k=( 0.000000 0.555556 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079464 -0.076276 0.080298 0.108985 0.240823
+ 0.263606 0.537595 0.551236
+
+
+ k=( 0.111111 0.444444 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105313 -0.046455 0.084191 0.092631 0.266417
+ 0.279548 0.467437 0.535664
+
+
+ k=( 0.222222 0.444444 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125475 -0.023464 0.070729 0.107040 0.284671
+ 0.353134 0.387539 0.479332
+
+
+ k=( 0.333333 0.444444 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137853 -0.026287 0.089040 0.135065 0.306829
+ 0.322232 0.400714 0.447877
+
+
+ k=( 0.444444 0.444444 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143468 -0.035900 0.122143 0.155321 0.283734
+ 0.329989 0.342427 0.501107
+
+
+ k=( 0.444444 0.444444 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155894 -0.016242 0.130910 0.150324 0.283724
+ 0.329356 0.351647 0.454678
+
+
+ k=( 0.333333 0.444444 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165244 0.000190 0.122442 0.165161 0.289828
+ 0.335664 0.341499 0.475883
+
+
+ k=( 0.222222 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164789 0.018347 0.097306 0.144989 0.304807
+ 0.334403 0.384423 0.404722
+
+
+ k=( 0.111111 0.444444 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154001 0.013879 0.094609 0.118034 0.273640
+ 0.310804 0.401368 0.466702
+
+
+ k=( 0.000000 0.444444 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133201 -0.015305 0.089610 0.116051 0.245470
+ 0.279249 0.479039 0.482458
+
+
+ k=( -0.111111 0.444444 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104552 -0.047805 0.083593 0.094013 0.265898
+ 0.279802 0.469519 0.535941
+
+
+ k=( -0.222222 0.444444 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.089975 -0.059388 0.061360 0.092606 0.277034
+ 0.343676 0.449396 0.457781
+
+
+ k=( 0.666667 0.444444 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114249 -0.036044 0.056783 0.110243 0.294845
+ 0.370478 0.432308 0.446761
+
+
+ k=( 0.555556 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138109 -0.025618 0.089278 0.134172 0.308804
+ 0.320381 0.400948 0.445761
+
+
+ k=( 0.444444 0.333333 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165345 0.000487 0.123796 0.163159 0.289508
+ 0.335412 0.342740 0.475630
+
+
+ k=( 0.333333 0.333333 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179956 0.017493 0.165428 0.170025 0.265768
+ 0.329472 0.334652 0.490744
+
+
+ k=( 0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184130 0.039432 0.149048 0.150887 0.287486
+ 0.330614 0.364859 0.405024
+
+
+ k=( 0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177347 0.049579 0.122921 0.130337 0.258632
+ 0.324891 0.404630 0.417087
+
+
+ k=( 0.000000 0.333333 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159803 0.022409 0.115979 0.121803 0.233466
+ 0.280592 0.469578 0.469775
+
+
+ k=( -0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133001 -0.016615 0.097149 0.110277 0.239473
+ 0.284372 0.480993 0.485832
+
+
+ k=( -0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105507 -0.047361 0.064118 0.113988 0.246101
+ 0.342962 0.472598 0.473834
+
+
+ k=( 0.666667 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113790 -0.036124 0.048696 0.126519 0.260436
+ 0.422335 0.445170 0.458715
+
+
+ k=( 0.555556 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141793 -0.012878 0.070033 0.145327 0.282337
+ 0.384272 0.386876 0.469619
+
+
+ k=( 0.444444 0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164955 0.019221 0.097524 0.143719 0.306106
+ 0.333272 0.383822 0.404406
+
+
+ k=( 0.333333 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184174 0.039812 0.147099 0.152354 0.287878
+ 0.331818 0.363323 0.403748
+
+
+ k=( 0.222222 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192886 0.061209 0.130108 0.182529 0.301667
+ 0.331813 0.343423 0.428948
+
+
+ k=( 0.111111 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190426 0.068444 0.120693 0.162153 0.293321
+ 0.343530 0.367198 0.388892
+
+
+ k=( 0.000000 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176848 0.045021 0.121115 0.136665 0.261648
+ 0.321075 0.406676 0.419206
+
+
+ k=( -0.111111 0.222222 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153116 0.009246 0.094913 0.122633 0.272163
+ 0.310651 0.406594 0.466406
+
+
+ k=( -0.222222 0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123460 -0.029094 0.073795 0.107951 0.284145
+ 0.353729 0.389928 0.482811
+
+
+ k=( 0.666667 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112092 -0.040961 0.059640 0.110143 0.294605
+ 0.374913 0.427904 0.446672
+
+
+ k=( 0.555556 0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137461 -0.009257 0.062824 0.124923 0.312876
+ 0.354255 0.384566 0.458716
+
+
+ k=( 0.444444 0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154200 0.014940 0.094666 0.116881 0.274209
+ 0.310537 0.400053 0.466811
+
+
+ k=( 0.333333 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177391 0.050155 0.120951 0.131626 0.259415
+ 0.324341 0.404275 0.416167
+
+
+ k=( 0.222222 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190421 0.068306 0.120820 0.162224 0.293365
+ 0.343600 0.366987 0.388698
+
+
+ k=( 0.111111 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192330 0.054804 0.136636 0.180966 0.304774
+ 0.338633 0.343310 0.424772
+
+
+ k=( 0.000000 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183024 0.031758 0.148598 0.157985 0.292630
+ 0.335465 0.365891 0.398122
+
+
+ k=( -0.111111 0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163132 0.010041 0.097842 0.152273 0.307974
+ 0.341566 0.378025 0.402930
+
+
+ k=( -0.222222 0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134956 -0.016980 0.062469 0.131467 0.319247
+ 0.351891 0.384169 0.457562
+
+
+ k=( -0.333333 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110401 -0.043526 0.056504 0.114242 0.301355
+ 0.366965 0.425532 0.447140
+
+
+ k=( 0.555556 0.111111 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124661 -0.025412 0.070246 0.108236 0.291130
+ 0.347242 0.384764 0.481649
+
+
+ k=( 0.444444 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133366 -0.014868 0.090094 0.115323 0.244654
+ 0.280030 0.477996 0.482592
+
+
+ k=( 0.333333 0.000000 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159779 0.022181 0.117036 0.121037 0.233609
+ 0.280341 0.469420 0.469772
+
+
+ k=( 0.222222 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176780 0.044152 0.123012 0.135867 0.261022
+ 0.321238 0.406707 0.420385
+
+
+ k=( 0.111111 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182969 0.031327 0.149453 0.157748 0.292273
+ 0.333796 0.367734 0.399376
+
+
+ k=( 0.000000 0.000000 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178117 0.008602 0.166628 0.175730 0.269636
+ 0.331313 0.341724 0.491542
+
+
+ k=( -0.111111 0.000000 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162685 -0.009544 0.124820 0.170476 0.293523
+ 0.337839 0.346800 0.472834
+
+
+ k=( -0.222222 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138137 -0.023825 0.071680 0.151757 0.288536
+ 0.384207 0.389056 0.464699
+
+
+ k=( -0.333333 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109296 -0.044117 0.046714 0.132229 0.266720
+ 0.415434 0.438915 0.463374
+
+
+ k=( 0.555556 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104481 -0.047961 0.058121 0.119248 0.252408
+ 0.337211 0.465622 0.473205
+
+
+ k=( 0.444444 -0.111111 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104400 -0.048106 0.084090 0.093718 0.266396
+ 0.279224 0.469579 0.536135
+
+
+ k=( 0.333333 -0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132730 -0.017455 0.096827 0.111273 0.240380
+ 0.283323 0.481174 0.486570
+
+
+ k=( 0.222222 -0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152866 0.007936 0.095381 0.123556 0.271984
+ 0.310364 0.407912 0.466321
+
+
+ k=( 0.111111 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162938 0.009099 0.097907 0.153346 0.306886
+ 0.342392 0.378606 0.403295
+
+
+ k=( 0.000000 -0.111111 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162571 -0.009869 0.123861 0.172063 0.293885
+ 0.337996 0.345645 0.473874
+
+
+ k=( -0.111111 -0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152248 -0.027308 0.140466 0.148115 0.286030
+ 0.328671 0.362719 0.454684
+
+
+ k=( -0.222222 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133386 -0.037818 0.094803 0.136254 0.310379
+ 0.324326 0.406607 0.445200
+
+
+ k=( -0.333333 -0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108585 -0.047210 0.058485 0.114139 0.301111
+ 0.370238 0.422496 0.447631
+
+
+ k=( 0.555556 -0.111111 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083396 -0.067171 0.057489 0.097689 0.282976
+ 0.337790 0.448017 0.458423
+
+
+ k=( 0.444444 -0.222222 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088686 -0.061035 0.060687 0.093659 0.278241
+ 0.342386 0.449160 0.458040
+
+
+ k=( 0.333333 -0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104364 -0.049257 0.063856 0.115019 0.247305
+ 0.341733 0.472432 0.474596
+
+
+ k=( 0.222222 -0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122675 -0.030974 0.073575 0.109419 0.285128
+ 0.352537 0.391037 0.482508
+
+
+ k=( 0.111111 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134412 -0.018596 0.062593 0.132592 0.320792
+ 0.351365 0.383890 0.457175
+
+
+ k=( 0.000000 -0.222222 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137786 -0.024606 0.071063 0.152978 0.290015
+ 0.382935 0.388093 0.465349
+
+
+ k=( -0.111111 -0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133216 -0.038063 0.093390 0.137982 0.309632
+ 0.326187 0.404724 0.445341
+
+
+ k=( -0.222222 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122825 -0.045129 0.082076 0.133677 0.271006
+ 0.391011 0.403927 0.430088
+
+
+ k=( 0.333333 0.222222 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109668 -0.045665 0.060483 0.111615 0.297232
+ 0.374786 0.423393 0.448087
+
+
+ k=( 0.444444 0.222222 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095831 -0.051524 0.060922 0.082661 0.346737
+ 0.350133 0.374227 0.438976
+
+
+ k=( 0.444444 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113799 -0.036749 0.055684 0.111720 0.296092
+ 0.369750 0.431887 0.446562
+
+
+ k=( 0.333333 0.666667 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112915 -0.037786 0.048355 0.127705 0.261713
+ 0.420650 0.443798 0.459534
+
+
+ k=( 0.222222 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110825 -0.043345 0.059439 0.111559 0.295809
+ 0.375745 0.426168 0.446188
+
+
+ k=( 0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109070 -0.045932 0.056430 0.115459 0.302659
+ 0.367682 0.424098 0.446357
+
+
+ k=( 0.000000 -0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108328 -0.045731 0.046399 0.133158 0.268134
+ 0.414051 0.437541 0.465293
+
+
+ k=( -0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108127 -0.047794 0.057404 0.115402 0.302546
+ 0.369338 0.422579 0.446582
+
+
+ k=( 0.222222 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109582 -0.045715 0.059888 0.112238 0.297177
+ 0.375649 0.423877 0.446951
+
+
+ k=( 0.333333 0.333333 0.666667): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112018 -0.039464 0.048081 0.128771 0.263091
+ 0.418863 0.442329 0.460884
+
+
+ k=( 0.444444 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113482 -0.037278 0.055158 0.112463 0.297567
+ 0.368011 0.430946 0.447253
+
+
+ k=( 0.444444 0.555556 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137949 -0.025863 0.087823 0.136010 0.307738
+ 0.322521 0.399063 0.445836
+
+
+ k=( 0.333333 0.555556 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141475 -0.013651 0.069225 0.146835 0.283643
+ 0.383205 0.385804 0.469671
+
+
+ k=( 0.222222 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136979 -0.010820 0.062754 0.126257 0.314233
+ 0.353535 0.384704 0.458489
+
+
+ k=( 0.111111 0.555556 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123987 -0.027073 0.069939 0.109630 0.292160
+ 0.346216 0.385760 0.481283
+
+
+ k=( 0.000000 0.555556 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103529 -0.049460 0.057801 0.120027 0.253726
+ 0.336050 0.465990 0.473312
+
+
+ k=( -0.111111 0.555556 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.081971 -0.068694 0.056695 0.098528 0.284290
+ 0.336603 0.447605 0.458504
+
+
+ k=( 0.222222 0.444444 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095973 -0.051271 0.060716 0.082730 0.345461
+ 0.351662 0.374043 0.438828
+
+
+ k=( 0.333333 0.444444 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113619 -0.037094 0.055642 0.111828 0.297706
+ 0.367100 0.430568 0.447920
+
+
+ k=( 0.555556 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128006 -0.032872 0.073972 0.134787 0.271485
+ 0.385173 0.394437 0.434304
+
+
+ k=( 0.444444 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149733 -0.000504 0.092025 0.129259 0.266249
+ 0.360338 0.396089 0.407817
+
+
+ k=( 0.333333 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164810 0.018812 0.095611 0.146383 0.305533
+ 0.336026 0.383079 0.400935
+
+
+ k=( 0.222222 0.444444 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169705 0.028584 0.084910 0.164766 0.302280
+ 0.366317 0.374105 0.419599
+
+
+ k=( 0.111111 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164007 0.013940 0.099869 0.145727 0.310659
+ 0.335163 0.378560 0.405935
+
+
+ k=( 0.000000 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148039 -0.006923 0.092897 0.133192 0.270732
+ 0.356014 0.397206 0.410329
+
+
+ k=( -0.111111 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123162 -0.028842 0.068014 0.113077 0.291176
+ 0.346342 0.389544 0.477968
+
+
+ k=( -0.222222 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094308 -0.053731 0.059535 0.084836 0.343379
+ 0.355079 0.374330 0.437165
+
+
+ k=( 0.666667 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097472 -0.048931 0.061660 0.080856 0.347689
+ 0.348286 0.373448 0.440647
+
+
+ k=( 0.555556 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125889 -0.022066 0.069312 0.107179 0.287584
+ 0.350078 0.385663 0.479191
+
+
+ k=( 0.444444 0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164967 0.019475 0.096626 0.144436 0.306485
+ 0.334058 0.383130 0.402564
+
+
+ k=( 0.333333 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184220 0.040225 0.145710 0.153206 0.288262
+ 0.333300 0.361514 0.402506
+
+
+ k=( 0.222222 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192968 0.061924 0.130827 0.180541 0.301379
+ 0.333593 0.342429 0.428557
+
+
+ k=( 0.111111 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190548 0.070182 0.120218 0.160519 0.293740
+ 0.343034 0.366535 0.389173
+
+
+ k=( 0.000000 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177017 0.046833 0.119016 0.136784 0.261855
+ 0.321397 0.405909 0.417653
+
+
+ k=( -0.111111 0.333333 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153341 0.010428 0.094538 0.121783 0.272504
+ 0.310659 0.405297 0.466393
+
+
+ k=( -0.222222 0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123732 -0.028500 0.074540 0.106716 0.284369
+ 0.353726 0.388663 0.484175
+
+
+ k=( 0.666667 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112184 -0.040890 0.060244 0.109490 0.294662
+ 0.374002 0.427397 0.447928
+
+
+ k=( 0.555556 0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137449 -0.009313 0.062869 0.124939 0.312817
+ 0.354476 0.384366 0.458580
+
+
+ k=( 0.444444 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169975 0.030301 0.084739 0.163070 0.301053
+ 0.367740 0.373546 0.420106
+
+
+ k=( 0.333333 0.222222 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.193049 0.062590 0.131787 0.178346 0.301174
+ 0.335911 0.340847 0.428280
+
+
+ k=( 0.222222 0.222222 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205872 0.086460 0.176999 0.181748 0.279017
+ 0.328028 0.332507 0.438874
+
+
+ k=( 0.111111 0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207410 0.108004 0.160521 0.168107 0.285368
+ 0.332391 0.359309 0.385706
+
+
+ k=( 0.000000 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197526 0.094414 0.142237 0.149380 0.254360
+ 0.336379 0.397163 0.398119
+
+
+ k=( -0.111111 0.222222 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176850 0.044453 0.128860 0.130133 0.257939
+ 0.323683 0.407120 0.421691
+
+
+ k=( -0.222222 0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148068 -0.007989 0.101579 0.126258 0.263203
+ 0.362269 0.397648 0.416521
+
+
+ k=( -0.333333 0.222222 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125305 -0.040036 0.081576 0.131543 0.268440
+ 0.389921 0.403420 0.432843
+
+
+ k=( 0.555556 0.222222 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140642 -0.017237 0.073520 0.144830 0.282208
+ 0.386921 0.391652 0.466430
+
+
+ k=( 0.444444 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164366 0.015745 0.099889 0.143999 0.310254
+ 0.333454 0.379710 0.406286
+
+
+ k=( 0.333333 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190664 0.071766 0.120078 0.158742 0.294271
+ 0.342520 0.365720 0.389311
+
+
+ k=( 0.222222 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207433 0.108614 0.161573 0.166254 0.285660
+ 0.333161 0.358178 0.385017
+
+
+ k=( 0.111111 0.111111 0.222222): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213045 0.121782 0.157145 0.195705 0.312773
+ 0.317127 0.322972 0.399143
+
+
+ k=( 0.000000 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207137 0.100937 0.165593 0.170635 0.287358
+ 0.334452 0.358970 0.384558
+
+
+ k=( -0.111111 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190062 0.064033 0.120844 0.167628 0.291978
+ 0.343826 0.370071 0.388809
+
+
+ k=( -0.222222 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163483 0.011447 0.098808 0.150326 0.303952
+ 0.338472 0.382772 0.408166
+
+
+ k=( -0.333333 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135116 -0.033526 0.092174 0.136538 0.307376
+ 0.324837 0.404001 0.447930
+
+
+ k=( 0.555556 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135830 -0.031837 0.092953 0.134151 0.312525
+ 0.320115 0.404982 0.441953
+
+
+ k=( 0.444444 0.000000 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148462 -0.005370 0.092562 0.132445 0.269483
+ 0.357156 0.396461 0.410171
+
+
+ k=( 0.333333 0.000000 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177117 0.047732 0.118889 0.136061 0.261447
+ 0.321908 0.405096 0.417352
+
+
+ k=( 0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197520 0.094041 0.143554 0.148529 0.254435
+ 0.336154 0.397227 0.397870
+
+
+ k=( 0.111111 0.000000 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207108 0.100178 0.165161 0.172167 0.287119
+ 0.333553 0.359989 0.384990
+
+
+ k=( 0.000000 0.000000 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205254 0.077741 0.179181 0.188599 0.283564
+ 0.328417 0.336847 0.435086
+
+
+ k=( -0.111111 0.000000 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192077 0.052983 0.133765 0.187443 0.305129
+ 0.332347 0.347759 0.425544
+
+
+ k=( -0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168605 0.022147 0.085417 0.171322 0.306958
+ 0.361220 0.376652 0.417546
+
+
+ k=( -0.333333 0.000000 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138985 -0.020979 0.069507 0.152121 0.288609
+ 0.381217 0.386883 0.467505
+
+
+ k=( 0.555556 0.000000 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124755 -0.040091 0.074714 0.138135 0.274945
+ 0.386088 0.395846 0.430783
+
+
+ k=( 0.444444 -0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123568 -0.027821 0.067693 0.112881 0.289855
+ 0.347366 0.389881 0.476984
+
+
+ k=( 0.333333 -0.111111 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153317 0.010252 0.094748 0.121784 0.272670
+ 0.310390 0.405345 0.466202
+
+
+ k=( 0.222222 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176725 0.043269 0.128820 0.131432 0.258503
+ 0.322790 0.407562 0.422291
+
+
+ k=( 0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189933 0.062398 0.121383 0.169150 0.291681
+ 0.343829 0.370942 0.388689
+
+
+ k=( 0.000000 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191990 0.052292 0.133234 0.189231 0.305468
+ 0.330635 0.348712 0.425961
+
+
+ k=( -0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182816 0.030215 0.151200 0.157564 0.291167
+ 0.330131 0.371983 0.403297
+
+
+ k=( -0.222222 -0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163042 0.009010 0.100946 0.149998 0.306634
+ 0.338016 0.380635 0.410276
+
+
+ k=( -0.333333 -0.111111 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134924 -0.017116 0.062568 0.131517 0.319005
+ 0.352540 0.383697 0.457111
+
+
+ k=( -0.444444 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109868 -0.044126 0.054569 0.116627 0.300792
+ 0.370370 0.427442 0.444634
+
+
+ k=( 0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094150 -0.053999 0.059719 0.084787 0.343904
+ 0.354256 0.374565 0.437305
+
+
+ k=( 0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123226 -0.029808 0.075067 0.106976 0.285591
+ 0.352505 0.388549 0.485128
+
+
+ k=( 0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147596 -0.009679 0.101759 0.127354 0.264367
+ 0.360927 0.398095 0.417168
+
+
+ k=( 0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163097 0.009570 0.099090 0.151840 0.304558
+ 0.339873 0.381625 0.407853
+
+
+ k=( 0.000000 -0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168319 0.020506 0.085751 0.172718 0.308431
+ 0.359665 0.377536 0.416945
+
+
+ k=( -0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162877 0.008378 0.100132 0.151659 0.305939
+ 0.339615 0.380579 0.408912
+
+
+ k=( -0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147125 -0.011328 0.102042 0.128256 0.265619
+ 0.359571 0.398733 0.417602
+
+
+ k=( -0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122446 -0.031658 0.074831 0.108407 0.286659
+ 0.351267 0.389669 0.484811
+
+
+ k=( -0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093152 -0.055463 0.059529 0.085496 0.344608
+ 0.353927 0.375025 0.436424
+
+
+ k=( 0.444444 0.666667 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096617 -0.050308 0.061323 0.081785 0.347243
+ 0.349106 0.373876 0.439889
+
+
+ k=( 0.333333 0.666667 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111004 -0.043225 0.060636 0.110284 0.295922
+ 0.373969 0.425177 0.448586
+
+
+ k=( -0.222222 0.333333 -0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124093 -0.042567 0.081788 0.132686 0.269670
+ 0.390340 0.403804 0.431502
+
+
+ k=( 0.111111 -0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134098 -0.035914 0.092089 0.138142 0.308085
+ 0.326454 0.403413 0.446729
+
+
+ k=( 0.000000 -0.333333 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138219 -0.023191 0.069993 0.153163 0.290050
+ 0.381401 0.387015 0.466877
+
+
+ k=( -0.111111 -0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134400 -0.018646 0.062628 0.132612 0.320690
+ 0.351618 0.383718 0.456999
+
+
+ k=( -0.222222 -0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122167 -0.032231 0.074084 0.109616 0.286421
+ 0.351295 0.390892 0.483558
+
+
+ k=( -0.333333 -0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103191 -0.051147 0.063629 0.115930 0.248597
+ 0.340466 0.473304 0.474328
+
+
+ k=( -0.444444 -0.333333 0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087421 -0.062591 0.060014 0.094614 0.279534
+ 0.341075 0.448520 0.458582
+
+
+ k=( 0.444444 0.555556 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125621 -0.022710 0.068679 0.108386 0.287290
+ 0.350083 0.386987 0.477855
+
+
+ k=( 0.333333 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136949 -0.010967 0.062869 0.126301 0.314060
+ 0.354130 0.384186 0.458108
+
+
+ k=( 0.222222 0.555556 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139909 -0.019435 0.073812 0.146160 0.283476
+ 0.387347 0.391635 0.465164
+
+
+ k=( 0.111111 0.555556 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134853 -0.034168 0.092736 0.135860 0.312799
+ 0.322185 0.404464 0.440683
+
+
+ k=( 0.000000 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123575 -0.042556 0.075105 0.138978 0.276310
+ 0.386925 0.395737 0.429468
+
+
+ k=( 0.111111 0.444444 -0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108674 -0.046352 0.054973 0.117218 0.302237
+ 0.370165 0.425576 0.444577
+
+
+ k=( 0.222222 0.444444 -0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092247 -0.056731 0.059155 0.086265 0.344653
+ 0.354548 0.375233 0.435430
+
+
+ k=( 0.333333 0.444444 -0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087522 -0.062453 0.059966 0.094614 0.279544
+ 0.341109 0.447987 0.458975
+
+
+ k=( 0.555556 0.555556 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107274 -0.043340 0.059305 0.116250 0.248978
+ 0.340438 0.465698 0.471687
+
+
+ k=( 0.444444 0.444444 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133967 -0.013125 0.091688 0.112435 0.242312
+ 0.282552 0.478356 0.479608
+
+
+ k=( 0.333333 0.444444 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153964 0.013576 0.095019 0.117983 0.273926
+ 0.310354 0.401438 0.466413
+
+
+ k=( 0.222222 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163956 0.013316 0.101746 0.144421 0.309845
+ 0.333668 0.379816 0.409433
+
+
+ k=( 0.111111 0.444444 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163559 -0.006658 0.128472 0.163339 0.291732
+ 0.336918 0.349307 0.472866
+
+
+ k=( 0.000000 0.444444 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153235 -0.024249 0.131538 0.154968 0.287246
+ 0.333236 0.353592 0.450160
+
+
+ k=( -0.111111 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134346 -0.034886 0.088551 0.141138 0.309752
+ 0.328290 0.399157 0.441073
+
+
+ k=( -0.222222 0.444444 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109394 -0.045286 0.055938 0.115930 0.299233
+ 0.373710 0.426715 0.444047
+
+
+ k=( 0.666667 0.444444 0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085015 -0.065337 0.058132 0.096858 0.281646
+ 0.339112 0.447589 0.458851
+
+
+ k=( 0.555556 0.444444 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105869 -0.045475 0.085102 0.091184 0.267914
+ 0.278178 0.465171 0.535561
+
+
+ k=( 0.444444 0.333333 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154186 0.014824 0.094830 0.116853 0.274320
+ 0.310365 0.400078 0.466705
+
+
+ k=( 0.333333 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177439 0.050845 0.119080 0.132672 0.260200
+ 0.323816 0.404233 0.414962
+
+
+ k=( 0.222222 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190539 0.069948 0.120440 0.160626 0.293814
+ 0.343154 0.366182 0.388868
+
+
+ k=( 0.111111 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192525 0.056709 0.136147 0.179341 0.303749
+ 0.338629 0.342816 0.425289
+
+
+ k=( 0.000000 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183310 0.033762 0.146473 0.158204 0.291891
+ 0.336169 0.363792 0.398013
+
+
+ k=( -0.111111 0.333333 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163527 0.012146 0.096723 0.151475 0.307620
+ 0.340977 0.378532 0.401414
+
+
+ k=( -0.222222 0.333333 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135476 -0.015395 0.062340 0.130387 0.317513
+ 0.352832 0.384150 0.457788
+
+
+ k=( -0.333333 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110839 -0.042926 0.057546 0.112980 0.299869
+ 0.367881 0.425660 0.447993
+
+
+ k=( 0.555556 0.333333 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124655 -0.025681 0.071767 0.106995 0.289835
+ 0.348724 0.384477 0.483078
+
+
+ k=( 0.444444 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164342 0.015432 0.100860 0.143310 0.309842
+ 0.332721 0.380352 0.408035
+
+
+ k=( 0.333333 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190660 0.071673 0.120169 0.158779 0.294300
+ 0.342569 0.365582 0.389199
+
+
+ k=( 0.222222 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207458 0.109355 0.162557 0.164314 0.285926
+ 0.334091 0.356951 0.384360
+
+
+ k=( 0.111111 0.222222 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213098 0.123803 0.156559 0.193643 0.312081
+ 0.318932 0.321865 0.398998
+
+
+ k=( 0.000000 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207224 0.103161 0.163581 0.170044 0.287201
+ 0.335034 0.357771 0.384133
+
+
+ k=( -0.111111 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190185 0.065643 0.120278 0.166230 0.292307
+ 0.343712 0.369131 0.388842
+
+
+ k=( -0.222222 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163646 0.012107 0.099589 0.148669 0.304608
+ 0.336846 0.382890 0.409574
+
+
+ k=( -0.333333 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135280 -0.033280 0.093602 0.134788 0.308052
+ 0.323019 0.405953 0.447793
+
+
+ k=( 0.555556 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135841 -0.031965 0.094407 0.132724 0.312951
+ 0.318482 0.406822 0.442852
+
+
+ k=( 0.444444 0.111111 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164095 -0.004659 0.128357 0.161825 0.290864
+ 0.335934 0.349019 0.473619
+
+
+ k=( 0.333333 0.111111 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192719 0.058619 0.135846 0.177477 0.302883
+ 0.339511 0.341354 0.425855
+
+
+ k=( 0.222222 0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213152 0.125775 0.156342 0.191244 0.312131
+ 0.320050 0.320756 0.398806
+
+
+ k=( 0.111111 0.111111 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222685 0.162994 0.191031 0.196224 0.293748
+ 0.311782 0.315370 0.365314
+
+
+ k=( 0.000000 0.111111 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220648 0.163575 0.176759 0.187262 0.283108
+ 0.331962 0.335723 0.356945
+
+
+ k=( -0.111111 0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207154 0.101567 0.159981 0.176468 0.285394
+ 0.330991 0.362782 0.386982
+
+
+ k=( -0.222222 0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183295 0.033438 0.148895 0.157034 0.288994
+ 0.328881 0.371069 0.405580
+
+
+ k=( -0.333333 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153674 -0.023239 0.140147 0.145903 0.283968
+ 0.326669 0.361998 0.457094
+
+
+ k=( 0.555556 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140537 -0.042906 0.130208 0.150428 0.283954
+ 0.328005 0.353075 0.504342
+
+
+ k=( 0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153922 -0.022245 0.131001 0.154286 0.286262
+ 0.331694 0.353684 0.451363
+
+
+ k=( 0.333333 0.000000 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183538 0.035340 0.145585 0.157766 0.290885
+ 0.335098 0.363610 0.399128
+
+
+ k=( 0.222222 0.000000 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207281 0.104599 0.162301 0.169818 0.286858
+ 0.334655 0.357644 0.384140
+
+
+ k=( 0.111111 0.000000 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220647 0.162488 0.178783 0.186432 0.283067
+ 0.332582 0.334986 0.356886
+
+
+ k=( 0.000000 0.000000 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222552 0.152071 0.194845 0.205395 0.299402
+ 0.308612 0.314663 0.362753
+
+
+ k=( -0.111111 0.000000 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212881 0.117063 0.156859 0.202950 0.309996
+ 0.317425 0.325255 0.399500
+
+
+ k=( -0.222222 0.000000 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192303 0.055434 0.131286 0.188136 0.303766
+ 0.329555 0.347909 0.427257
+
+
+ k=( -0.333333 0.000000 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163565 -0.006152 0.121908 0.171488 0.292380
+ 0.335050 0.345052 0.474842
+
+
+ k=( -0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140253 -0.043220 0.122418 0.159330 0.286066
+ 0.331800 0.344747 0.503677
+
+
+ k=( 0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135164 -0.032798 0.087319 0.141262 0.308396
+ 0.328377 0.397784 0.442424
+
+
+ k=( 0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163728 0.013295 0.095720 0.151698 0.306273
+ 0.341230 0.379625 0.400135
+
+
+ k=( 0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190180 0.065518 0.120388 0.166309 0.292345
+ 0.343767 0.368942 0.388642
+
+
+ k=( 0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207091 0.099977 0.161275 0.176984 0.285787
+ 0.331219 0.362817 0.386719
+
+
+ k=( 0.000000 -0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212825 0.115322 0.157465 0.204797 0.310054
+ 0.316442 0.326203 0.399523
+
+
+ k=( -0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207029 0.098480 0.162647 0.177278 0.286203
+ 0.331524 0.362824 0.386490
+
+
+ k=( -0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190053 0.063843 0.121005 0.167760 0.292035
+ 0.343909 0.369780 0.388484
+
+
+ k=( -0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163541 0.012323 0.095849 0.152728 0.305215
+ 0.342107 0.380195 0.400432
+
+
+ k=( -0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135012 -0.033172 0.087298 0.141635 0.307706
+ 0.329001 0.397653 0.443480
+
+
+ k=( -0.444444 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110217 -0.043595 0.055034 0.115992 0.299267
+ 0.372168 0.428159 0.444183
+
+
+ k=( -0.333333 0.222222 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135457 -0.015482 0.062404 0.130418 0.317379
+ 0.353225 0.383846 0.457518
+
+
+ k=( -0.222222 0.222222 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163426 0.010861 0.100687 0.148521 0.305907
+ 0.336648 0.381799 0.410627
+
+
+ k=( -0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183055 0.031808 0.149798 0.157594 0.290039
+ 0.329432 0.371612 0.404439
+
+
+ k=( 0.000000 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192103 0.053494 0.132019 0.189592 0.304754
+ 0.329218 0.348817 0.426845
+
+
+ k=( 0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189929 0.062330 0.121439 0.169202 0.291700
+ 0.343858 0.370837 0.388565
+
+
+ k=( 0.222222 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176605 0.042165 0.129301 0.132092 0.259074
+ 0.321955 0.408195 0.422720
+
+
+ k=( -0.333333 -0.222222 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153077 0.008971 0.095232 0.122647 0.272422
+ 0.310227 0.406674 0.466092
+
+
+ k=( -0.444444 -0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123289 -0.028682 0.068470 0.112871 0.288352
+ 0.348806 0.390903 0.477038
+
+
+ k=( 0.555556 0.333333 -0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084881 -0.065507 0.058178 0.096861 0.281634
+ 0.339080 0.448094 0.458486
+
+
+ k=( -0.333333 0.333333 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109964 -0.044750 0.058554 0.112934 0.299740
+ 0.369492 0.424131 0.448278
+
+
+ k=( -0.222222 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134432 -0.035424 0.094930 0.134664 0.309495
+ 0.322789 0.407251 0.446449
+
+
+ k=( -0.111111 0.333333 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152968 -0.025276 0.139958 0.147396 0.284957
+ 0.327546 0.362487 0.455914
+
+
+ k=( 0.000000 0.333333 -0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163016 -0.008180 0.122419 0.172586 0.293284
+ 0.336248 0.345125 0.474880
+
+
+ k=( 0.111111 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163147 0.010233 0.096917 0.153578 0.305476
+ 0.342679 0.379672 0.402084
+
+
+ k=( 0.222222 0.333333 -0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152852 0.007836 0.095493 0.123566 0.272080
+ 0.310208 0.407943 0.466200
+
+
+ k=( 0.333333 0.333333 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132477 -0.018219 0.096541 0.112136 0.241321
+ 0.282289 0.481733 0.486955
+
+
+ k=( 0.444444 0.333333 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103907 -0.048996 0.084493 0.093827 0.266423
+ 0.279048 0.470733 0.536279
+
+
+ k=( 0.444444 0.555556 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105476 -0.046203 0.085103 0.091617 0.267606
+ 0.278352 0.466345 0.535784
+
+
+ k=( 0.333333 0.555556 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123955 -0.027657 0.072987 0.107176 0.289629
+ 0.348996 0.385294 0.484148
+
+
+ k=( 0.222222 0.555556 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134870 -0.034431 0.095586 0.133069 0.313377
+ 0.319205 0.408008 0.442585
+
+
+ k=( 0.111111 0.555556 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139372 -0.045423 0.130207 0.151790 0.284867
+ 0.328971 0.353440 0.505315
+
+
+ k=( 0.000000 0.444444 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139083 -0.045744 0.122860 0.160193 0.286990
+ 0.333681 0.344231 0.504559
+
+
+ k=( 0.111111 0.444444 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134028 -0.035640 0.088488 0.141899 0.308330
+ 0.329565 0.398834 0.443286
+
+
+ k=( 0.222222 0.444444 -0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122576 -0.030591 0.069570 0.113062 0.288206
+ 0.349087 0.391631 0.478198
+
+
+ k=( 0.333333 0.444444 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103505 -0.049692 0.084494 0.094205 0.266138
+ 0.279234 0.471802 0.536220
+
+
+ k=( 0.444444 0.444444 -0.111111): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082577 -0.073239 0.084194 0.105419 0.236022
+ 0.268057 0.540734 0.551821
+
+
+ k=( 0.444444 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108812 -0.046955 0.104084 0.106162 0.228712
+ 0.243581 0.544758 0.544920
+
+
+ k=( 0.333333 0.444444 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132951 -0.016433 0.092451 0.114498 0.243348
+ 0.280854 0.478919 0.485049
+
+
+ k=( 0.222222 0.444444 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147836 -0.008182 0.096195 0.131336 0.267954
+ 0.358388 0.396532 0.413802
+
+
+ k=( 0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153120 -0.024696 0.134003 0.152935 0.286284
+ 0.330060 0.358103 0.452363
+
+
+ k=( 0.000000 0.444444 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149637 -0.040271 0.158546 0.169600 0.261336
+ 0.324297 0.337392 0.491001
+
+
+ k=( -0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139197 -0.045614 0.125174 0.157519 0.286060
+ 0.330570 0.349194 0.504762
+
+
+ k=( 0.222222 0.555556 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123756 -0.042614 0.077515 0.136860 0.273347
+ 0.388056 0.399760 0.429886
+
+
+ k=( 0.333333 0.555556 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103733 -0.049624 0.060125 0.118355 0.250895
+ 0.338496 0.468005 0.474282
+
+
+ k=( 0.555556 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079709 -0.076171 0.082126 0.107523 0.238141
+ 0.266011 0.539617 0.551496
+
+
+ k=( 0.444444 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133252 -0.015396 0.091472 0.114555 0.243552
+ 0.280891 0.477958 0.483859
+
+
+ k=( 0.333333 0.333333 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159764 0.022045 0.117956 0.120291 0.233695
+ 0.280190 0.469385 0.469709
+
+
+ k=( 0.222222 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176885 0.045092 0.122739 0.135239 0.260542
+ 0.321851 0.405854 0.420128
+
+
+ k=( 0.111111 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183202 0.032889 0.148148 0.157763 0.291169
+ 0.332785 0.367582 0.400498
+
+
+ k=( 0.000000 0.333333 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178494 0.010369 0.165019 0.176110 0.268752
+ 0.329257 0.341962 0.491051
+
+
+ k=( -0.111111 0.333333 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163239 -0.007527 0.124297 0.169447 0.292536
+ 0.336006 0.347385 0.472819
+
+
+ k=( -0.222222 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138910 -0.021609 0.071191 0.150740 0.287037
+ 0.383656 0.389292 0.465443
+
+
+ k=( -0.333333 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110249 -0.042468 0.046971 0.131316 0.265262
+ 0.417048 0.440396 0.461406
+
+
+ k=( 0.555556 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104604 -0.047999 0.059254 0.118419 0.250972
+ 0.338476 0.466572 0.473702
+
+
+ k=( 0.444444 0.222222 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148366 -0.006000 0.094200 0.131531 0.268072
+ 0.358454 0.395995 0.411945
+
+
+ k=( 0.333333 0.222222 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177053 0.046862 0.120728 0.135300 0.260758
+ 0.322200 0.405008 0.418649
+
+
+ k=( 0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197516 0.093822 0.144640 0.147717 0.254481
+ 0.336021 0.397379 0.397606
+
+
+ k=( 0.111111 0.222222 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207167 0.101581 0.163556 0.172292 0.286731
+ 0.333153 0.359927 0.385067
+
+
+ k=( 0.000000 0.222222 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205379 0.079450 0.177333 0.188795 0.282514
+ 0.326950 0.337396 0.435838
+
+
+ k=( -0.111111 0.222222 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192276 0.054910 0.133022 0.186055 0.304040
+ 0.332470 0.347133 0.425965
+
+
+ k=( -0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168888 0.023847 0.085017 0.169952 0.305408
+ 0.362895 0.375766 0.418151
+
+
+ k=( -0.333333 0.222222 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139326 -0.020178 0.070086 0.150918 0.287075
+ 0.382230 0.388167 0.466728
+
+
+ k=( 0.555556 0.222222 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124848 -0.040115 0.075909 0.137087 0.273439
+ 0.386682 0.397891 0.430941
+
+
+ k=( 0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153866 -0.022468 0.132201 0.153302 0.285775
+ 0.330089 0.355979 0.452442
+
+
+ k=( 0.333333 0.111111 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183485 0.034897 0.146448 0.157520 0.290520
+ 0.333383 0.365558 0.400358
+
+
+ k=( 0.222222 0.111111 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207253 0.103776 0.162514 0.170731 0.286626
+ 0.333670 0.358783 0.384642
+
+
+ k=( 0.111111 0.111111 0.000000): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220646 0.161926 0.180114 0.185727 0.283042
+ 0.333356 0.334142 0.356851
+
+
+ k=( 0.000000 0.111111 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222579 0.154111 0.192582 0.205307 0.297997
+ 0.308242 0.316001 0.363263
+
+
+ k=( -0.111111 0.111111 0.000000): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212937 0.118957 0.156047 0.201200 0.309629
+ 0.318888 0.324114 0.399458
+
+
+ k=( -0.222222 0.111111 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192389 0.056160 0.131756 0.186387 0.303393
+ 0.331111 0.347159 0.426792
+
+
+ k=( -0.333333 0.111111 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163675 -0.005824 0.122829 0.169935 0.291995
+ 0.334877 0.346243 0.473818
+
+
+ k=( -0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140309 -0.043156 0.123552 0.158016 0.285592
+ 0.330263 0.347223 0.503742
+
+
+ k=( -0.444444 0.000000 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150597 -0.037987 0.157586 0.169432 0.260579
+ 0.323068 0.336766 0.490121
+
+
+ k=( -0.333333 0.000000 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178867 0.012148 0.163957 0.175860 0.267929
+ 0.328053 0.341366 0.491121
+
+
+ k=( -0.222222 0.000000 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205503 0.081186 0.176026 0.188363 0.281540
+ 0.326169 0.337249 0.436587
+
+
+ k=( -0.111111 0.000000 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222606 0.156266 0.190778 0.204595 0.296718
+ 0.308457 0.316680 0.363763
+
+
+ k=( 0.000000 0.000000 0.000000): 259 3-d basis functions
+ the 8 eigenvalues are:
+ -0.228430 0.198309 0.203900 0.215992 0.293993
+ 0.300755 0.304267 0.321009
+
+
+ fermi energy and band-weighting factors:
+
+FERMIE:
+ first approx. to ef (T=0) : 0.215992 htr (energy of the highest occ. eigenvalue)
+ number of occ. states (T=0) : 1460
+ first approx. to seigv (T=0) : 0.176434 htr
+ sum of weights of occ. states : 4.000000
+ sum of semicore eigenvalues : 0.000000 htr
+ sum of semicore charge : 0.000000 e
+
+
+
+FERHIS: Fermi-Energy by histogram:
+
+ bandgap : 0.012008 htr
+ charge neutrality (T=0) : 0.000000 (zero if the highest occ. eigenvalue is "entirely" occupied)
+
+ EF_NEWTON: Adjust Fermi-Energy by Newton-Method.
+
+ Number of iterations needed : 4
+ The error in the weight is : 0.81881E-14
+ The error in ef is : -0.58827E-12 htr
+
+
+ --> new fermi energy : 0.221268 htr
+ valence charge : 8.000000 e
+ actual charge blw ef-8kt : 7.997257 e
+ actual charge blw ef+8kt : 8.000000 e
+ number of occ. states : 1463
+ sum of the valence weights : 4.000000
+ entropy : 0.000200 *kb htr/K = 0.00000 htr/K
+
+ sum of val. single particle energies: 0.1764343869 htr
+
+
+
+ valence density: spin= 1
+
+ l-like charge
+ atom s p d f total
+ --> 1 0.89050 1.17095 0.08212 0.00603 2.15119
+ --> 2 0.89050 1.17095 0.08212 0.00603 2.15119
+ Energy Parameters for spin: 1
+ Max. mismatch of energy parameters: 0.000000
+
+ energy parameters for window 1
+ atom s p d f
+ --> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+ --> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+
+ total charge for spin 1= 8.000000
+ interst. charge = 3.697621
+ mt charge= 2.151190 2.151190
+
+ total charge = 8.000000
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7107 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0872 4.
+ atom type 1 (spin 1)
+ kinetic energy= 0.285372374264E+03 sum of the eigenvalues= -0.158399834756E+03
+ 0.00178911 electrons lost from core.
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7107 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0872 4.
+ atom type 2 (spin 1)
+ kinetic energy= 0.285372374286E+03 sum of the eigenvalues= -0.158399834840E+03
+ 0.00178911 electrons lost from core.
+
+ alpha= 1.39394 acoff= 0.09674
+
+ alpha= 1.39394 acoff= 0.09674
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701098
+ mt charge= 12.149451 12.149451
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701098
+ mt charge= 12.149451 12.149451
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+
+ t o t a l e n e r g y
+
+ sum of eigenvalues = -316.6232352089
+
+ density-coulomb potential int -844.4026743441
+
+ density-effective potential i -898.3128395892
+
+ charge density-ex.-corr.energ -41.7445071735
+
+ FORCES: EQUATION A3 FOR ATOM TYPE 1
+ FX_A3= -0.013531 0.000000 FY_A3= -0.008920 0.000000 FZ_A3= -0.004206 0.000000
+ FORCES: EQUATION A3 FOR ATOM TYPE 2
+ FX_A3= 0.013531 0.000000 FY_A3= 0.008921 0.000000 FZ_A3= 0.004206 0.000000
+
+ el.-nucl. inter. diff. m.t. 342.2718199670
+
+ Madelung term for atom type: -6.6358322507
+
+ el.-nucl. inter. diff. m.t. 342.2718198604
+
+ Madelung term for atom type: -6.6358322890
+
+
+ ----> total energy= -580.0715443323 htr
+
+ ***** TOTAL FORCES ON ATOMS *****
+
+ TOTAL FORCE FOR ATOM TYPE= 1 X= 1.292 Y= 1.292 Z= 1.292
+ FX_TOT=-0.013531 FY_TOT=-0.008920 FZ_TOT=-0.004206
+ TOTAL FORCE FOR ATOM TYPE= 2 X= -1.369 Y= -1.344 Z= -1.318
+ FX_TOT= 0.013531 FY_TOT= 0.008921 FZ_TOT= 0.004206
+eps_force= 0.00001max= 0.00000
+
+
+ ---->(tkb*entropy) TS= 0.0000001997 htr
+
+
+ ----> free energy= -580.0715445320 htr
+
+
+ extrapolation for T->0
+ ----> total electron energy= -580.0715444322 htr
+ wrtdop title:alpha Si ordered*
+ wrtdop title:alpha Si ordered*
+ <vi|w|Fm> for it 2 0.000064
+ <vi|w|Fm> for it 3 -0.000121
+ <vi|w|Fm> for it 4 0.000003
+ <vi|w|Fm> for it 5 -0.000499
+ <vi|w|Fm> for it 6 0.000526
+ <vi|w|Fm> for it 7 0.000008
+ <vi|w|Fm> for it 8 0.008941
+ <vi|w|Fm> for it 9 0.017335
+ <vi|w|Fm> for it10 0.059370
+
+----> distance of charge densities for spin 1 it= 11: 0.000296 me/bohr**3
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701106
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701106
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+ ******* it= 11 is completed********
+
+
+
+ it= 12
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701106
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701106
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+ p o t e n t i a l g e n e r a t o r
+
+
+ multipole moments for atom type= 1
+
+ l m original plane wave
+ 0 0 -0.52203E+00 0.00000E+00 0.77848E+00 -0.18797E-14
+ 1 0 0.16734E-02 0.00000E+00 0.14127E-02 -0.88324E-15
+ 1 1 -0.49363E-02 0.31538E-02 -0.40563E-02 0.25988E-02
+ 1 -1 0.49363E-02 0.31538E-02 0.40563E-02 0.25988E-02
+ 1 1 -0.49363E-02 0.31538E-02 -0.40563E-02 0.25988E-02
+ 1 -1 0.49363E-02 0.31538E-02 0.40563E-02 0.25988E-02
+ 2 0 0.52203E-03 0.00000E+00 0.49875E-03 0.30513E-16
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29032E-03 0.58685E-02 -0.27746E-03 0.56344E-02
+ 2 -2 -0.29032E-03 -0.58685E-02 -0.27746E-03 -0.56344E-02
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29032E-03 0.58685E-02 -0.27746E-03 0.56344E-02
+ 2 -2 -0.29032E-03 -0.58685E-02 -0.27746E-03 -0.56344E-02
+ 3 0 -0.84953E-02 0.00000E+00 -0.82483E-02 -0.11537E-14
+ 3 1 -0.10736E-01 0.72030E-02 -0.10356E-01 0.69546E-02
+ 3 -1 0.10736E-01 0.72030E-02 0.10356E-01 0.69546E-02
+ 3 2 -0.55444E-05 0.46967E+00 -0.47340E-05 0.46256E+00
+ 3 -2 -0.55444E-05 -0.46967E+00 -0.47340E-05 -0.46256E+00
+ 3 3 0.13842E-01 0.92682E-02 0.13355E-01 0.89520E-02
+ 3 -3 -0.13842E-01 0.92682E-02 -0.13355E-01 0.89520E-02
+ 3 1 -0.10736E-01 0.72030E-02 -0.10356E-01 0.69546E-02
+ 3 -1 0.10736E-01 0.72030E-02 0.10356E-01 0.69546E-02
+ 3 2 -0.55444E-05 0.46967E+00 -0.47340E-05 0.46256E+00
+ 3 -2 -0.55444E-05 -0.46967E+00 -0.47340E-05 -0.46256E+00
+ 3 3 0.13842E-01 0.92682E-02 0.13355E-01 0.89520E-02
+ 3 -3 -0.13842E-01 0.92682E-02 -0.13355E-01 0.89520E-02
+ 4 0 -0.27309E+00 0.00000E+00 -0.26912E+00 0.11287E-14
+ 4 1 0.34670E-03 -0.37977E-03 0.41295E-03 -0.48739E-03
+ 4 -1 -0.34670E-03 -0.37977E-03 -0.41295E-03 -0.48739E-03
+ 4 2 -0.31491E-03 -0.10924E-02 -0.30581E-03 -0.11521E-02
+ 4 -2 -0.31491E-03 0.10924E-02 -0.30581E-03 0.11521E-02
+ 4 3 0.83822E-03 0.95988E-03 0.10181E-02 0.12472E-02
+ 4 -3 -0.83822E-03 0.95988E-03 -0.10181E-02 0.12472E-02
+ 4 4 -0.16268E+00 -0.84935E-05 -0.16032E+00 -0.79850E-05
+ 4 -4 -0.16268E+00 0.84935E-05 -0.16032E+00 0.79850E-05
+ 4 1 0.34670E-03 -0.37977E-03 0.41295E-03 -0.48739E-03
+ 4 -1 -0.34670E-03 -0.37977E-03 -0.41295E-03 -0.48739E-03
+ 4 2 -0.31491E-03 -0.10924E-02 -0.30581E-03 -0.11521E-02
+ 4 -2 -0.31491E-03 0.10924E-02 -0.30581E-03 0.11521E-02
+ 4 3 0.83822E-03 0.95988E-03 0.10181E-02 0.12472E-02
+ 4 -3 -0.83822E-03 0.95988E-03 -0.10181E-02 0.12472E-02
+ 4 4 -0.16268E+00 -0.84935E-05 -0.16032E+00 -0.79850E-05
+ 4 -4 -0.16268E+00 0.84935E-05 -0.16032E+00 0.79850E-05
+ 5 0 0.53228E-02 0.00000E+00 0.52640E-02 -0.79917E-15
+ 5 1 0.43744E-02 -0.27155E-02 0.42149E-02 -0.26121E-02
+ 5 -1 -0.43744E-02 -0.27155E-02 -0.42149E-02 -0.26121E-02
+ 5 2 0.77403E-05 0.61510E-03 0.76071E-05 0.60126E-03
+ 5 -2 0.77403E-05 -0.61510E-03 0.76071E-05 -0.60126E-03
+ 5 3 0.17820E-01 0.11793E-01 0.17488E-01 0.11572E-01
+ 5 -3 -0.17820E-01 0.11793E-01 -0.17488E-01 0.11572E-01
+ 5 4 -0.46735E-02 -0.48302E-03 -0.45591E-02 -0.47202E-03
+ 5 -4 -0.46735E-02 0.48302E-03 -0.45591E-02 0.47202E-03
+ 5 5 -0.37256E-02 0.26169E-02 -0.37317E-02 0.26183E-02
+ 5 -5 0.37256E-02 0.26169E-02 0.37317E-02 0.26183E-02
+ 5 1 0.43744E-02 -0.27155E-02 0.42149E-02 -0.26121E-02
+ 5 -1 -0.43744E-02 -0.27155E-02 -0.42149E-02 -0.26121E-02
+ 5 2 0.77403E-05 0.61510E-03 0.76071E-05 0.60126E-03
+ 5 -2 0.77403E-05 -0.61510E-03 0.76071E-05 -0.60126E-03
+ 5 3 0.17820E-01 0.11793E-01 0.17488E-01 0.11572E-01
+ 5 -3 -0.17820E-01 0.11793E-01 -0.17488E-01 0.11572E-01
+ 5 4 -0.46735E-02 -0.48302E-03 -0.45591E-02 -0.47202E-03
+ 5 -4 -0.46735E-02 0.48302E-03 -0.45591E-02 0.47202E-03
+ 5 5 -0.37256E-02 0.26169E-02 -0.37317E-02 0.26183E-02
+ 5 -5 0.37256E-02 0.26169E-02 0.37317E-02 0.26183E-02
+ 6 0 0.10281E+00 0.00000E+00 0.10175E+00 0.12386E-14
+ 6 1 -0.64039E-02 0.97174E-02 -0.63488E-02 0.96355E-02
+ 6 -1 0.64039E-02 0.97174E-02 0.63488E-02 0.96355E-02
+ 6 2 0.11842E-03 -0.60791E-02 0.11734E-03 -0.60171E-02
+ 6 -2 0.11842E-03 0.60791E-02 0.11734E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62276E-02 -0.42488E-02 -0.61689E-02
+ 6 -3 0.42897E-02 -0.62276E-02 0.42488E-02 -0.61689E-02
+ 6 4 -0.19311E+00 -0.54792E-05 -0.19113E+00 -0.55820E-05
+ 6 -4 -0.19311E+00 0.54792E-05 -0.19113E+00 0.55820E-05
+ 6 5 -0.97093E-02 0.14433E-01 -0.96202E-02 0.14304E-01
+ 6 -5 0.97093E-02 0.14433E-01 0.96202E-02 0.14304E-01
+ 6 6 0.17606E-03 -0.20776E-02 0.17447E-03 -0.20575E-02
+ 6 -6 0.17606E-03 0.20776E-02 0.17447E-03 0.20575E-02
+ 6 1 -0.64039E-02 0.97174E-02 -0.63488E-02 0.96355E-02
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+ 8 6 0.32655E-03 -0.14342E-02 0.33087E-03 -0.14899E-02
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+ 8 3 -0.88121E-03 -0.12354E-02 -0.11223E-02 -0.16026E-02
+ 8 -3 0.88121E-03 -0.12354E-02 0.11223E-02 -0.16026E-02
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+ 8 5 -0.56800E-02 0.85186E-02 -0.61403E-02 0.92034E-02
+ 8 -5 0.56800E-02 0.85186E-02 0.61403E-02 0.92034E-02
+ 8 6 0.32655E-03 -0.14342E-02 0.33087E-03 -0.14899E-02
+ 8 -6 0.32655E-03 0.14342E-02 0.33087E-03 0.14899E-02
+ 8 7 -0.33965E-02 -0.50344E-02 -0.38739E-02 -0.57563E-02
+ 8 -7 0.33965E-02 -0.50344E-02 0.38739E-02 -0.57563E-02
+ 8 8 0.29792E-01 -0.13932E-05 0.32206E-01 -0.21262E-05
+ 8 -8 0.29792E-01 0.13932E-05 0.32206E-01 0.21262E-05
+
+ multipole moments for atom type= 2
+
+ l m original plane wave
+ 0 0 -0.52203E+00 0.00000E+00 0.77848E+00 -0.10188E-14
+ 1 0 -0.16734E-02 0.00000E+00 -0.14127E-02 0.36825E-15
+ 1 1 0.49363E-02 -0.31538E-02 0.40563E-02 -0.25988E-02
+ 1 -1 -0.49363E-02 -0.31538E-02 -0.40563E-02 -0.25988E-02
+ 1 1 0.49363E-02 -0.31538E-02 0.40563E-02 -0.25988E-02
+ 1 -1 -0.49363E-02 -0.31538E-02 -0.40563E-02 -0.25988E-02
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+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29035E-03 0.58685E-02 -0.27749E-03 0.56344E-02
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+ 3 3 -0.13842E-01 -0.92682E-02 -0.13355E-01 -0.89520E-02
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+ 4 0 -0.27309E+00 0.00000E+00 -0.26912E+00 0.24794E-14
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+ 4 -1 -0.34671E-03 -0.37969E-03 -0.41296E-03 -0.48732E-03
+ 4 2 -0.31491E-03 -0.10924E-02 -0.30580E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10924E-02 -0.30580E-03 0.11522E-02
+ 4 3 0.83822E-03 0.96039E-03 0.10181E-02 0.12477E-02
+ 4 -3 -0.83822E-03 0.96039E-03 -0.10181E-02 0.12477E-02
+ 4 4 -0.16268E+00 -0.85624E-05 -0.16032E+00 -0.80561E-05
+ 4 -4 -0.16268E+00 0.85624E-05 -0.16032E+00 0.80561E-05
+ 4 1 0.34671E-03 -0.37969E-03 0.41296E-03 -0.48732E-03
+ 4 -1 -0.34671E-03 -0.37969E-03 -0.41296E-03 -0.48732E-03
+ 4 2 -0.31491E-03 -0.10924E-02 -0.30580E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10924E-02 -0.30580E-03 0.11522E-02
+ 4 3 0.83822E-03 0.96039E-03 0.10181E-02 0.12477E-02
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+ 4 4 -0.16268E+00 -0.85624E-05 -0.16032E+00 -0.80561E-05
+ 4 -4 -0.16268E+00 0.85624E-05 -0.16032E+00 0.80561E-05
+ 5 0 -0.53228E-02 0.00000E+00 -0.52640E-02 -0.23671E-14
+ 5 1 -0.43744E-02 0.27155E-02 -0.42150E-02 0.26121E-02
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+ 5 2 -0.77890E-05 -0.61501E-03 -0.76562E-05 -0.60117E-03
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+ 5 3 -0.17820E-01 -0.11793E-01 -0.17488E-01 -0.11572E-01
+ 5 -3 0.17820E-01 -0.11793E-01 0.17488E-01 -0.11572E-01
+ 5 4 0.46738E-02 0.48354E-03 0.45594E-02 0.47257E-03
+ 5 -4 0.46738E-02 -0.48354E-03 0.45594E-02 -0.47257E-03
+ 5 5 0.37236E-02 -0.26169E-02 0.37296E-02 -0.26183E-02
+ 5 -5 -0.37236E-02 -0.26169E-02 -0.37296E-02 -0.26183E-02
+ 5 1 -0.43744E-02 0.27155E-02 -0.42150E-02 0.26121E-02
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+ 5 2 -0.77890E-05 -0.61501E-03 -0.76562E-05 -0.60117E-03
+ 5 -2 -0.77890E-05 0.61501E-03 -0.76562E-05 0.60117E-03
+ 5 3 -0.17820E-01 -0.11793E-01 -0.17488E-01 -0.11572E-01
+ 5 -3 0.17820E-01 -0.11793E-01 0.17488E-01 -0.11572E-01
+ 5 4 0.46738E-02 0.48354E-03 0.45594E-02 0.47257E-03
+ 5 -4 0.46738E-02 -0.48354E-03 0.45594E-02 -0.47257E-03
+ 5 5 0.37236E-02 -0.26169E-02 0.37296E-02 -0.26183E-02
+ 5 -5 -0.37236E-02 -0.26169E-02 -0.37296E-02 -0.26183E-02
+ 6 0 0.10281E+00 0.00000E+00 0.10175E+00 0.23125E-14
+ 6 1 -0.64039E-02 0.97175E-02 -0.63488E-02 0.96356E-02
+ 6 -1 0.64039E-02 0.97175E-02 0.63488E-02 0.96356E-02
+ 6 2 0.11860E-03 -0.60791E-02 0.11752E-03 -0.60171E-02
+ 6 -2 0.11860E-03 0.60791E-02 0.11752E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62284E-02 -0.42488E-02 -0.61697E-02
+ 6 -3 0.42897E-02 -0.62284E-02 0.42488E-02 -0.61697E-02
+ 6 4 -0.19311E+00 -0.55885E-05 -0.19113E+00 -0.56943E-05
+ 6 -4 -0.19311E+00 0.55885E-05 -0.19113E+00 0.56943E-05
+ 6 5 -0.97095E-02 0.14433E-01 -0.96203E-02 0.14304E-01
+ 6 -5 0.97095E-02 0.14433E-01 0.96203E-02 0.14304E-01
+ 6 6 0.17553E-03 -0.20772E-02 0.17391E-03 -0.20571E-02
+ 6 -6 0.17553E-03 0.20772E-02 0.17391E-03 0.20571E-02
+ 6 1 -0.64039E-02 0.97175E-02 -0.63488E-02 0.96356E-02
+ 6 -1 0.64039E-02 0.97175E-02 0.63488E-02 0.96356E-02
+ 6 2 0.11860E-03 -0.60791E-02 0.11752E-03 -0.60171E-02
+ 6 -2 0.11860E-03 0.60791E-02 0.11752E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62284E-02 -0.42488E-02 -0.61697E-02
+ 6 -3 0.42897E-02 -0.62284E-02 0.42488E-02 -0.61697E-02
+ 6 4 -0.19311E+00 -0.55885E-05 -0.19113E+00 -0.56943E-05
+ 6 -4 -0.19311E+00 0.55885E-05 -0.19113E+00 0.56943E-05
+ 6 5 -0.97095E-02 0.14433E-01 -0.96203E-02 0.14304E-01
+ 6 -5 0.97095E-02 0.14433E-01 0.96203E-02 0.14304E-01
+ 6 6 0.17553E-03 -0.20772E-02 0.17391E-03 -0.20571E-02
+ 6 -6 0.17553E-03 0.20772E-02 0.17391E-03 0.20571E-02
+ 7 0 -0.24634E-02 0.00000E+00 -0.24470E-02 -0.30876E-15
+ 7 1 -0.51588E-02 0.35463E-02 -0.51448E-02 0.35370E-02
+ 7 -1 0.51588E-02 0.35463E-02 0.51448E-02 0.35370E-02
+ 7 2 -0.24077E-05 0.12873E+00 -0.23974E-05 0.12878E+00
+ 7 -2 -0.24077E-05 -0.12873E+00 -0.23974E-05 -0.12878E+00
+ 7 3 0.12555E-02 0.85877E-03 0.12398E-02 0.84839E-03
+ 7 -3 -0.12555E-02 0.85877E-03 -0.12398E-02 0.84839E-03
+ 7 4 -0.24427E-02 0.36109E-03 -0.24432E-02 0.36198E-03
+ 7 -4 -0.24427E-02 -0.36109E-03 -0.24432E-02 -0.36198E-03
+ 7 5 0.27233E-02 -0.18617E-02 0.27423E-02 -0.18744E-02
+ 7 -5 -0.27233E-02 -0.18617E-02 -0.27423E-02 -0.18744E-02
+ 7 6 -0.43803E-05 0.11780E+00 -0.43125E-05 0.11784E+00
+ 7 -6 -0.43803E-05 -0.11780E+00 -0.43125E-05 -0.11784E+00
+ 7 7 0.47002E-02 0.32245E-02 0.46773E-02 0.32093E-02
+ 7 -7 -0.47002E-02 0.32245E-02 -0.46773E-02 0.32093E-02
+ 7 1 -0.51588E-02 0.35463E-02 -0.51448E-02 0.35370E-02
+ 7 -1 0.51588E-02 0.35463E-02 0.51448E-02 0.35370E-02
+ 7 2 -0.24077E-05 0.12873E+00 -0.23974E-05 0.12878E+00
+ 7 -2 -0.24077E-05 -0.12873E+00 -0.23974E-05 -0.12878E+00
+ 7 3 0.12555E-02 0.85877E-03 0.12398E-02 0.84839E-03
+ 7 -3 -0.12555E-02 0.85877E-03 -0.12398E-02 0.84839E-03
+ 7 4 -0.24427E-02 0.36109E-03 -0.24432E-02 0.36198E-03
+ 7 -4 -0.24427E-02 -0.36109E-03 -0.24432E-02 -0.36198E-03
+ 7 5 0.27233E-02 -0.18617E-02 0.27423E-02 -0.18744E-02
+ 7 -5 -0.27233E-02 -0.18617E-02 -0.27423E-02 -0.18744E-02
+ 7 6 -0.43803E-05 0.11780E+00 -0.43125E-05 0.11784E+00
+ 7 -6 -0.43803E-05 -0.11780E+00 -0.43125E-05 -0.11784E+00
+ 7 7 0.47002E-02 0.32245E-02 0.46773E-02 0.32093E-02
+ 7 -7 -0.47002E-02 0.32245E-02 -0.46773E-02 0.32093E-02
+ 8 0 0.52642E-01 0.00000E+00 0.56886E-01 -0.99872E-14
+ 8 1 0.59090E-03 -0.93638E-03 0.52883E-03 -0.83565E-03
+ 8 -1 -0.59090E-03 -0.93638E-03 -0.52883E-03 -0.83565E-03
+ 8 2 0.10447E-03 0.31325E-02 0.11473E-03 0.34716E-02
+ 8 -2 0.10447E-03 -0.31325E-02 0.11473E-03 -0.34716E-02
+ 8 3 -0.88122E-03 -0.12358E-02 -0.11223E-02 -0.16031E-02
+ 8 -3 0.88122E-03 -0.12358E-02 0.11223E-02 -0.16031E-02
+ 8 4 0.19351E-01 0.87882E-05 0.20944E-01 0.88494E-05
+ 8 -4 0.19351E-01 -0.87882E-05 0.20944E-01 -0.88494E-05
+ 8 5 -0.56801E-02 0.85179E-02 -0.61404E-02 0.92026E-02
+ 8 -5 0.56801E-02 0.85179E-02 0.61404E-02 0.92026E-02
+ 8 6 0.32691E-03 -0.14344E-02 0.33123E-03 -0.14900E-02
+ 8 -6 0.32691E-03 0.14344E-02 0.33123E-03 0.14900E-02
+ 8 7 -0.33965E-02 -0.50330E-02 -0.38739E-02 -0.57548E-02
+ 8 -7 0.33965E-02 -0.50330E-02 0.38739E-02 -0.57548E-02
+ 8 8 0.29792E-01 -0.14592E-05 0.32206E-01 -0.21945E-05
+ 8 -8 0.29792E-01 0.14592E-05 0.32206E-01 0.21945E-05
+ 8 1 0.59090E-03 -0.93638E-03 0.52883E-03 -0.83565E-03
+ 8 -1 -0.59090E-03 -0.93638E-03 -0.52883E-03 -0.83565E-03
+ 8 2 0.10447E-03 0.31325E-02 0.11473E-03 0.34716E-02
+ 8 -2 0.10447E-03 -0.31325E-02 0.11473E-03 -0.34716E-02
+ 8 3 -0.88122E-03 -0.12358E-02 -0.11223E-02 -0.16031E-02
+ 8 -3 0.88122E-03 -0.12358E-02 0.11223E-02 -0.16031E-02
+ 8 4 0.19351E-01 0.87882E-05 0.20944E-01 0.88494E-05
+ 8 -4 0.19351E-01 -0.87882E-05 0.20944E-01 -0.88494E-05
+ 8 5 -0.56801E-02 0.85179E-02 -0.61404E-02 0.92026E-02
+ 8 -5 0.56801E-02 0.85179E-02 0.61404E-02 0.92026E-02
+ 8 6 0.32691E-03 -0.14344E-02 0.33123E-03 -0.14900E-02
+ 8 -6 0.32691E-03 0.14344E-02 0.33123E-03 0.14900E-02
+ 8 7 -0.33965E-02 -0.50330E-02 -0.38739E-02 -0.57548E-02
+ 8 -7 0.33965E-02 -0.50330E-02 0.38739E-02 -0.57548E-02
+ 8 8 0.29792E-01 -0.14592E-05 0.32206E-01 -0.21945E-05
+ 8 -8 0.29792E-01 0.14592E-05 0.32206E-01 0.21945E-05
+
+ integral of pseudo charge density inside the slab= 0.000000 0.000000
+
+ coulomb potential in the interstitial region:
+
+ density-coulomb potential integrals
+
+
+ interstitial : 0.7807214476
+
+ muffin tin spheres : -845.1833360490
+
+ total density-coulomb potenti -844.4026146015
+ wrtdop title:alpha Si ordered*
+
+ interstitial potential average (vbar) = -0.027906
+
+ 999idsprs in starting of nmtxad= 0
+
+ density-effective potential integrals for spin 1
+
+
+ interstitial : -0.4749445941
+
+ muffin tin spheres : -897.8378435358
+
+ total density-effective poten -898.3127881299
+
+ charge density-energy density integrals
+
+
+ interstitial : -0.9795634034
+
+ muffin tin spheres : -40.7649502450
+
+ total charge density-energy d -41.7445136484
+ vgen: pottot deleted
+ wrtdop title:alpha Si ordered*
+ IT= 12 ISEC1= 99 standard diagonalization
+ Atom 1 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 1 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 1 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 1 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+ Atom 2 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 2 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 2 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 2 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+
+
+ wavefunction parameters for atom type 1:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13409 4.7800587E-01 -2.4465369E-01 2 -3.1232930E-01 -7.4530270E-01 2 1.0766710E-01 4.3267158E-01
+ 1 0.04999 -5.5348710E-01 9.9418273E-02 1 2.6599579E-01 7.3396796E-01 2 7.9521950E-02 4.3268664E-01
+ 2 0.24387 6.4439218E-01 1.6344253E-01 0 -2.3289854E-01 -7.3053287E-01 1 6.5178945E-02 4.3268414E-01
+ 3 0.41164 8.3800006E-01 7.5544843E-01 0 -1.2158489E-01 -6.2593056E-01 1 1.3122243E-02 4.3267873E-01
+ 4 0.41164 9.7736353E-01 1.4626809E+00 0 -8.2132587E-02 -5.6560527E-01 1 4.9166925E-03 4.3266820E-01
+ 5 0.41164 1.0889890E+00 2.2153832E+00 0 -6.1660945E-02 -5.2273998E-01 1 2.3795468E-03 4.3265549E-01
+ 6 0.41164 1.1859741E+00 3.0206232E+00 0 -4.8925250E-02 -4.8940792E-01 1 1.3189789E-03 4.3264038E-01
+ 7 0.41164 1.2734321E+00 3.8786657E+00 0 -4.0219931E-02 -4.6223314E-01 1 7.9808739E-04 4.3262283E-01
+ 8 0.41164 1.3539864E+00 4.7881049E+00 0 -3.3904804E-02 -4.3940067E-01 1 5.1413446E-04 4.3260278E-01
+
+
+ wavefunction parameters for atom type 2:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13409 4.7800586E-01 -2.4465369E-01 2 -3.1232931E-01 -7.4530270E-01 2 1.0766711E-01 4.3267158E-01
+ 1 0.04999 -5.5348710E-01 9.9418283E-02 1 2.6599579E-01 7.3396796E-01 2 7.9521951E-02 4.3268664E-01
+ 2 0.24387 6.4439217E-01 1.6344252E-01 0 -2.3289854E-01 -7.3053288E-01 1 6.5178946E-02 4.3268414E-01
+ 3 0.41164 8.3800006E-01 7.5544842E-01 0 -1.2158489E-01 -6.2593056E-01 1 1.3122243E-02 4.3267873E-01
+ 4 0.41164 9.7736353E-01 1.4626808E+00 0 -8.2132587E-02 -5.6560527E-01 1 4.9166925E-03 4.3266820E-01
+ 5 0.41164 1.0889890E+00 2.2153831E+00 0 -6.1660945E-02 -5.2273998E-01 1 2.3795469E-03 4.3265549E-01
+ 6 0.41164 1.1859741E+00 3.0206232E+00 0 -4.8925250E-02 -4.8940792E-01 1 1.3189789E-03 4.3264038E-01
+ 7 0.41164 1.2734321E+00 3.8786657E+00 0 -4.0219931E-02 -4.6223314E-01 1 7.9808739E-04 4.3262283E-01
+ 8 0.41164 1.3539864E+00 4.7881049E+00 0 -3.3904804E-02 -4.3940067E-01 1 5.1413446E-04 4.3260278E-01
+
+
+ k=( 0.444444 0.444444 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153280 -0.031293 0.159306 0.163882 0.258587
+ 0.324573 0.329870 0.487745
+
+
+ k=( 0.333333 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155807 -0.016636 0.134401 0.147133 0.282764
+ 0.327031 0.355424 0.456842
+
+
+ k=( 0.222222 0.444444 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149604 -0.001542 0.095572 0.126843 0.263607
+ 0.363102 0.395648 0.410692
+
+
+ k=( 0.111111 0.444444 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133882 -0.013596 0.094256 0.110453 0.240047
+ 0.284585 0.479228 0.481202
+
+
+ k=( 0.000000 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109044 -0.046475 0.102274 0.107596 0.228001
+ 0.244450 0.544473 0.545264
+
+
+ k=( -0.111111 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085594 -0.069897 0.085729 0.103582 0.233509
+ 0.270559 0.542643 0.551618
+
+
+ k=( 0.222222 0.555556 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107770 -0.042866 0.061525 0.114177 0.246329
+ 0.342994 0.468495 0.471697
+
+
+ k=( 0.333333 0.555556 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128235 -0.032822 0.076669 0.132189 0.268738
+ 0.386840 0.397743 0.434831
+
+
+ k=( 0.555556 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143573 -0.035778 0.125162 0.151858 0.282834
+ 0.327785 0.346526 0.501226
+
+
+ k=( 0.444444 0.333333 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155848 -0.016444 0.132471 0.148931 0.283239
+ 0.328016 0.353719 0.455743
+
+
+ k=( 0.333333 0.333333 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165140 -0.000120 0.121288 0.166960 0.290187
+ 0.336917 0.339240 0.476509
+
+
+ k=( 0.222222 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164629 0.017667 0.096393 0.146835 0.304000
+ 0.336244 0.384323 0.403148
+
+
+ k=( 0.111111 0.333333 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153777 0.012629 0.094953 0.119002 0.273270
+ 0.310800 0.402721 0.466475
+
+
+ k=( 0.000000 0.333333 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132897 -0.016358 0.090604 0.115990 0.245257
+ 0.279235 0.479960 0.483708
+
+
+ k=( -0.111111 0.333333 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104154 -0.048509 0.083709 0.094294 0.265639
+ 0.279963 0.470633 0.535967
+
+
+ k=( -0.222222 0.333333 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.090022 -0.059316 0.061330 0.092609 0.277041
+ 0.343700 0.449011 0.458082
+
+
+ k=( 0.666667 0.333333 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114369 -0.035890 0.057317 0.109589 0.294949
+ 0.369553 0.431857 0.447727
+
+
+ k=( 0.555556 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138135 -0.025714 0.090673 0.132751 0.308918
+ 0.319094 0.402803 0.446685
+
+
+ k=( 0.444444 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149664 -0.001050 0.093756 0.128137 0.264889
+ 0.361787 0.395654 0.409422
+
+
+ k=( 0.333333 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164637 0.017879 0.095589 0.147519 0.304347
+ 0.337081 0.383680 0.401195
+
+
+ k=( 0.222222 0.222222 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169430 0.026843 0.085213 0.166317 0.303689
+ 0.364729 0.374784 0.419056
+
+
+ k=( 0.111111 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163615 0.011823 0.100896 0.146666 0.310878
+ 0.335967 0.378024 0.407317
+
+
+ k=( 0.000000 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147501 -0.009116 0.094899 0.132985 0.270625
+ 0.356049 0.397572 0.412258
+
+
+ k=( -0.111111 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122437 -0.030788 0.069179 0.113230 0.291024
+ 0.346659 0.390281 0.479096
+
+
+ k=( -0.222222 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093423 -0.055017 0.059246 0.085568 0.343711
+ 0.355316 0.374634 0.436209
+
+
+ k=( 0.666667 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097547 -0.048784 0.061523 0.080911 0.346072
+ 0.350041 0.373358 0.440554
+
+
+ k=( 0.555556 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125938 -0.022156 0.070718 0.105886 0.286354
+ 0.351667 0.385263 0.480628
+
+
+ k=( 0.444444 0.111111 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133913 -0.013404 0.092962 0.111508 0.241158
+ 0.283572 0.478323 0.480871
+
+
+ k=( 0.333333 0.111111 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153753 0.012445 0.095195 0.118980 0.273444
+ 0.310523 0.402767 0.466291
+
+
+ k=( 0.222222 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163587 0.011512 0.101809 0.146042 0.310476
+ 0.335206 0.378640 0.409064
+
+
+ k=( 0.111111 0.111111 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163011 -0.008656 0.128772 0.164607 0.292702
+ 0.338562 0.348910 0.472761
+
+
+ k=( 0.000000 0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152470 -0.026481 0.133392 0.154507 0.287827
+ 0.333142 0.355790 0.449996
+
+
+ k=( -0.111111 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133329 -0.037373 0.089779 0.141346 0.310583
+ 0.328710 0.400404 0.440718
+
+
+ k=( -0.222222 0.111111 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108135 -0.047597 0.056391 0.116496 0.300711
+ 0.373507 0.424562 0.444466
+
+
+ k=( 0.666667 0.111111 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083651 -0.066855 0.057418 0.097684 0.282996
+ 0.337841 0.447238 0.458981
+
+
+ k=( 0.555556 0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105952 -0.045297 0.084656 0.091510 0.267532
+ 0.278610 0.465143 0.535450
+
+
+ k=( 0.444444 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108899 -0.046774 0.103234 0.106873 0.228438
+ 0.243916 0.544599 0.545104
+
+
+ k=( 0.333333 0.000000 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132760 -0.016957 0.092067 0.115205 0.244237
+ 0.279979 0.479889 0.485021
+
+
+ k=( 0.222222 0.000000 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147393 -0.009746 0.096561 0.132041 0.269258
+ 0.357131 0.397360 0.413956
+
+
+ k=( 0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152410 -0.026706 0.134674 0.153442 0.287354
+ 0.331573 0.358002 0.451120
+
+
+ k=( 0.000000 0.000000 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148643 -0.042575 0.160062 0.169132 0.262150
+ 0.326410 0.337164 0.491927
+
+
+ k=( -0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137974 -0.048174 0.125660 0.158290 0.287066
+ 0.332373 0.348737 0.505690
+
+
+ k=( 0.222222 0.000000 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122505 -0.045135 0.077910 0.137676 0.274764
+ 0.388984 0.399608 0.428465
+
+
+ k=( 0.333333 0.000000 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102677 -0.051272 0.059867 0.119117 0.252256
+ 0.337270 0.468608 0.474212
+
+
+ k=( 0.555556 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.078474 -0.077363 0.081258 0.108248 0.239502
+ 0.264779 0.538562 0.551413
+
+
+ k=( 0.444444 -0.111111 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084109 -0.071571 0.084954 0.104556 0.234726
+ 0.269327 0.541743 0.551730
+
+
+ k=( 0.333333 -0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103600 -0.049506 0.084206 0.094376 0.265845
+ 0.279578 0.471764 0.536105
+
+
+ k=( 0.222222 -0.111111 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122129 -0.031676 0.069958 0.113224 0.289558
+ 0.347963 0.391349 0.479274
+
+
+ k=( 0.111111 -0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133163 -0.037753 0.089736 0.141735 0.309838
+ 0.329372 0.400208 0.441880
+
+
+ k=( 0.000000 -0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137915 -0.048240 0.124476 0.159654 0.287522
+ 0.333934 0.346263 0.505543
+
+
+ k=( 0.111111 0.111111 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138153 -0.047979 0.130465 0.152824 0.285868
+ 0.330286 0.353446 0.506323
+
+
+ k=( 0.222222 0.111111 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133849 -0.036787 0.095366 0.134739 0.313951
+ 0.321067 0.407414 0.441289
+
+
+ k=( 0.333333 0.111111 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123242 -0.029372 0.072701 0.108563 0.290730
+ 0.347842 0.386361 0.483788
+
+
+ k=( 0.444444 0.111111 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105166 -0.046751 0.084807 0.092219 0.266954
+ 0.278934 0.467494 0.535857
+
+
+ k=( 0.555556 0.222222 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107504 -0.043140 0.060397 0.115273 0.247610
+ 0.341744 0.466893 0.471877
+
+
+ k=( 0.333333 -0.222222 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088828 -0.060831 0.060608 0.093662 0.278259
+ 0.342444 0.448233 0.458743
+
+
+ k=( 0.222222 -0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092355 -0.056556 0.059054 0.086289 0.344310
+ 0.355083 0.375080 0.435353
+
+
+ k=( 0.111111 -0.222222 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107762 -0.048133 0.055891 0.117150 0.302189
+ 0.371762 0.424121 0.444565
+
+
+ k=( 0.000000 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122418 -0.045102 0.076694 0.138745 0.276222
+ 0.388455 0.397627 0.428199
+
+
+ k=( 0.111111 0.222222 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133845 -0.036652 0.093967 0.136106 0.313706
+ 0.322507 0.405715 0.440282
+
+
+ k=( 0.222222 0.222222 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139156 -0.021638 0.074186 0.147349 0.284874
+ 0.388294 0.391059 0.464109
+
+
+ k=( 0.333333 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136452 -0.012567 0.062918 0.127526 0.315591
+ 0.353309 0.384294 0.457796
+
+
+ k=( 0.444444 0.222222 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125404 -0.023439 0.069404 0.108331 0.285807
+ 0.351643 0.387930 0.477879
+
+
+ k=( 0.555556 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128116 -0.032855 0.075274 0.133560 0.270061
+ 0.385933 0.396245 0.434509
+
+
+ k=( 0.333333 0.666667 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114055 -0.036412 0.056700 0.110434 0.296334
+ 0.367917 0.431056 0.448197
+
+
+ k=( 0.222222 0.666667 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096830 -0.049910 0.060978 0.081911 0.344986
+ 0.351751 0.373606 0.439645
+
+
+ k=( 0.111111 0.666667 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082090 -0.068550 0.056669 0.098526 0.284298
+ 0.336622 0.447320 0.458707
+
+
+ k=( 0.000000 0.333333 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102599 -0.051145 0.058677 0.119961 0.253650
+ 0.336088 0.467520 0.473760
+
+
+ k=( 0.111111 0.333333 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123270 -0.029057 0.071175 0.109777 0.291967
+ 0.346539 0.386542 0.482353
+
+
+ k=( 0.222222 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136471 -0.012477 0.062848 0.127497 0.315710
+ 0.352931 0.384607 0.458046
+
+
+ k=( 0.333333 0.333333 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141151 -0.014450 0.068537 0.148211 0.285077
+ 0.382633 0.384140 0.470155
+
+
+ k=( 0.444444 0.333333 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137818 -0.026205 0.087742 0.136429 0.306868
+ 0.323337 0.398963 0.446858
+
+
+ k=( 0.444444 0.555556 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143520 -0.035838 0.123536 0.153717 0.283274
+ 0.328614 0.344756 0.501150
+
+
+ k=( 0.333333 0.555556 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138010 -0.026039 0.090513 0.133232 0.307766
+ 0.320180 0.402669 0.447782
+
+
+ k=( 0.222222 0.555556 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125739 -0.022825 0.071411 0.105803 0.284926
+ 0.353160 0.386201 0.480745
+
+
+ k=( 0.111111 0.555556 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105703 -0.045729 0.084051 0.092346 0.266685
+ 0.279404 0.466263 0.535482
+
+
+ k=( 0.000000 0.555556 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079463 -0.076274 0.080299 0.108986 0.240824
+ 0.263607 0.537596 0.551237
+
+
+ k=( 0.111111 0.444444 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105311 -0.046454 0.084192 0.092632 0.266418
+ 0.279549 0.467438 0.535665
+
+
+ k=( 0.222222 0.444444 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125473 -0.023463 0.070731 0.107041 0.284672
+ 0.353135 0.387540 0.479334
+
+
+ k=( 0.333333 0.444444 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137851 -0.026286 0.089041 0.135067 0.306830
+ 0.322233 0.400715 0.447878
+
+
+ k=( 0.444444 0.444444 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143466 -0.035899 0.122144 0.155322 0.283736
+ 0.329990 0.342428 0.501109
+
+
+ k=( 0.444444 0.444444 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155893 -0.016241 0.130911 0.150326 0.283725
+ 0.329357 0.351648 0.454679
+
+
+ k=( 0.333333 0.444444 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165242 0.000191 0.122443 0.165163 0.289830
+ 0.335665 0.341500 0.475885
+
+
+ k=( 0.222222 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164788 0.018348 0.097308 0.144991 0.304808
+ 0.334404 0.384424 0.404723
+
+
+ k=( 0.111111 0.444444 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154000 0.013880 0.094611 0.118036 0.273641
+ 0.310805 0.401369 0.466703
+
+
+ k=( 0.000000 0.444444 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133200 -0.015303 0.089611 0.116052 0.245471
+ 0.279251 0.479041 0.482459
+
+
+ k=( -0.111111 0.444444 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104551 -0.047804 0.083595 0.094014 0.265900
+ 0.279803 0.469520 0.535942
+
+
+ k=( -0.222222 0.444444 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.089974 -0.059387 0.061361 0.092607 0.277035
+ 0.343677 0.449397 0.457782
+
+
+ k=( 0.666667 0.444444 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114248 -0.036042 0.056784 0.110244 0.294847
+ 0.370480 0.432309 0.446762
+
+
+ k=( 0.555556 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138107 -0.025617 0.089279 0.134173 0.308805
+ 0.320382 0.400949 0.445762
+
+
+ k=( 0.444444 0.333333 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165343 0.000488 0.123798 0.163160 0.289509
+ 0.335413 0.342740 0.475631
+
+
+ k=( 0.333333 0.333333 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179955 0.017494 0.165430 0.170026 0.265770
+ 0.329473 0.334653 0.490746
+
+
+ k=( 0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184128 0.039433 0.149050 0.150888 0.287487
+ 0.330615 0.364860 0.405025
+
+
+ k=( 0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177346 0.049581 0.122922 0.130338 0.258633
+ 0.324892 0.404632 0.417088
+
+
+ k=( 0.000000 0.333333 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159802 0.022411 0.115980 0.121805 0.233467
+ 0.280593 0.469580 0.469776
+
+
+ k=( -0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133000 -0.016614 0.097150 0.110278 0.239474
+ 0.284374 0.480995 0.485834
+
+
+ k=( -0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105505 -0.047360 0.064120 0.113990 0.246102
+ 0.342963 0.472600 0.473835
+
+
+ k=( 0.666667 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113788 -0.036122 0.048697 0.126520 0.260438
+ 0.422336 0.445171 0.458716
+
+
+ k=( 0.555556 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141791 -0.012877 0.070034 0.145328 0.282338
+ 0.384274 0.386877 0.469621
+
+
+ k=( 0.444444 0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164954 0.019223 0.097526 0.143721 0.306107
+ 0.333273 0.383823 0.404408
+
+
+ k=( 0.333333 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184173 0.039813 0.147100 0.152355 0.287879
+ 0.331819 0.363324 0.403749
+
+
+ k=( 0.222222 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192884 0.061210 0.130109 0.182530 0.301669
+ 0.331814 0.343424 0.428950
+
+
+ k=( 0.111111 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190425 0.068445 0.120694 0.162154 0.293323
+ 0.343531 0.367199 0.388893
+
+
+ k=( 0.000000 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176847 0.045023 0.121117 0.136666 0.261649
+ 0.321076 0.406677 0.419208
+
+
+ k=( -0.111111 0.222222 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153114 0.009247 0.094915 0.122634 0.272164
+ 0.310652 0.406595 0.466407
+
+
+ k=( -0.222222 0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123458 -0.029092 0.073796 0.107952 0.284146
+ 0.353731 0.389929 0.482812
+
+
+ k=( 0.666667 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112090 -0.040960 0.059641 0.110144 0.294606
+ 0.374914 0.427905 0.446673
+
+
+ k=( 0.555556 0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137459 -0.009255 0.062825 0.124924 0.312878
+ 0.354256 0.384567 0.458718
+
+
+ k=( 0.444444 0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154198 0.014942 0.094667 0.116882 0.274210
+ 0.310538 0.400055 0.466812
+
+
+ k=( 0.333333 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177389 0.050157 0.120952 0.131627 0.259417
+ 0.324342 0.404276 0.416168
+
+
+ k=( 0.222222 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190419 0.068308 0.120821 0.162226 0.293366
+ 0.343601 0.366988 0.388700
+
+
+ k=( 0.111111 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192328 0.054805 0.136638 0.180968 0.304775
+ 0.338634 0.343311 0.424773
+
+
+ k=( 0.000000 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183023 0.031759 0.148599 0.157987 0.292631
+ 0.335466 0.365892 0.398123
+
+
+ k=( -0.111111 0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163130 0.010042 0.097843 0.152275 0.307976
+ 0.341568 0.378026 0.402932
+
+
+ k=( -0.222222 0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134954 -0.016978 0.062470 0.131468 0.319248
+ 0.351893 0.384171 0.457563
+
+
+ k=( -0.333333 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110399 -0.043525 0.056505 0.114243 0.301356
+ 0.366966 0.425534 0.447141
+
+
+ k=( 0.555556 0.111111 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124659 -0.025411 0.070247 0.108238 0.291132
+ 0.347244 0.384765 0.481651
+
+
+ k=( 0.444444 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133365 -0.014866 0.090096 0.115324 0.244655
+ 0.280031 0.477997 0.482593
+
+
+ k=( 0.333333 0.000000 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159778 0.022183 0.117037 0.121039 0.233610
+ 0.280342 0.469421 0.469774
+
+
+ k=( 0.222222 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176778 0.044154 0.123013 0.135868 0.261023
+ 0.321240 0.406709 0.420386
+
+
+ k=( 0.111111 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182968 0.031328 0.149454 0.157749 0.292275
+ 0.333797 0.367735 0.399377
+
+
+ k=( 0.000000 0.000000 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178115 0.008604 0.166629 0.175732 0.269637
+ 0.331314 0.341725 0.491544
+
+
+ k=( -0.111111 0.000000 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162683 -0.009542 0.124821 0.170477 0.293524
+ 0.337840 0.346801 0.472836
+
+
+ k=( -0.222222 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138136 -0.023823 0.071682 0.151758 0.288537
+ 0.384208 0.389057 0.464700
+
+
+ k=( -0.333333 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109295 -0.044115 0.046715 0.132230 0.266722
+ 0.415435 0.438916 0.463376
+
+
+ k=( 0.555556 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104479 -0.047959 0.058123 0.119249 0.252409
+ 0.337213 0.465623 0.473207
+
+
+ k=( 0.444444 -0.111111 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104399 -0.048105 0.084091 0.093719 0.266397
+ 0.279225 0.469580 0.536137
+
+
+ k=( 0.333333 -0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132729 -0.017453 0.096829 0.111275 0.240381
+ 0.283324 0.481175 0.486571
+
+
+ k=( 0.222222 -0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152865 0.007938 0.095382 0.123557 0.271986
+ 0.310365 0.407913 0.466322
+
+
+ k=( 0.111111 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162937 0.009100 0.097909 0.153347 0.306887
+ 0.342393 0.378607 0.403296
+
+
+ k=( 0.000000 -0.111111 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162570 -0.009867 0.123863 0.172064 0.293887
+ 0.337997 0.345646 0.473876
+
+
+ k=( -0.111111 -0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152247 -0.027307 0.140467 0.148116 0.286031
+ 0.328672 0.362720 0.454685
+
+
+ k=( -0.222222 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133385 -0.037816 0.094804 0.136256 0.310380
+ 0.324328 0.406608 0.445201
+
+
+ k=( -0.333333 -0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108583 -0.047209 0.058486 0.114140 0.301113
+ 0.370239 0.422497 0.447633
+
+
+ k=( 0.555556 -0.111111 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083395 -0.067170 0.057490 0.097690 0.282977
+ 0.337792 0.448018 0.458424
+
+
+ k=( 0.444444 -0.222222 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088684 -0.061033 0.060688 0.093661 0.278242
+ 0.342388 0.449161 0.458041
+
+
+ k=( 0.333333 -0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104363 -0.049256 0.063857 0.115020 0.247307
+ 0.341734 0.472433 0.474597
+
+
+ k=( 0.222222 -0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122674 -0.030973 0.073576 0.109420 0.285130
+ 0.352538 0.391039 0.482510
+
+
+ k=( 0.111111 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134411 -0.018594 0.062594 0.132594 0.320794
+ 0.351366 0.383891 0.457177
+
+
+ k=( 0.000000 -0.222222 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137785 -0.024605 0.071064 0.152979 0.290016
+ 0.382936 0.388094 0.465350
+
+
+ k=( -0.111111 -0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133214 -0.038062 0.093391 0.137983 0.309634
+ 0.326188 0.404725 0.445343
+
+
+ k=( -0.222222 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122824 -0.045128 0.082077 0.133679 0.271007
+ 0.391012 0.403928 0.430089
+
+
+ k=( 0.333333 0.222222 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109667 -0.045664 0.060485 0.111616 0.297233
+ 0.374787 0.423395 0.448088
+
+
+ k=( 0.444444 0.222222 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095829 -0.051523 0.060923 0.082662 0.346738
+ 0.350135 0.374228 0.438978
+
+
+ k=( 0.444444 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113798 -0.036747 0.055686 0.111721 0.296094
+ 0.369752 0.431888 0.446563
+
+
+ k=( 0.333333 0.666667 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112914 -0.037785 0.048356 0.127706 0.261714
+ 0.420651 0.443799 0.459536
+
+
+ k=( 0.222222 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110824 -0.043344 0.059440 0.111560 0.295810
+ 0.375747 0.426169 0.446189
+
+
+ k=( 0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109068 -0.045931 0.056431 0.115460 0.302661
+ 0.367683 0.424100 0.446359
+
+
+ k=( 0.000000 -0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108326 -0.045730 0.046400 0.133159 0.268135
+ 0.414053 0.437542 0.465294
+
+
+ k=( -0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108126 -0.047793 0.057406 0.115403 0.302547
+ 0.369340 0.422580 0.446584
+
+
+ k=( 0.222222 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109581 -0.045713 0.059889 0.112240 0.297179
+ 0.375650 0.423878 0.446952
+
+
+ k=( 0.333333 0.333333 0.666667): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112016 -0.039462 0.048082 0.128772 0.263092
+ 0.418865 0.442330 0.460886
+
+
+ k=( 0.444444 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113481 -0.037276 0.055159 0.112464 0.297568
+ 0.368012 0.430947 0.447254
+
+
+ k=( 0.444444 0.555556 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137948 -0.025862 0.087824 0.136011 0.307740
+ 0.322522 0.399064 0.445837
+
+
+ k=( 0.333333 0.555556 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141473 -0.013650 0.069227 0.146837 0.283644
+ 0.383206 0.385806 0.469672
+
+
+ k=( 0.222222 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136978 -0.010819 0.062755 0.126258 0.314234
+ 0.353536 0.384705 0.458491
+
+
+ k=( 0.111111 0.555556 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123986 -0.027071 0.069940 0.109631 0.292162
+ 0.346217 0.385761 0.481285
+
+
+ k=( 0.000000 0.555556 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103528 -0.049458 0.057802 0.120028 0.253727
+ 0.336051 0.465992 0.473313
+
+
+ k=( -0.111111 0.555556 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.081969 -0.068693 0.056696 0.098529 0.284291
+ 0.336604 0.447606 0.458506
+
+
+ k=( 0.222222 0.444444 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095971 -0.051269 0.060717 0.082731 0.345462
+ 0.351663 0.374045 0.438830
+
+
+ k=( 0.333333 0.444444 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113617 -0.037092 0.055643 0.111830 0.297708
+ 0.367101 0.430570 0.447921
+
+
+ k=( 0.555556 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128005 -0.032871 0.073973 0.134788 0.271486
+ 0.385174 0.394438 0.434305
+
+
+ k=( 0.444444 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149732 -0.000503 0.092026 0.129261 0.266251
+ 0.360339 0.396090 0.407818
+
+
+ k=( 0.333333 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164808 0.018814 0.095612 0.146384 0.305534
+ 0.336027 0.383081 0.400937
+
+
+ k=( 0.222222 0.444444 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169704 0.028586 0.084911 0.164768 0.302281
+ 0.366318 0.374106 0.419600
+
+
+ k=( 0.111111 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164006 0.013941 0.099870 0.145729 0.310660
+ 0.335164 0.378561 0.405937
+
+
+ k=( 0.000000 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148038 -0.006921 0.092898 0.133193 0.270733
+ 0.356016 0.397208 0.410330
+
+
+ k=( -0.111111 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123161 -0.028841 0.068015 0.113078 0.291177
+ 0.346343 0.389545 0.477969
+
+
+ k=( -0.222222 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094307 -0.053729 0.059536 0.084838 0.343380
+ 0.355080 0.374331 0.437167
+
+
+ k=( 0.666667 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097470 -0.048930 0.061661 0.080857 0.347690
+ 0.348287 0.373449 0.440649
+
+
+ k=( 0.555556 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125887 -0.022064 0.069313 0.107181 0.287586
+ 0.350079 0.385664 0.479192
+
+
+ k=( 0.444444 0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164966 0.019476 0.096628 0.144437 0.306486
+ 0.334059 0.383132 0.402565
+
+
+ k=( 0.333333 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184219 0.040226 0.145712 0.153207 0.288263
+ 0.333302 0.361515 0.402508
+
+
+ k=( 0.222222 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192967 0.061926 0.130828 0.180542 0.301380
+ 0.333594 0.342430 0.428559
+
+
+ k=( 0.111111 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190547 0.070183 0.120219 0.160521 0.293742
+ 0.343035 0.366536 0.389174
+
+
+ k=( 0.000000 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177016 0.046835 0.119018 0.136786 0.261857
+ 0.321398 0.405910 0.417654
+
+
+ k=( -0.111111 0.333333 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153340 0.010430 0.094539 0.121784 0.272506
+ 0.310660 0.405298 0.466395
+
+
+ k=( -0.222222 0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123731 -0.028499 0.074541 0.106718 0.284370
+ 0.353727 0.388664 0.484177
+
+
+ k=( 0.666667 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112183 -0.040889 0.060245 0.109492 0.294664
+ 0.374003 0.427398 0.447929
+
+
+ k=( 0.555556 0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137448 -0.009312 0.062870 0.124940 0.312818
+ 0.354478 0.384368 0.458581
+
+
+ k=( 0.444444 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169973 0.030302 0.084740 0.163071 0.301054
+ 0.367741 0.373548 0.420107
+
+
+ k=( 0.333333 0.222222 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.193048 0.062591 0.131789 0.178348 0.301176
+ 0.335912 0.340849 0.428281
+
+
+ k=( 0.222222 0.222222 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205870 0.086461 0.177001 0.181749 0.279018
+ 0.328029 0.332508 0.438876
+
+
+ k=( 0.111111 0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207409 0.108006 0.160522 0.168109 0.285369
+ 0.332392 0.359311 0.385707
+
+
+ k=( 0.000000 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197525 0.094416 0.142238 0.149381 0.254361
+ 0.336380 0.397164 0.398120
+
+
+ k=( -0.111111 0.222222 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176849 0.044455 0.128861 0.130134 0.257940
+ 0.323684 0.407121 0.421692
+
+
+ k=( -0.222222 0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148067 -0.007987 0.101580 0.126259 0.263204
+ 0.362270 0.397650 0.416522
+
+
+ k=( -0.333333 0.222222 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125303 -0.040034 0.081577 0.131544 0.268441
+ 0.389923 0.403421 0.432844
+
+
+ k=( 0.555556 0.222222 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140640 -0.017236 0.073521 0.144831 0.282209
+ 0.386923 0.391653 0.466432
+
+
+ k=( 0.444444 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164364 0.015746 0.099891 0.144000 0.310256
+ 0.333456 0.379711 0.406287
+
+
+ k=( 0.333333 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190662 0.071768 0.120079 0.158743 0.294273
+ 0.342522 0.365721 0.389312
+
+
+ k=( 0.222222 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207432 0.108615 0.161575 0.166256 0.285662
+ 0.333162 0.358179 0.385018
+
+
+ k=( 0.111111 0.111111 0.222222): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213043 0.121784 0.157146 0.195707 0.312774
+ 0.317128 0.322974 0.399145
+
+
+ k=( 0.000000 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207136 0.100939 0.165595 0.170637 0.287360
+ 0.334453 0.358971 0.384559
+
+
+ k=( -0.111111 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190060 0.064034 0.120845 0.167629 0.291979
+ 0.343828 0.370072 0.388810
+
+
+ k=( -0.222222 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163482 0.011448 0.098809 0.150328 0.303953
+ 0.338473 0.382773 0.408167
+
+
+ k=( -0.333333 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135115 -0.033524 0.092176 0.136540 0.307377
+ 0.324838 0.404002 0.447931
+
+
+ k=( 0.555556 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135828 -0.031835 0.092954 0.134153 0.312526
+ 0.320116 0.404983 0.441955
+
+
+ k=( 0.444444 0.000000 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148461 -0.005369 0.092563 0.132447 0.269484
+ 0.357157 0.396462 0.410172
+
+
+ k=( 0.333333 0.000000 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177115 0.047734 0.118891 0.136062 0.261448
+ 0.321909 0.405098 0.417353
+
+
+ k=( 0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197518 0.094043 0.143555 0.148530 0.254437
+ 0.336156 0.397228 0.397871
+
+
+ k=( 0.111111 0.000000 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207107 0.100180 0.165162 0.172168 0.287121
+ 0.333554 0.359990 0.384991
+
+
+ k=( 0.000000 0.000000 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205252 0.077742 0.179182 0.188600 0.283565
+ 0.328418 0.336848 0.435087
+
+
+ k=( -0.111111 0.000000 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192076 0.052984 0.133767 0.187444 0.305130
+ 0.332348 0.347760 0.425545
+
+
+ k=( -0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168603 0.022149 0.085418 0.171324 0.306959
+ 0.361221 0.376654 0.417547
+
+
+ k=( -0.333333 0.000000 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138984 -0.020978 0.069508 0.152122 0.288610
+ 0.381218 0.386885 0.467507
+
+
+ k=( 0.555556 0.000000 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124753 -0.040089 0.074716 0.138137 0.274946
+ 0.386089 0.395847 0.430784
+
+
+ k=( 0.444444 -0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123567 -0.027820 0.067694 0.112882 0.289856
+ 0.347367 0.389882 0.476986
+
+
+ k=( 0.333333 -0.111111 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153316 0.010254 0.094749 0.121785 0.272672
+ 0.310392 0.405347 0.466203
+
+
+ k=( 0.222222 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176724 0.043271 0.128821 0.131434 0.258504
+ 0.322792 0.407563 0.422292
+
+
+ k=( 0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189931 0.062400 0.121385 0.169152 0.291682
+ 0.343831 0.370943 0.388690
+
+
+ k=( 0.000000 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191988 0.052293 0.133235 0.189232 0.305470
+ 0.330636 0.348713 0.425962
+
+
+ k=( -0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182815 0.030216 0.151201 0.157566 0.291169
+ 0.330132 0.371984 0.403299
+
+
+ k=( -0.222222 -0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163041 0.009011 0.100947 0.149999 0.306635
+ 0.338017 0.380636 0.410277
+
+
+ k=( -0.333333 -0.111111 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134922 -0.017114 0.062569 0.131518 0.319007
+ 0.352541 0.383699 0.457112
+
+
+ k=( -0.444444 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109867 -0.044125 0.054571 0.116628 0.300793
+ 0.370371 0.427443 0.444635
+
+
+ k=( 0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094148 -0.053997 0.059720 0.084788 0.343905
+ 0.354258 0.374566 0.437306
+
+
+ k=( 0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123225 -0.029806 0.075069 0.106977 0.285592
+ 0.352506 0.388550 0.485129
+
+
+ k=( 0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147595 -0.009678 0.101760 0.127355 0.264368
+ 0.360929 0.398096 0.417169
+
+
+ k=( 0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163096 0.009571 0.099092 0.151842 0.304559
+ 0.339874 0.381626 0.407854
+
+
+ k=( 0.000000 -0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168318 0.020508 0.085752 0.172720 0.308432
+ 0.359666 0.377538 0.416946
+
+
+ k=( -0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162875 0.008379 0.100134 0.151661 0.305940
+ 0.339617 0.380580 0.408913
+
+
+ k=( -0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147124 -0.011326 0.102044 0.128258 0.265620
+ 0.359573 0.398734 0.417603
+
+
+ k=( -0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122445 -0.031656 0.074832 0.108409 0.286660
+ 0.351268 0.389671 0.484812
+
+
+ k=( -0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093151 -0.055462 0.059530 0.085497 0.344610
+ 0.353928 0.375026 0.436425
+
+
+ k=( 0.444444 0.666667 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096615 -0.050307 0.061324 0.081786 0.347245
+ 0.349107 0.373877 0.439890
+
+
+ k=( 0.333333 0.666667 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111003 -0.043223 0.060638 0.110286 0.295923
+ 0.373970 0.425178 0.448588
+
+
+ k=( -0.222222 0.333333 -0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124092 -0.042565 0.081789 0.132688 0.269671
+ 0.390341 0.403805 0.431503
+
+
+ k=( 0.111111 -0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134096 -0.035913 0.092091 0.138144 0.308086
+ 0.326456 0.403414 0.446730
+
+
+ k=( 0.000000 -0.333333 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138217 -0.023189 0.069994 0.153165 0.290051
+ 0.381402 0.387016 0.466879
+
+
+ k=( -0.111111 -0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134398 -0.018644 0.062630 0.132613 0.320691
+ 0.351619 0.383719 0.457000
+
+
+ k=( -0.222222 -0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122166 -0.032230 0.074085 0.109618 0.286422
+ 0.351296 0.390893 0.483560
+
+
+ k=( -0.333333 -0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103190 -0.051145 0.063630 0.115932 0.248598
+ 0.340467 0.473305 0.474329
+
+
+ k=( -0.444444 -0.333333 0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087419 -0.062590 0.060015 0.094615 0.279535
+ 0.341077 0.448522 0.458583
+
+
+ k=( 0.444444 0.555556 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125620 -0.022709 0.068680 0.108387 0.287291
+ 0.350084 0.386988 0.477856
+
+
+ k=( 0.333333 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136947 -0.010966 0.062870 0.126303 0.314061
+ 0.354132 0.384188 0.458110
+
+
+ k=( 0.222222 0.555556 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139908 -0.019434 0.073813 0.146161 0.283477
+ 0.387349 0.391636 0.465166
+
+
+ k=( 0.111111 0.555556 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134852 -0.034167 0.092737 0.135861 0.312800
+ 0.322186 0.404465 0.440684
+
+
+ k=( 0.000000 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123574 -0.042555 0.075107 0.138980 0.276311
+ 0.386926 0.395738 0.429469
+
+
+ k=( 0.111111 0.444444 -0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108673 -0.046350 0.054975 0.117219 0.302238
+ 0.370166 0.425578 0.444578
+
+
+ k=( 0.222222 0.444444 -0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092245 -0.056730 0.059156 0.086266 0.344654
+ 0.354550 0.375235 0.435431
+
+
+ k=( 0.333333 0.444444 -0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087520 -0.062451 0.059967 0.094615 0.279545
+ 0.341111 0.447988 0.458976
+
+
+ k=( 0.555556 0.555556 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107273 -0.043338 0.059306 0.116251 0.248979
+ 0.340439 0.465700 0.471688
+
+
+ k=( 0.444444 0.444444 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133965 -0.013123 0.091689 0.112436 0.242313
+ 0.282553 0.478357 0.479609
+
+
+ k=( 0.333333 0.444444 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153962 0.013578 0.095020 0.117984 0.273928
+ 0.310355 0.401439 0.466415
+
+
+ k=( 0.222222 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163954 0.013318 0.101748 0.144422 0.309846
+ 0.333669 0.379817 0.409434
+
+
+ k=( 0.111111 0.444444 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163557 -0.006657 0.128474 0.163340 0.291734
+ 0.336920 0.349308 0.472868
+
+
+ k=( 0.000000 0.444444 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153234 -0.024248 0.131539 0.154969 0.287247
+ 0.333237 0.353593 0.450161
+
+
+ k=( -0.111111 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134345 -0.034885 0.088553 0.141139 0.309753
+ 0.328291 0.399158 0.441074
+
+
+ k=( -0.222222 0.444444 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109393 -0.045285 0.055939 0.115931 0.299234
+ 0.373711 0.426716 0.444049
+
+
+ k=( 0.666667 0.444444 0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085013 -0.065335 0.058133 0.096859 0.281647
+ 0.339114 0.447590 0.458852
+
+
+ k=( 0.555556 0.444444 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105867 -0.045473 0.085103 0.091185 0.267915
+ 0.278179 0.465172 0.535563
+
+
+ k=( 0.444444 0.333333 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154184 0.014826 0.094831 0.116855 0.274321
+ 0.310367 0.400079 0.466706
+
+
+ k=( 0.333333 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177438 0.050846 0.119082 0.132673 0.260201
+ 0.323817 0.404234 0.414963
+
+
+ k=( 0.222222 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190538 0.069949 0.120442 0.160627 0.293815
+ 0.343155 0.366183 0.388869
+
+
+ k=( 0.111111 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192524 0.056710 0.136148 0.179342 0.303750
+ 0.338630 0.342817 0.425291
+
+
+ k=( 0.000000 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183308 0.033764 0.146475 0.158205 0.291892
+ 0.336170 0.363793 0.398014
+
+
+ k=( -0.111111 0.333333 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163526 0.012147 0.096724 0.151477 0.307621
+ 0.340978 0.378533 0.401415
+
+
+ k=( -0.222222 0.333333 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135475 -0.015393 0.062341 0.130388 0.317514
+ 0.352834 0.384151 0.457789
+
+
+ k=( -0.333333 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110837 -0.042924 0.057547 0.112981 0.299870
+ 0.367882 0.425661 0.447995
+
+
+ k=( 0.555556 0.333333 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124654 -0.025680 0.071768 0.106996 0.289837
+ 0.348725 0.384478 0.483080
+
+
+ k=( 0.444444 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164341 0.015434 0.100861 0.143312 0.309843
+ 0.332722 0.380353 0.408036
+
+
+ k=( 0.333333 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190659 0.071675 0.120171 0.158780 0.294301
+ 0.342570 0.365583 0.389200
+
+
+ k=( 0.222222 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207456 0.109357 0.162558 0.164315 0.285927
+ 0.334092 0.356952 0.384361
+
+
+ k=( 0.111111 0.222222 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213097 0.123805 0.156560 0.193645 0.312082
+ 0.318933 0.321866 0.398999
+
+
+ k=( 0.000000 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207222 0.103162 0.163583 0.170046 0.287202
+ 0.335035 0.357772 0.384134
+
+
+ k=( -0.111111 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190184 0.065645 0.120279 0.166231 0.292308
+ 0.343714 0.369132 0.388843
+
+
+ k=( -0.222222 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163645 0.012108 0.099590 0.148670 0.304609
+ 0.336847 0.382892 0.409575
+
+
+ k=( -0.333333 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135279 -0.033279 0.093603 0.134790 0.308053
+ 0.323020 0.405954 0.447794
+
+
+ k=( 0.555556 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135840 -0.031964 0.094408 0.132726 0.312952
+ 0.318483 0.406823 0.442854
+
+
+ k=( 0.444444 0.111111 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164094 -0.004657 0.128358 0.161826 0.290866
+ 0.335935 0.349020 0.473621
+
+
+ k=( 0.333333 0.111111 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192717 0.058621 0.135848 0.177478 0.302885
+ 0.339512 0.341355 0.425857
+
+
+ k=( 0.222222 0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213150 0.125776 0.156343 0.191246 0.312132
+ 0.320051 0.320758 0.398808
+
+
+ k=( 0.111111 0.111111 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222684 0.162995 0.191033 0.196225 0.293749
+ 0.311783 0.315371 0.365316
+
+
+ k=( 0.000000 0.111111 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220647 0.163577 0.176760 0.187264 0.283109
+ 0.331963 0.335725 0.356946
+
+
+ k=( -0.111111 0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207153 0.101568 0.159982 0.176470 0.285395
+ 0.330992 0.362783 0.386983
+
+
+ k=( -0.222222 0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183293 0.033439 0.148897 0.157035 0.288995
+ 0.328882 0.371070 0.405582
+
+
+ k=( -0.333333 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153673 -0.023237 0.140149 0.145904 0.283969
+ 0.326670 0.361998 0.457095
+
+
+ k=( 0.555556 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140535 -0.042905 0.130209 0.150430 0.283956
+ 0.328006 0.353076 0.504343
+
+
+ k=( 0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153920 -0.022244 0.131002 0.154287 0.286263
+ 0.331695 0.353685 0.451364
+
+
+ k=( 0.333333 0.000000 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183537 0.035341 0.145586 0.157767 0.290886
+ 0.335100 0.363611 0.399129
+
+
+ k=( 0.222222 0.000000 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207280 0.104601 0.162303 0.169819 0.286859
+ 0.334656 0.357645 0.384141
+
+
+ k=( 0.111111 0.000000 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220645 0.162490 0.178784 0.186434 0.283068
+ 0.332584 0.334987 0.356888
+
+
+ k=( 0.000000 0.000000 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222551 0.152073 0.194847 0.205397 0.299403
+ 0.308613 0.314664 0.362755
+
+
+ k=( -0.111111 0.000000 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212880 0.117065 0.156860 0.202951 0.309997
+ 0.317426 0.325257 0.399502
+
+
+ k=( -0.222222 0.000000 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192301 0.055435 0.131287 0.188138 0.303767
+ 0.329555 0.347910 0.427258
+
+
+ k=( -0.333333 0.000000 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163563 -0.006151 0.121909 0.171490 0.292382
+ 0.335051 0.345054 0.474844
+
+
+ k=( -0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140252 -0.043219 0.122420 0.159331 0.286068
+ 0.331801 0.344748 0.503679
+
+
+ k=( 0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135163 -0.032796 0.087321 0.141263 0.308397
+ 0.328378 0.397786 0.442426
+
+
+ k=( 0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163726 0.013296 0.095722 0.151699 0.306274
+ 0.341231 0.379626 0.400137
+
+
+ k=( 0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190179 0.065519 0.120389 0.166310 0.292347
+ 0.343768 0.368943 0.388644
+
+
+ k=( 0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207089 0.099978 0.161276 0.176985 0.285788
+ 0.331220 0.362818 0.386721
+
+
+ k=( 0.000000 -0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212824 0.115324 0.157466 0.204799 0.310055
+ 0.316443 0.326205 0.399525
+
+
+ k=( -0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207027 0.098482 0.162649 0.177279 0.286204
+ 0.331526 0.362826 0.386491
+
+
+ k=( -0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190052 0.063844 0.121006 0.167761 0.292036
+ 0.343910 0.369781 0.388486
+
+
+ k=( -0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163539 0.012325 0.095851 0.152730 0.305216
+ 0.342108 0.380197 0.400434
+
+
+ k=( -0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135010 -0.033171 0.087299 0.141636 0.307707
+ 0.329002 0.397654 0.443481
+
+
+ k=( -0.444444 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110216 -0.043593 0.055035 0.115994 0.299269
+ 0.372170 0.428160 0.444184
+
+
+ k=( -0.333333 0.222222 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135455 -0.015480 0.062405 0.130419 0.317380
+ 0.353226 0.383847 0.457520
+
+
+ k=( -0.222222 0.222222 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163424 0.010862 0.100688 0.148522 0.305908
+ 0.336649 0.381800 0.410628
+
+
+ k=( -0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183054 0.031810 0.149800 0.157595 0.290040
+ 0.329433 0.371613 0.404440
+
+
+ k=( 0.000000 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192102 0.053495 0.132021 0.189594 0.304755
+ 0.329219 0.348818 0.426846
+
+
+ k=( 0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189928 0.062332 0.121440 0.169203 0.291702
+ 0.343860 0.370838 0.388566
+
+
+ k=( 0.222222 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176604 0.042167 0.129303 0.132093 0.259076
+ 0.321956 0.408196 0.422721
+
+
+ k=( -0.333333 -0.222222 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153076 0.008973 0.095233 0.122648 0.272423
+ 0.310229 0.406675 0.466093
+
+
+ k=( -0.444444 -0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123287 -0.028681 0.068471 0.112872 0.288353
+ 0.348807 0.390904 0.477040
+
+
+ k=( 0.555556 0.333333 -0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084880 -0.065505 0.058179 0.096862 0.281635
+ 0.339082 0.448096 0.458487
+
+
+ k=( -0.333333 0.333333 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109963 -0.044749 0.058555 0.112935 0.299741
+ 0.369494 0.424132 0.448279
+
+
+ k=( -0.222222 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134431 -0.035423 0.094931 0.134665 0.309496
+ 0.322790 0.407252 0.446450
+
+
+ k=( -0.111111 0.333333 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152967 -0.025275 0.139960 0.147397 0.284959
+ 0.327547 0.362488 0.455915
+
+
+ k=( 0.000000 0.333333 -0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163015 -0.008179 0.122420 0.172588 0.293285
+ 0.336249 0.345126 0.474881
+
+
+ k=( 0.111111 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163145 0.010234 0.096918 0.153579 0.305477
+ 0.342680 0.379673 0.402086
+
+
+ k=( 0.222222 0.333333 -0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152850 0.007837 0.095495 0.123567 0.272081
+ 0.310209 0.407944 0.466201
+
+
+ k=( 0.333333 0.333333 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132475 -0.018217 0.096542 0.112137 0.241322
+ 0.282290 0.481735 0.486956
+
+
+ k=( 0.444444 0.333333 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103905 -0.048994 0.084494 0.093828 0.266424
+ 0.279049 0.470734 0.536280
+
+
+ k=( 0.444444 0.555556 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105474 -0.046202 0.085104 0.091618 0.267608
+ 0.278353 0.466346 0.535785
+
+
+ k=( 0.333333 0.555556 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123954 -0.027655 0.072988 0.107177 0.289630
+ 0.348997 0.385295 0.484149
+
+
+ k=( 0.222222 0.555556 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134868 -0.034429 0.095587 0.133070 0.313379
+ 0.319206 0.408009 0.442586
+
+
+ k=( 0.111111 0.555556 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139371 -0.045422 0.130208 0.151791 0.284868
+ 0.328972 0.353441 0.505317
+
+
+ k=( 0.000000 0.444444 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139082 -0.045742 0.122862 0.160194 0.286992
+ 0.333682 0.344232 0.504561
+
+
+ k=( 0.111111 0.444444 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134026 -0.035639 0.088490 0.141900 0.308331
+ 0.329566 0.398835 0.443287
+
+
+ k=( 0.222222 0.444444 -0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122575 -0.030590 0.069571 0.113063 0.288208
+ 0.349088 0.391632 0.478199
+
+
+ k=( 0.333333 0.444444 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103504 -0.049690 0.084495 0.094206 0.266139
+ 0.279235 0.471804 0.536222
+
+
+ k=( 0.444444 0.444444 -0.111111): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082576 -0.073238 0.084195 0.105421 0.236023
+ 0.268058 0.540735 0.551822
+
+
+ k=( 0.444444 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108811 -0.046953 0.104085 0.106164 0.228714
+ 0.243582 0.544760 0.544922
+
+
+ k=( 0.333333 0.444444 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132949 -0.016432 0.092452 0.114499 0.243349
+ 0.280855 0.478920 0.485051
+
+
+ k=( 0.222222 0.444444 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147834 -0.008180 0.096196 0.131337 0.267955
+ 0.358389 0.396533 0.413803
+
+
+ k=( 0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153118 -0.024695 0.134005 0.152936 0.286286
+ 0.330061 0.358104 0.452365
+
+
+ k=( 0.000000 0.444444 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149636 -0.040270 0.158548 0.169602 0.261337
+ 0.324298 0.337392 0.491002
+
+
+ k=( -0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139196 -0.045612 0.125175 0.157520 0.286062
+ 0.330571 0.349194 0.504764
+
+
+ k=( 0.222222 0.555556 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123754 -0.042612 0.077516 0.136862 0.273348
+ 0.388057 0.399761 0.429887
+
+
+ k=( 0.333333 0.555556 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103731 -0.049622 0.060126 0.118356 0.250897
+ 0.338497 0.468006 0.474283
+
+
+ k=( 0.555556 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079707 -0.076170 0.082127 0.107524 0.238142
+ 0.266012 0.539618 0.551498
+
+
+ k=( 0.444444 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133251 -0.015394 0.091473 0.114557 0.243553
+ 0.280892 0.477959 0.483860
+
+
+ k=( 0.333333 0.333333 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159763 0.022047 0.117957 0.120293 0.233696
+ 0.280191 0.469387 0.469711
+
+
+ k=( 0.222222 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176884 0.045093 0.122741 0.135240 0.260543
+ 0.321852 0.405856 0.420129
+
+
+ k=( 0.111111 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183200 0.032890 0.148150 0.157764 0.291171
+ 0.332786 0.367583 0.400499
+
+
+ k=( 0.000000 0.333333 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178493 0.010371 0.165020 0.176111 0.268754
+ 0.329258 0.341963 0.491053
+
+
+ k=( -0.111111 0.333333 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163238 -0.007526 0.124298 0.169448 0.292537
+ 0.336007 0.347386 0.472820
+
+
+ k=( -0.222222 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138909 -0.021608 0.071192 0.150741 0.287038
+ 0.383657 0.389294 0.465444
+
+
+ k=( -0.333333 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110247 -0.042467 0.046972 0.131317 0.265263
+ 0.417050 0.440397 0.461407
+
+
+ k=( 0.555556 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104602 -0.047998 0.059255 0.118421 0.250973
+ 0.338477 0.466573 0.473703
+
+
+ k=( 0.444444 0.222222 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148365 -0.005998 0.094201 0.131532 0.268073
+ 0.358455 0.395997 0.411946
+
+
+ k=( 0.333333 0.222222 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177052 0.046863 0.120729 0.135302 0.260759
+ 0.322201 0.405009 0.418650
+
+
+ k=( 0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197514 0.093823 0.144641 0.147719 0.254482
+ 0.336022 0.397380 0.397607
+
+
+ k=( 0.111111 0.222222 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207166 0.101583 0.163557 0.172294 0.286732
+ 0.333155 0.359928 0.385068
+
+
+ k=( 0.000000 0.222222 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205377 0.079451 0.177335 0.188797 0.282515
+ 0.326951 0.337397 0.435840
+
+
+ k=( -0.111111 0.222222 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192275 0.054911 0.133023 0.186056 0.304041
+ 0.332471 0.347134 0.425966
+
+
+ k=( -0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168886 0.023848 0.085018 0.169954 0.305409
+ 0.362896 0.375768 0.418153
+
+
+ k=( -0.333333 0.222222 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139324 -0.020177 0.070088 0.150920 0.287076
+ 0.382231 0.388168 0.466730
+
+
+ k=( 0.555556 0.222222 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124846 -0.040113 0.075910 0.137088 0.273441
+ 0.386684 0.397892 0.430942
+
+
+ k=( 0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153865 -0.022466 0.132202 0.153303 0.285776
+ 0.330090 0.355980 0.452443
+
+
+ k=( 0.333333 0.111111 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183484 0.034898 0.146449 0.157521 0.290522
+ 0.333384 0.365559 0.400359
+
+
+ k=( 0.222222 0.111111 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207252 0.103778 0.162515 0.170733 0.286627
+ 0.333671 0.358784 0.384644
+
+
+ k=( 0.111111 0.111111 0.000000): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220645 0.161928 0.180116 0.185729 0.283043
+ 0.333357 0.334143 0.356853
+
+
+ k=( 0.000000 0.111111 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222578 0.154112 0.192584 0.205309 0.297998
+ 0.308243 0.316002 0.363265
+
+
+ k=( -0.111111 0.111111 0.000000): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212935 0.118959 0.156049 0.201202 0.309630
+ 0.318889 0.324116 0.399460
+
+
+ k=( -0.222222 0.111111 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192387 0.056162 0.131758 0.186388 0.303394
+ 0.331112 0.347160 0.426794
+
+
+ k=( -0.333333 0.111111 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163673 -0.005822 0.122831 0.169937 0.291997
+ 0.334878 0.346244 0.473820
+
+
+ k=( -0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140307 -0.043155 0.123553 0.158017 0.285594
+ 0.330264 0.347224 0.503743
+
+
+ k=( -0.444444 0.000000 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150595 -0.037986 0.157588 0.169434 0.260580
+ 0.323069 0.336767 0.490123
+
+
+ k=( -0.333333 0.000000 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178866 0.012149 0.163959 0.175861 0.267930
+ 0.328054 0.341367 0.491123
+
+
+ k=( -0.222222 0.000000 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205502 0.081188 0.176028 0.188365 0.281541
+ 0.326170 0.337250 0.436589
+
+
+ k=( -0.111111 0.000000 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222604 0.156268 0.190780 0.204597 0.296719
+ 0.308458 0.316681 0.363764
+
+
+ k=( 0.000000 0.000000 0.000000): 259 3-d basis functions
+ the 8 eigenvalues are:
+ -0.228429 0.198311 0.203902 0.215994 0.293994
+ 0.300756 0.304268 0.321011
+
+
+ fermi energy and band-weighting factors:
+
+FERMIE:
+ first approx. to ef (T=0) : 0.215994 htr (energy of the highest occ. eigenvalue)
+ number of occ. states (T=0) : 1460
+ first approx. to seigv (T=0) : 0.176445 htr
+ sum of weights of occ. states : 4.000000
+ sum of semicore eigenvalues : 0.000000 htr
+ sum of semicore charge : 0.000000 e
+
+
+
+FERHIS: Fermi-Energy by histogram:
+
+ bandgap : 0.012007 htr
+ charge neutrality (T=0) : 0.000000 (zero if the highest occ. eigenvalue is "entirely" occupied)
+
+ EF_NEWTON: Adjust Fermi-Energy by Newton-Method.
+
+ Number of iterations needed : 4
+ The error in the weight is : 0.81920E-14
+ The error in ef is : -0.58844E-12 htr
+
+
+ --> new fermi energy : 0.221269 htr
+ valence charge : 8.000000 e
+ actual charge blw ef-8kt : 7.997257 e
+ actual charge blw ef+8kt : 8.000000 e
+ number of occ. states : 1463
+ sum of the valence weights : 4.000000
+ entropy : 0.000200 *kb htr/K = 0.00000 htr/K
+
+ sum of val. single particle energies: 0.1764453993 htr
+
+
+
+ valence density: spin= 1
+
+ l-like charge
+ atom s p d f total
+ --> 1 0.89050 1.17094 0.08212 0.00603 2.15119
+ --> 2 0.89050 1.17094 0.08212 0.00603 2.15119
+ Energy Parameters for spin: 1
+ Max. mismatch of energy parameters: 0.000000
+
+ energy parameters for window 1
+ atom s p d f
+ --> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+ --> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+
+ total charge for spin 1= 8.000000
+ interst. charge = 3.697627
+ mt charge= 2.151186 2.151186
+
+ total charge = 8.000000
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7107 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0872 4.
+ atom type 1 (spin 1)
+ kinetic energy= 0.285372365802E+03 sum of the eigenvalues= -0.158399797413E+03
+ 0.00178912 electrons lost from core.
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7107 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0872 4.
+ atom type 2 (spin 1)
+ kinetic energy= 0.285372365797E+03 sum of the eigenvalues= -0.158399797447E+03
+ 0.00178912 electrons lost from core.
+
+ alpha= 1.39394 acoff= 0.09674
+
+ alpha= 1.39394 acoff= 0.09674
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149448 12.149448
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149448 12.149448
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+
+ t o t a l e n e r g y
+
+ sum of eigenvalues = -316.6231494602
+
+ density-coulomb potential int -844.4026146015
+
+ density-effective potential i -898.3127881299
+
+ charge density-ex.-corr.energ -41.7445136484
+
+ FORCES: EQUATION A3 FOR ATOM TYPE 1
+ FX_A3= -0.013531 0.000000 FY_A3= -0.008921 0.000000 FZ_A3= -0.004206 0.000000
+ FORCES: EQUATION A3 FOR ATOM TYPE 2
+ FX_A3= 0.013531 0.000000 FY_A3= 0.008921 0.000000 FZ_A3= 0.004206 0.000000
+
+ el.-nucl. inter. diff. m.t. 342.2718643937
+
+ Madelung term for atom type: -6.6358166414
+
+ el.-nucl. inter. diff. m.t. 342.2718643612
+
+ Madelung term for atom type: -6.6358166566
+
+
+ ----> total energy= -580.0715443322 htr
+
+ ***** TOTAL FORCES ON ATOMS *****
+
+ TOTAL FORCE FOR ATOM TYPE= 1 X= 1.292 Y= 1.292 Z= 1.292
+ FX_TOT=-0.013531 FY_TOT=-0.008921 FZ_TOT=-0.004206
+ TOTAL FORCE FOR ATOM TYPE= 2 X= -1.369 Y= -1.344 Z= -1.318
+ FX_TOT= 0.013531 FY_TOT= 0.008921 FZ_TOT= 0.004206
+eps_force= 0.00001max= 0.00000
+
+
+ ---->(tkb*entropy) TS= 0.0000001998 htr
+
+
+ ----> free energy= -580.0715445320 htr
+
+
+ extrapolation for T->0
+ ----> total electron energy= -580.0715444321 htr
+ wrtdop title:alpha Si ordered*
+ wrtdop title:alpha Si ordered*
+ <vi|w|Fm> for it 2 0.000503
+ <vi|w|Fm> for it 3 -0.001713
+ <vi|w|Fm> for it 4 -0.000020
+ <vi|w|Fm> for it 5 -0.003829
+ <vi|w|Fm> for it 6 0.004808
+ <vi|w|Fm> for it 7 -0.002660
+ <vi|w|Fm> for it 8 0.044958
+ <vi|w|Fm> for it 9 -0.030457
+ <vi|w|Fm> for it10 0.798674
+ <vi|w|Fm> for it11 14.641392
+
+----> distance of charge densities for spin 1 it= 12: 0.000025 me/bohr**3
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149448 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149448 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+ ******* it= 12 is completed********
+
+
+
+ it= 13
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149448 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149448 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+ p o t e n t i a l g e n e r a t o r
+
+
+ multipole moments for atom type= 1
+
+ l m original plane wave
+ 0 0 -0.52203E+00 0.00000E+00 0.77848E+00 -0.19892E-14
+ 1 0 0.16734E-02 0.00000E+00 0.14127E-02 -0.97043E-15
+ 1 1 -0.49363E-02 0.31538E-02 -0.40563E-02 0.25988E-02
+ 1 -1 0.49363E-02 0.31538E-02 0.40563E-02 0.25988E-02
+ 1 1 -0.49363E-02 0.31538E-02 -0.40563E-02 0.25988E-02
+ 1 -1 0.49363E-02 0.31538E-02 0.40563E-02 0.25988E-02
+ 2 0 0.52203E-03 0.00000E+00 0.49875E-03 0.21842E-16
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29032E-03 0.58685E-02 -0.27746E-03 0.56344E-02
+ 2 -2 -0.29032E-03 -0.58685E-02 -0.27746E-03 -0.56344E-02
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29032E-03 0.58685E-02 -0.27746E-03 0.56344E-02
+ 2 -2 -0.29032E-03 -0.58685E-02 -0.27746E-03 -0.56344E-02
+ 3 0 -0.84953E-02 0.00000E+00 -0.82483E-02 -0.11904E-14
+ 3 1 -0.10736E-01 0.72030E-02 -0.10356E-01 0.69547E-02
+ 3 -1 0.10736E-01 0.72030E-02 0.10356E-01 0.69547E-02
+ 3 2 -0.55444E-05 0.46967E+00 -0.47340E-05 0.46256E+00
+ 3 -2 -0.55444E-05 -0.46967E+00 -0.47340E-05 -0.46256E+00
+ 3 3 0.13842E-01 0.92682E-02 0.13355E-01 0.89520E-02
+ 3 -3 -0.13842E-01 0.92682E-02 -0.13355E-01 0.89520E-02
+ 3 1 -0.10736E-01 0.72030E-02 -0.10356E-01 0.69547E-02
+ 3 -1 0.10736E-01 0.72030E-02 0.10356E-01 0.69547E-02
+ 3 2 -0.55444E-05 0.46967E+00 -0.47340E-05 0.46256E+00
+ 3 -2 -0.55444E-05 -0.46967E+00 -0.47340E-05 -0.46256E+00
+ 3 3 0.13842E-01 0.92682E-02 0.13355E-01 0.89520E-02
+ 3 -3 -0.13842E-01 0.92682E-02 -0.13355E-01 0.89520E-02
+ 4 0 -0.27309E+00 0.00000E+00 -0.26912E+00 0.11685E-14
+ 4 1 0.34670E-03 -0.37978E-03 0.41295E-03 -0.48739E-03
+ 4 -1 -0.34670E-03 -0.37978E-03 -0.41295E-03 -0.48739E-03
+ 4 2 -0.31491E-03 -0.10924E-02 -0.30581E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10924E-02 -0.30581E-03 0.11522E-02
+ 4 3 0.83822E-03 0.95989E-03 0.10181E-02 0.12472E-02
+ 4 -3 -0.83822E-03 0.95989E-03 -0.10181E-02 0.12472E-02
+ 4 4 -0.16268E+00 -0.84935E-05 -0.16032E+00 -0.79850E-05
+ 4 -4 -0.16268E+00 0.84935E-05 -0.16032E+00 0.79850E-05
+ 4 1 0.34670E-03 -0.37978E-03 0.41295E-03 -0.48739E-03
+ 4 -1 -0.34670E-03 -0.37978E-03 -0.41295E-03 -0.48739E-03
+ 4 2 -0.31491E-03 -0.10924E-02 -0.30581E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10924E-02 -0.30581E-03 0.11522E-02
+ 4 3 0.83822E-03 0.95989E-03 0.10181E-02 0.12472E-02
+ 4 -3 -0.83822E-03 0.95989E-03 -0.10181E-02 0.12472E-02
+ 4 4 -0.16268E+00 -0.84935E-05 -0.16032E+00 -0.79850E-05
+ 4 -4 -0.16268E+00 0.84935E-05 -0.16032E+00 0.79850E-05
+ 5 0 0.53228E-02 0.00000E+00 0.52640E-02 -0.76434E-15
+ 5 1 0.43744E-02 -0.27155E-02 0.42149E-02 -0.26122E-02
+ 5 -1 -0.43744E-02 -0.27155E-02 -0.42149E-02 -0.26122E-02
+ 5 2 0.77404E-05 0.61510E-03 0.76072E-05 0.60126E-03
+ 5 -2 0.77404E-05 -0.61510E-03 0.76072E-05 -0.60126E-03
+ 5 3 0.17820E-01 0.11793E-01 0.17488E-01 0.11572E-01
+ 5 -3 -0.17820E-01 0.11793E-01 -0.17488E-01 0.11572E-01
+ 5 4 -0.46735E-02 -0.48302E-03 -0.45591E-02 -0.47202E-03
+ 5 -4 -0.46735E-02 0.48302E-03 -0.45591E-02 0.47202E-03
+ 5 5 -0.37256E-02 0.26169E-02 -0.37317E-02 0.26183E-02
+ 5 -5 0.37256E-02 0.26169E-02 0.37317E-02 0.26183E-02
+ 5 1 0.43744E-02 -0.27155E-02 0.42149E-02 -0.26122E-02
+ 5 -1 -0.43744E-02 -0.27155E-02 -0.42149E-02 -0.26122E-02
+ 5 2 0.77404E-05 0.61510E-03 0.76072E-05 0.60126E-03
+ 5 -2 0.77404E-05 -0.61510E-03 0.76072E-05 -0.60126E-03
+ 5 3 0.17820E-01 0.11793E-01 0.17488E-01 0.11572E-01
+ 5 -3 -0.17820E-01 0.11793E-01 -0.17488E-01 0.11572E-01
+ 5 4 -0.46735E-02 -0.48302E-03 -0.45591E-02 -0.47202E-03
+ 5 -4 -0.46735E-02 0.48302E-03 -0.45591E-02 0.47202E-03
+ 5 5 -0.37256E-02 0.26169E-02 -0.37317E-02 0.26183E-02
+ 5 -5 0.37256E-02 0.26169E-02 0.37317E-02 0.26183E-02
+ 6 0 0.10281E+00 0.00000E+00 0.10175E+00 0.12279E-14
+ 6 1 -0.64039E-02 0.97175E-02 -0.63488E-02 0.96355E-02
+ 6 -1 0.64039E-02 0.97175E-02 0.63488E-02 0.96355E-02
+ 6 2 0.11842E-03 -0.60791E-02 0.11734E-03 -0.60171E-02
+ 6 -2 0.11842E-03 0.60791E-02 0.11734E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62277E-02 -0.42488E-02 -0.61690E-02
+ 6 -3 0.42897E-02 -0.62277E-02 0.42488E-02 -0.61690E-02
+ 6 4 -0.19311E+00 -0.54792E-05 -0.19113E+00 -0.55819E-05
+ 6 -4 -0.19311E+00 0.54792E-05 -0.19113E+00 0.55819E-05
+ 6 5 -0.97093E-02 0.14433E-01 -0.96202E-02 0.14304E-01
+ 6 -5 0.97093E-02 0.14433E-01 0.96202E-02 0.14304E-01
+ 6 6 0.17606E-03 -0.20776E-02 0.17447E-03 -0.20575E-02
+ 6 -6 0.17606E-03 0.20776E-02 0.17447E-03 0.20575E-02
+ 6 1 -0.64039E-02 0.97175E-02 -0.63488E-02 0.96355E-02
+ 6 -1 0.64039E-02 0.97175E-02 0.63488E-02 0.96355E-02
+ 6 2 0.11842E-03 -0.60791E-02 0.11734E-03 -0.60171E-02
+ 6 -2 0.11842E-03 0.60791E-02 0.11734E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62277E-02 -0.42488E-02 -0.61690E-02
+ 6 -3 0.42897E-02 -0.62277E-02 0.42488E-02 -0.61690E-02
+ 6 4 -0.19311E+00 -0.54792E-05 -0.19113E+00 -0.55819E-05
+ 6 -4 -0.19311E+00 0.54792E-05 -0.19113E+00 0.55819E-05
+ 6 5 -0.97093E-02 0.14433E-01 -0.96202E-02 0.14304E-01
+ 6 -5 0.97093E-02 0.14433E-01 0.96202E-02 0.14304E-01
+ 6 6 0.17606E-03 -0.20776E-02 0.17447E-03 -0.20575E-02
+ 6 -6 0.17606E-03 0.20776E-02 0.17447E-03 0.20575E-02
+ 7 0 0.24636E-02 0.00000E+00 0.24471E-02 0.47800E-14
+ 7 1 0.51584E-02 -0.35463E-02 0.51444E-02 -0.35370E-02
+ 7 -1 -0.51584E-02 -0.35463E-02 -0.51444E-02 -0.35370E-02
+ 7 2 0.24198E-05 -0.12873E+00 0.24105E-05 -0.12878E+00
+ 7 -2 0.24198E-05 0.12873E+00 0.24105E-05 0.12878E+00
+ 7 3 -0.12548E-02 -0.85873E-03 -0.12390E-02 -0.84835E-03
+ 7 -3 0.12548E-02 -0.85873E-03 0.12390E-02 -0.84835E-03
+ 7 4 0.24426E-02 -0.36118E-03 0.24431E-02 -0.36207E-03
+ 7 -4 0.24426E-02 0.36118E-03 0.24431E-02 0.36207E-03
+ 7 5 -0.27215E-02 0.18617E-02 -0.27404E-02 0.18744E-02
+ 7 -5 0.27215E-02 0.18617E-02 0.27404E-02 0.18744E-02
+ 7 6 0.43108E-05 -0.11780E+00 0.42436E-05 -0.11784E+00
+ 7 -6 0.43108E-05 0.11780E+00 0.42436E-05 0.11784E+00
+ 7 7 -0.47002E-02 -0.32247E-02 -0.46773E-02 -0.32095E-02
+ 7 -7 0.47002E-02 -0.32247E-02 0.46773E-02 -0.32095E-02
+ 7 1 0.51584E-02 -0.35463E-02 0.51444E-02 -0.35370E-02
+ 7 -1 -0.51584E-02 -0.35463E-02 -0.51444E-02 -0.35370E-02
+ 7 2 0.24198E-05 -0.12873E+00 0.24105E-05 -0.12878E+00
+ 7 -2 0.24198E-05 0.12873E+00 0.24105E-05 0.12878E+00
+ 7 3 -0.12548E-02 -0.85873E-03 -0.12390E-02 -0.84835E-03
+ 7 -3 0.12548E-02 -0.85873E-03 0.12390E-02 -0.84835E-03
+ 7 4 0.24426E-02 -0.36118E-03 0.24431E-02 -0.36207E-03
+ 7 -4 0.24426E-02 0.36118E-03 0.24431E-02 0.36207E-03
+ 7 5 -0.27215E-02 0.18617E-02 -0.27404E-02 0.18744E-02
+ 7 -5 0.27215E-02 0.18617E-02 0.27404E-02 0.18744E-02
+ 7 6 0.43108E-05 -0.11780E+00 0.42436E-05 -0.11784E+00
+ 7 -6 0.43108E-05 0.11780E+00 0.42436E-05 0.11784E+00
+ 7 7 -0.47002E-02 -0.32247E-02 -0.46773E-02 -0.32095E-02
+ 7 -7 0.47002E-02 -0.32247E-02 0.46773E-02 -0.32095E-02
+ 8 0 0.52642E-01 0.00000E+00 0.56887E-01 -0.10971E-14
+ 8 1 0.59093E-03 -0.93583E-03 0.52886E-03 -0.83506E-03
+ 8 -1 -0.59093E-03 -0.93583E-03 -0.52886E-03 -0.83506E-03
+ 8 2 0.10441E-03 0.31323E-02 0.11464E-03 0.34713E-02
+ 8 -2 0.10441E-03 -0.31323E-02 0.11464E-03 -0.34713E-02
+ 8 3 -0.88121E-03 -0.12354E-02 -0.11223E-02 -0.16026E-02
+ 8 -3 0.88121E-03 -0.12354E-02 0.11223E-02 -0.16026E-02
+ 8 4 0.19352E-01 0.86412E-05 0.20944E-01 0.86870E-05
+ 8 -4 0.19352E-01 -0.86412E-05 0.20944E-01 -0.86870E-05
+ 8 5 -0.56801E-02 0.85186E-02 -0.61404E-02 0.92034E-02
+ 8 -5 0.56801E-02 0.85186E-02 0.61404E-02 0.92034E-02
+ 8 6 0.32656E-03 -0.14342E-02 0.33088E-03 -0.14899E-02
+ 8 -6 0.32656E-03 0.14342E-02 0.33088E-03 0.14899E-02
+ 8 7 -0.33965E-02 -0.50344E-02 -0.38739E-02 -0.57563E-02
+ 8 -7 0.33965E-02 -0.50344E-02 0.38739E-02 -0.57563E-02
+ 8 8 0.29792E-01 -0.13932E-05 0.32206E-01 -0.21262E-05
+ 8 -8 0.29792E-01 0.13932E-05 0.32206E-01 0.21262E-05
+ 8 1 0.59093E-03 -0.93583E-03 0.52886E-03 -0.83506E-03
+ 8 -1 -0.59093E-03 -0.93583E-03 -0.52886E-03 -0.83506E-03
+ 8 2 0.10441E-03 0.31323E-02 0.11464E-03 0.34713E-02
+ 8 -2 0.10441E-03 -0.31323E-02 0.11464E-03 -0.34713E-02
+ 8 3 -0.88121E-03 -0.12354E-02 -0.11223E-02 -0.16026E-02
+ 8 -3 0.88121E-03 -0.12354E-02 0.11223E-02 -0.16026E-02
+ 8 4 0.19352E-01 0.86412E-05 0.20944E-01 0.86870E-05
+ 8 -4 0.19352E-01 -0.86412E-05 0.20944E-01 -0.86870E-05
+ 8 5 -0.56801E-02 0.85186E-02 -0.61404E-02 0.92034E-02
+ 8 -5 0.56801E-02 0.85186E-02 0.61404E-02 0.92034E-02
+ 8 6 0.32656E-03 -0.14342E-02 0.33088E-03 -0.14899E-02
+ 8 -6 0.32656E-03 0.14342E-02 0.33088E-03 0.14899E-02
+ 8 7 -0.33965E-02 -0.50344E-02 -0.38739E-02 -0.57563E-02
+ 8 -7 0.33965E-02 -0.50344E-02 0.38739E-02 -0.57563E-02
+ 8 8 0.29792E-01 -0.13932E-05 0.32206E-01 -0.21262E-05
+ 8 -8 0.29792E-01 0.13932E-05 0.32206E-01 0.21262E-05
+
+ multipole moments for atom type= 2
+
+ l m original plane wave
+ 0 0 -0.52203E+00 0.00000E+00 0.77848E+00 -0.87625E-15
+ 1 0 -0.16734E-02 0.00000E+00 -0.14127E-02 0.29075E-15
+ 1 1 0.49363E-02 -0.31538E-02 0.40563E-02 -0.25988E-02
+ 1 -1 -0.49363E-02 -0.31538E-02 -0.40563E-02 -0.25988E-02
+ 1 1 0.49363E-02 -0.31538E-02 0.40563E-02 -0.25988E-02
+ 1 -1 -0.49363E-02 -0.31538E-02 -0.40563E-02 -0.25988E-02
+ 2 0 0.52203E-03 0.00000E+00 0.49874E-03 0.21218E-16
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29035E-03 0.58685E-02 -0.27749E-03 0.56344E-02
+ 2 -2 -0.29035E-03 -0.58685E-02 -0.27749E-03 -0.56344E-02
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29035E-03 0.58685E-02 -0.27749E-03 0.56344E-02
+ 2 -2 -0.29035E-03 -0.58685E-02 -0.27749E-03 -0.56344E-02
+ 3 0 0.84952E-02 0.00000E+00 0.82483E-02 -0.36428E-15
+ 3 1 0.10736E-01 -0.72030E-02 0.10357E-01 -0.69547E-02
+ 3 -1 -0.10736E-01 -0.72030E-02 -0.10357E-01 -0.69547E-02
+ 3 2 0.55912E-05 -0.46967E+00 0.47831E-05 -0.46256E+00
+ 3 -2 0.55912E-05 0.46967E+00 0.47831E-05 0.46256E+00
+ 3 3 -0.13842E-01 -0.92682E-02 -0.13355E-01 -0.89520E-02
+ 3 -3 0.13842E-01 -0.92682E-02 0.13355E-01 -0.89520E-02
+ 3 1 0.10736E-01 -0.72030E-02 0.10357E-01 -0.69547E-02
+ 3 -1 -0.10736E-01 -0.72030E-02 -0.10357E-01 -0.69547E-02
+ 3 2 0.55912E-05 -0.46967E+00 0.47831E-05 -0.46256E+00
+ 3 -2 0.55912E-05 0.46967E+00 0.47831E-05 0.46256E+00
+ 3 3 -0.13842E-01 -0.92682E-02 -0.13355E-01 -0.89520E-02
+ 3 -3 0.13842E-01 -0.92682E-02 0.13355E-01 -0.89520E-02
+ 4 0 -0.27309E+00 0.00000E+00 -0.26912E+00 0.24476E-14
+ 4 1 0.34671E-03 -0.37970E-03 0.41296E-03 -0.48733E-03
+ 4 -1 -0.34671E-03 -0.37970E-03 -0.41296E-03 -0.48733E-03
+ 4 2 -0.31491E-03 -0.10925E-02 -0.30580E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10925E-02 -0.30580E-03 0.11522E-02
+ 4 3 0.83822E-03 0.96040E-03 0.10181E-02 0.12477E-02
+ 4 -3 -0.83822E-03 0.96040E-03 -0.10181E-02 0.12477E-02
+ 4 4 -0.16268E+00 -0.85624E-05 -0.16032E+00 -0.80561E-05
+ 4 -4 -0.16268E+00 0.85624E-05 -0.16032E+00 0.80561E-05
+ 4 1 0.34671E-03 -0.37970E-03 0.41296E-03 -0.48733E-03
+ 4 -1 -0.34671E-03 -0.37970E-03 -0.41296E-03 -0.48733E-03
+ 4 2 -0.31491E-03 -0.10925E-02 -0.30580E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10925E-02 -0.30580E-03 0.11522E-02
+ 4 3 0.83822E-03 0.96040E-03 0.10181E-02 0.12477E-02
+ 4 -3 -0.83822E-03 0.96040E-03 -0.10181E-02 0.12477E-02
+ 4 4 -0.16268E+00 -0.85624E-05 -0.16032E+00 -0.80561E-05
+ 4 -4 -0.16268E+00 0.85624E-05 -0.16032E+00 0.80561E-05
+ 5 0 -0.53229E-02 0.00000E+00 -0.52640E-02 -0.23599E-14
+ 5 1 -0.43744E-02 0.27155E-02 -0.42150E-02 0.26121E-02
+ 5 -1 0.43744E-02 0.27155E-02 0.42150E-02 0.26121E-02
+ 5 2 -0.77890E-05 -0.61502E-03 -0.76563E-05 -0.60117E-03
+ 5 -2 -0.77890E-05 0.61502E-03 -0.76563E-05 0.60117E-03
+ 5 3 -0.17820E-01 -0.11793E-01 -0.17488E-01 -0.11572E-01
+ 5 -3 0.17820E-01 -0.11793E-01 0.17488E-01 -0.11572E-01
+ 5 4 0.46737E-02 0.48354E-03 0.45594E-02 0.47257E-03
+ 5 -4 0.46737E-02 -0.48354E-03 0.45594E-02 -0.47257E-03
+ 5 5 0.37237E-02 -0.26169E-02 0.37297E-02 -0.26183E-02
+ 5 -5 -0.37237E-02 -0.26169E-02 -0.37297E-02 -0.26183E-02
+ 5 1 -0.43744E-02 0.27155E-02 -0.42150E-02 0.26121E-02
+ 5 -1 0.43744E-02 0.27155E-02 0.42150E-02 0.26121E-02
+ 5 2 -0.77890E-05 -0.61502E-03 -0.76563E-05 -0.60117E-03
+ 5 -2 -0.77890E-05 0.61502E-03 -0.76563E-05 0.60117E-03
+ 5 3 -0.17820E-01 -0.11793E-01 -0.17488E-01 -0.11572E-01
+ 5 -3 0.17820E-01 -0.11793E-01 0.17488E-01 -0.11572E-01
+ 5 4 0.46737E-02 0.48354E-03 0.45594E-02 0.47257E-03
+ 5 -4 0.46737E-02 -0.48354E-03 0.45594E-02 -0.47257E-03
+ 5 5 0.37237E-02 -0.26169E-02 0.37297E-02 -0.26183E-02
+ 5 -5 -0.37237E-02 -0.26169E-02 -0.37297E-02 -0.26183E-02
+ 6 0 0.10281E+00 0.00000E+00 0.10175E+00 0.23219E-14
+ 6 1 -0.64039E-02 0.97176E-02 -0.63488E-02 0.96356E-02
+ 6 -1 0.64039E-02 0.97176E-02 0.63488E-02 0.96356E-02
+ 6 2 0.11860E-03 -0.60791E-02 0.11752E-03 -0.60171E-02
+ 6 -2 0.11860E-03 0.60791E-02 0.11752E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62284E-02 -0.42489E-02 -0.61697E-02
+ 6 -3 0.42897E-02 -0.62284E-02 0.42489E-02 -0.61697E-02
+ 6 4 -0.19311E+00 -0.55884E-05 -0.19113E+00 -0.56943E-05
+ 6 -4 -0.19311E+00 0.55884E-05 -0.19113E+00 0.56943E-05
+ 6 5 -0.97095E-02 0.14433E-01 -0.96204E-02 0.14304E-01
+ 6 -5 0.97095E-02 0.14433E-01 0.96204E-02 0.14304E-01
+ 6 6 0.17553E-03 -0.20772E-02 0.17391E-03 -0.20571E-02
+ 6 -6 0.17553E-03 0.20772E-02 0.17391E-03 0.20571E-02
+ 6 1 -0.64039E-02 0.97176E-02 -0.63488E-02 0.96356E-02
+ 6 -1 0.64039E-02 0.97176E-02 0.63488E-02 0.96356E-02
+ 6 2 0.11860E-03 -0.60791E-02 0.11752E-03 -0.60171E-02
+ 6 -2 0.11860E-03 0.60791E-02 0.11752E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62284E-02 -0.42489E-02 -0.61697E-02
+ 6 -3 0.42897E-02 -0.62284E-02 0.42489E-02 -0.61697E-02
+ 6 4 -0.19311E+00 -0.55884E-05 -0.19113E+00 -0.56943E-05
+ 6 -4 -0.19311E+00 0.55884E-05 -0.19113E+00 0.56943E-05
+ 6 5 -0.97095E-02 0.14433E-01 -0.96204E-02 0.14304E-01
+ 6 -5 0.97095E-02 0.14433E-01 0.96204E-02 0.14304E-01
+ 6 6 0.17553E-03 -0.20772E-02 0.17391E-03 -0.20571E-02
+ 6 -6 0.17553E-03 0.20772E-02 0.17391E-03 0.20571E-02
+ 7 0 -0.24634E-02 0.00000E+00 -0.24470E-02 -0.30702E-15
+ 7 1 -0.51588E-02 0.35464E-02 -0.51448E-02 0.35370E-02
+ 7 -1 0.51588E-02 0.35464E-02 0.51448E-02 0.35370E-02
+ 7 2 -0.24077E-05 0.12873E+00 -0.23975E-05 0.12878E+00
+ 7 -2 -0.24077E-05 -0.12873E+00 -0.23975E-05 -0.12878E+00
+ 7 3 0.12555E-02 0.85878E-03 0.12398E-02 0.84840E-03
+ 7 -3 -0.12555E-02 0.85878E-03 -0.12398E-02 0.84840E-03
+ 7 4 -0.24427E-02 0.36109E-03 -0.24432E-02 0.36198E-03
+ 7 -4 -0.24427E-02 -0.36109E-03 -0.24432E-02 -0.36198E-03
+ 7 5 0.27233E-02 -0.18617E-02 0.27423E-02 -0.18744E-02
+ 7 -5 -0.27233E-02 -0.18617E-02 -0.27423E-02 -0.18744E-02
+ 7 6 -0.43803E-05 0.11780E+00 -0.43125E-05 0.11784E+00
+ 7 -6 -0.43803E-05 -0.11780E+00 -0.43125E-05 -0.11784E+00
+ 7 7 0.47002E-02 0.32245E-02 0.46773E-02 0.32093E-02
+ 7 -7 -0.47002E-02 0.32245E-02 -0.46773E-02 0.32093E-02
+ 7 1 -0.51588E-02 0.35464E-02 -0.51448E-02 0.35370E-02
+ 7 -1 0.51588E-02 0.35464E-02 0.51448E-02 0.35370E-02
+ 7 2 -0.24077E-05 0.12873E+00 -0.23975E-05 0.12878E+00
+ 7 -2 -0.24077E-05 -0.12873E+00 -0.23975E-05 -0.12878E+00
+ 7 3 0.12555E-02 0.85878E-03 0.12398E-02 0.84840E-03
+ 7 -3 -0.12555E-02 0.85878E-03 -0.12398E-02 0.84840E-03
+ 7 4 -0.24427E-02 0.36109E-03 -0.24432E-02 0.36198E-03
+ 7 -4 -0.24427E-02 -0.36109E-03 -0.24432E-02 -0.36198E-03
+ 7 5 0.27233E-02 -0.18617E-02 0.27423E-02 -0.18744E-02
+ 7 -5 -0.27233E-02 -0.18617E-02 -0.27423E-02 -0.18744E-02
+ 7 6 -0.43803E-05 0.11780E+00 -0.43125E-05 0.11784E+00
+ 7 -6 -0.43803E-05 -0.11780E+00 -0.43125E-05 -0.11784E+00
+ 7 7 0.47002E-02 0.32245E-02 0.46773E-02 0.32093E-02
+ 7 -7 -0.47002E-02 0.32245E-02 -0.46773E-02 0.32093E-02
+ 8 0 0.52642E-01 0.00000E+00 0.56887E-01 -0.99716E-14
+ 8 1 0.59091E-03 -0.93639E-03 0.52884E-03 -0.83566E-03
+ 8 -1 -0.59091E-03 -0.93639E-03 -0.52884E-03 -0.83566E-03
+ 8 2 0.10447E-03 0.31325E-02 0.11473E-03 0.34716E-02
+ 8 -2 0.10447E-03 -0.31325E-02 0.11473E-03 -0.34716E-02
+ 8 3 -0.88123E-03 -0.12358E-02 -0.11223E-02 -0.16031E-02
+ 8 -3 0.88123E-03 -0.12358E-02 0.11223E-02 -0.16031E-02
+ 8 4 0.19352E-01 0.87882E-05 0.20944E-01 0.88495E-05
+ 8 -4 0.19352E-01 -0.87882E-05 0.20944E-01 -0.88495E-05
+ 8 5 -0.56801E-02 0.85179E-02 -0.61404E-02 0.92027E-02
+ 8 -5 0.56801E-02 0.85179E-02 0.61404E-02 0.92027E-02
+ 8 6 0.32691E-03 -0.14344E-02 0.33123E-03 -0.14900E-02
+ 8 -6 0.32691E-03 0.14344E-02 0.33123E-03 0.14900E-02
+ 8 7 -0.33965E-02 -0.50330E-02 -0.38739E-02 -0.57549E-02
+ 8 -7 0.33965E-02 -0.50330E-02 0.38739E-02 -0.57549E-02
+ 8 8 0.29792E-01 -0.14592E-05 0.32206E-01 -0.21945E-05
+ 8 -8 0.29792E-01 0.14592E-05 0.32206E-01 0.21945E-05
+ 8 1 0.59091E-03 -0.93639E-03 0.52884E-03 -0.83566E-03
+ 8 -1 -0.59091E-03 -0.93639E-03 -0.52884E-03 -0.83566E-03
+ 8 2 0.10447E-03 0.31325E-02 0.11473E-03 0.34716E-02
+ 8 -2 0.10447E-03 -0.31325E-02 0.11473E-03 -0.34716E-02
+ 8 3 -0.88123E-03 -0.12358E-02 -0.11223E-02 -0.16031E-02
+ 8 -3 0.88123E-03 -0.12358E-02 0.11223E-02 -0.16031E-02
+ 8 4 0.19352E-01 0.87882E-05 0.20944E-01 0.88495E-05
+ 8 -4 0.19352E-01 -0.87882E-05 0.20944E-01 -0.88495E-05
+ 8 5 -0.56801E-02 0.85179E-02 -0.61404E-02 0.92027E-02
+ 8 -5 0.56801E-02 0.85179E-02 0.61404E-02 0.92027E-02
+ 8 6 0.32691E-03 -0.14344E-02 0.33123E-03 -0.14900E-02
+ 8 -6 0.32691E-03 0.14344E-02 0.33123E-03 0.14900E-02
+ 8 7 -0.33965E-02 -0.50330E-02 -0.38739E-02 -0.57549E-02
+ 8 -7 0.33965E-02 -0.50330E-02 0.38739E-02 -0.57549E-02
+ 8 8 0.29792E-01 -0.14592E-05 0.32206E-01 -0.21945E-05
+ 8 -8 0.29792E-01 0.14592E-05 0.32206E-01 0.21945E-05
+
+ integral of pseudo charge density inside the slab= 0.000000 0.000000
+
+ coulomb potential in the interstitial region:
+
+ density-coulomb potential integrals
+
+
+ interstitial : 0.7807210377
+
+ muffin tin spheres : -845.1833309646
+
+ total density-coulomb potenti -844.4026099270
+ wrtdop title:alpha Si ordered*
+
+ interstitial potential average (vbar) = -0.027906
+
+ 999idsprs in starting of nmtxad= 0
+
+ density-effective potential integrals for spin 1
+
+
+ interstitial : -0.4749447556
+
+ muffin tin spheres : -897.8378392722
+
+ total density-effective poten -898.3127840279
+
+ charge density-energy density integrals
+
+
+ interstitial : -0.9795632381
+
+ muffin tin spheres : -40.7649508692
+
+ total charge density-energy d -41.7445141073
+ vgen: pottot deleted
+ wrtdop title:alpha Si ordered*
+ IT= 13 ISEC1= 99 standard diagonalization
+ Atom 1 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 1 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 1 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 1 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+ Atom 2 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 2 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 2 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 2 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+
+
+ wavefunction parameters for atom type 1:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13409 4.7800588E-01 -2.4465366E-01 2 -3.1232929E-01 -7.4530269E-01 2 1.0766710E-01 4.3267158E-01
+ 1 0.04999 -5.5348712E-01 9.9418242E-02 1 2.6599577E-01 7.3396795E-01 2 7.9521943E-02 4.3268664E-01
+ 2 0.24387 6.4439219E-01 1.6344256E-01 0 -2.3289853E-01 -7.3053287E-01 1 6.5178937E-02 4.3268414E-01
+ 3 0.41164 8.3800007E-01 7.5544845E-01 0 -1.2158489E-01 -6.2593055E-01 1 1.3122242E-02 4.3267873E-01
+ 4 0.41164 9.7736354E-01 1.4626809E+00 0 -8.2132586E-02 -5.6560526E-01 1 4.9166923E-03 4.3266820E-01
+ 5 0.41164 1.0889890E+00 2.2153832E+00 0 -6.1660944E-02 -5.2273998E-01 1 2.3795468E-03 4.3265549E-01
+ 6 0.41164 1.1859741E+00 3.0206232E+00 0 -4.8925249E-02 -4.8940792E-01 1 1.3189789E-03 4.3264038E-01
+ 7 0.41164 1.2734321E+00 3.8786657E+00 0 -4.0219931E-02 -4.6223314E-01 1 7.9808738E-04 4.3262283E-01
+ 8 0.41164 1.3539864E+00 4.7881050E+00 0 -3.3904804E-02 -4.3940067E-01 1 5.1413446E-04 4.3260278E-01
+
+
+ wavefunction parameters for atom type 2:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13409 4.7800588E-01 -2.4465367E-01 2 -3.1232929E-01 -7.4530269E-01 2 1.0766710E-01 4.3267158E-01
+ 1 0.04999 -5.5348712E-01 9.9418252E-02 1 2.6599578E-01 7.3396795E-01 2 7.9521944E-02 4.3268664E-01
+ 2 0.24387 6.4439219E-01 1.6344255E-01 0 -2.3289853E-01 -7.3053287E-01 1 6.5178939E-02 4.3268414E-01
+ 3 0.41164 8.3800006E-01 7.5544844E-01 0 -1.2158489E-01 -6.2593055E-01 1 1.3122242E-02 4.3267873E-01
+ 4 0.41164 9.7736354E-01 1.4626809E+00 0 -8.2132587E-02 -5.6560526E-01 1 4.9166924E-03 4.3266820E-01
+ 5 0.41164 1.0889890E+00 2.2153832E+00 0 -6.1660944E-02 -5.2273998E-01 1 2.3795468E-03 4.3265549E-01
+ 6 0.41164 1.1859741E+00 3.0206232E+00 0 -4.8925250E-02 -4.8940792E-01 1 1.3189789E-03 4.3264038E-01
+ 7 0.41164 1.2734321E+00 3.8786657E+00 0 -4.0219931E-02 -4.6223314E-01 1 7.9808738E-04 4.3262283E-01
+ 8 0.41164 1.3539864E+00 4.7881050E+00 0 -3.3904804E-02 -4.3940067E-01 1 5.1413446E-04 4.3260278E-01
+
+
+ k=( 0.444444 0.444444 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153280 -0.031293 0.159306 0.163882 0.258587
+ 0.324574 0.329870 0.487745
+
+
+ k=( 0.333333 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155807 -0.016636 0.134401 0.147133 0.282764
+ 0.327031 0.355424 0.456842
+
+
+ k=( 0.222222 0.444444 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149604 -0.001541 0.095572 0.126844 0.263607
+ 0.363102 0.395648 0.410692
+
+
+ k=( 0.111111 0.444444 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133882 -0.013596 0.094256 0.110453 0.240047
+ 0.284585 0.479228 0.481202
+
+
+ k=( 0.000000 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109044 -0.046474 0.102274 0.107596 0.228001
+ 0.244450 0.544473 0.545265
+
+
+ k=( -0.111111 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085594 -0.069896 0.085730 0.103582 0.233510
+ 0.270559 0.542643 0.551618
+
+
+ k=( 0.222222 0.555556 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107770 -0.042866 0.061525 0.114177 0.246329
+ 0.342994 0.468496 0.471697
+
+
+ k=( 0.333333 0.555556 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128235 -0.032822 0.076669 0.132190 0.268738
+ 0.386840 0.397743 0.434831
+
+
+ k=( 0.555556 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143573 -0.035778 0.125162 0.151858 0.282834
+ 0.327785 0.346526 0.501226
+
+
+ k=( 0.444444 0.333333 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155848 -0.016444 0.132471 0.148931 0.283239
+ 0.328016 0.353720 0.455743
+
+
+ k=( 0.333333 0.333333 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165140 -0.000120 0.121288 0.166961 0.290187
+ 0.336918 0.339240 0.476509
+
+
+ k=( 0.222222 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164629 0.017667 0.096393 0.146835 0.304000
+ 0.336244 0.384323 0.403148
+
+
+ k=( 0.111111 0.333333 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153777 0.012629 0.094953 0.119002 0.273270
+ 0.310800 0.402721 0.466475
+
+
+ k=( 0.000000 0.333333 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132897 -0.016358 0.090604 0.115990 0.245257
+ 0.279235 0.479960 0.483708
+
+
+ k=( -0.111111 0.333333 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104154 -0.048509 0.083709 0.094294 0.265639
+ 0.279963 0.470633 0.535967
+
+
+ k=( -0.222222 0.333333 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.090022 -0.059316 0.061330 0.092609 0.277041
+ 0.343700 0.449012 0.458083
+
+
+ k=( 0.666667 0.333333 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114369 -0.035890 0.057317 0.109589 0.294950
+ 0.369553 0.431858 0.447727
+
+
+ k=( 0.555556 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138135 -0.025713 0.090673 0.132751 0.308919
+ 0.319094 0.402803 0.446686
+
+
+ k=( 0.444444 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149664 -0.001050 0.093756 0.128137 0.264890
+ 0.361787 0.395654 0.409422
+
+
+ k=( 0.333333 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164637 0.017880 0.095589 0.147519 0.304347
+ 0.337081 0.383680 0.401195
+
+
+ k=( 0.222222 0.222222 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169430 0.026843 0.085213 0.166317 0.303689
+ 0.364729 0.374785 0.419056
+
+
+ k=( 0.111111 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163615 0.011823 0.100896 0.146666 0.310878
+ 0.335967 0.378024 0.407317
+
+
+ k=( 0.000000 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147500 -0.009116 0.094899 0.132985 0.270626
+ 0.356049 0.397572 0.412258
+
+
+ k=( -0.111111 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122437 -0.030788 0.069179 0.113230 0.291024
+ 0.346659 0.390282 0.479096
+
+
+ k=( -0.222222 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093423 -0.055017 0.059246 0.085568 0.343711
+ 0.355316 0.374634 0.436209
+
+
+ k=( 0.666667 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097547 -0.048784 0.061523 0.080911 0.346072
+ 0.350041 0.373358 0.440554
+
+
+ k=( 0.555556 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125937 -0.022156 0.070718 0.105886 0.286354
+ 0.351668 0.385263 0.480628
+
+
+ k=( 0.444444 0.111111 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133913 -0.013404 0.092962 0.111508 0.241158
+ 0.283572 0.478323 0.480871
+
+
+ k=( 0.333333 0.111111 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153753 0.012445 0.095195 0.118980 0.273444
+ 0.310524 0.402767 0.466291
+
+
+ k=( 0.222222 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163587 0.011512 0.101809 0.146042 0.310476
+ 0.335206 0.378640 0.409064
+
+
+ k=( 0.111111 0.111111 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163011 -0.008656 0.128772 0.164607 0.292702
+ 0.338562 0.348910 0.472761
+
+
+ k=( 0.000000 0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152470 -0.026481 0.133392 0.154507 0.287827
+ 0.333143 0.355790 0.449996
+
+
+ k=( -0.111111 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133329 -0.037373 0.089779 0.141346 0.310583
+ 0.328710 0.400404 0.440718
+
+
+ k=( -0.222222 0.111111 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108135 -0.047597 0.056391 0.116496 0.300711
+ 0.373507 0.424562 0.444467
+
+
+ k=( 0.666667 0.111111 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083651 -0.066855 0.057418 0.097685 0.282996
+ 0.337841 0.447238 0.458981
+
+
+ k=( 0.555556 0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105951 -0.045297 0.084656 0.091510 0.267532
+ 0.278610 0.465143 0.535450
+
+
+ k=( 0.444444 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108899 -0.046773 0.103235 0.106873 0.228438
+ 0.243916 0.544599 0.545104
+
+
+ k=( 0.333333 0.000000 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132760 -0.016957 0.092067 0.115205 0.244238
+ 0.279979 0.479889 0.485021
+
+
+ k=( 0.222222 0.000000 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147393 -0.009745 0.096561 0.132041 0.269259
+ 0.357131 0.397360 0.413956
+
+
+ k=( 0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152410 -0.026706 0.134675 0.153442 0.287354
+ 0.331573 0.358003 0.451120
+
+
+ k=( 0.000000 0.000000 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148642 -0.042575 0.160062 0.169132 0.262150
+ 0.326410 0.337164 0.491927
+
+
+ k=( -0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137974 -0.048174 0.125660 0.158291 0.287067
+ 0.332373 0.348737 0.505690
+
+
+ k=( 0.222222 0.000000 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122505 -0.045135 0.077910 0.137676 0.274764
+ 0.388984 0.399608 0.428465
+
+
+ k=( 0.333333 0.000000 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102677 -0.051272 0.059867 0.119117 0.252256
+ 0.337270 0.468608 0.474212
+
+
+ k=( 0.555556 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.078474 -0.077363 0.081258 0.108248 0.239502
+ 0.264779 0.538562 0.551413
+
+
+ k=( 0.444444 -0.111111 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084109 -0.071571 0.084954 0.104556 0.234726
+ 0.269327 0.541743 0.551730
+
+
+ k=( 0.333333 -0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103600 -0.049506 0.084206 0.094377 0.265845
+ 0.279578 0.471764 0.536105
+
+
+ k=( 0.222222 -0.111111 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122129 -0.031676 0.069958 0.113224 0.289558
+ 0.347963 0.391349 0.479274
+
+
+ k=( 0.111111 -0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133163 -0.037753 0.089737 0.141735 0.309839
+ 0.329372 0.400208 0.441880
+
+
+ k=( 0.000000 -0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137915 -0.048240 0.124477 0.159654 0.287522
+ 0.333934 0.346263 0.505543
+
+
+ k=( 0.111111 0.111111 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138153 -0.047979 0.130465 0.152824 0.285868
+ 0.330286 0.353447 0.506323
+
+
+ k=( 0.222222 0.111111 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133849 -0.036787 0.095366 0.134739 0.313951
+ 0.321067 0.407414 0.441289
+
+
+ k=( 0.333333 0.111111 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123242 -0.029372 0.072701 0.108563 0.290730
+ 0.347842 0.386361 0.483788
+
+
+ k=( 0.444444 0.111111 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105166 -0.046751 0.084807 0.092220 0.266954
+ 0.278934 0.467494 0.535857
+
+
+ k=( 0.555556 0.222222 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107504 -0.043139 0.060397 0.115273 0.247610
+ 0.341744 0.466893 0.471877
+
+
+ k=( 0.333333 -0.222222 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088828 -0.060830 0.060608 0.093662 0.278259
+ 0.342445 0.448234 0.458743
+
+
+ k=( 0.222222 -0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092355 -0.056556 0.059054 0.086289 0.344310
+ 0.355083 0.375080 0.435353
+
+
+ k=( 0.111111 -0.222222 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107761 -0.048133 0.055891 0.117151 0.302189
+ 0.371762 0.424121 0.444565
+
+
+ k=( 0.000000 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122418 -0.045102 0.076694 0.138745 0.276222
+ 0.388455 0.397627 0.428199
+
+
+ k=( 0.111111 0.222222 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133844 -0.036652 0.093967 0.136107 0.313706
+ 0.322507 0.405715 0.440282
+
+
+ k=( 0.222222 0.222222 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139156 -0.021638 0.074186 0.147350 0.284874
+ 0.388294 0.391059 0.464109
+
+
+ k=( 0.333333 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136452 -0.012567 0.062918 0.127526 0.315591
+ 0.353309 0.384294 0.457796
+
+
+ k=( 0.444444 0.222222 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125404 -0.023438 0.069405 0.108331 0.285807
+ 0.351643 0.387931 0.477879
+
+
+ k=( 0.555556 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128116 -0.032855 0.075274 0.133560 0.270061
+ 0.385933 0.396245 0.434509
+
+
+ k=( 0.333333 0.666667 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114055 -0.036412 0.056700 0.110434 0.296334
+ 0.367917 0.431056 0.448197
+
+
+ k=( 0.222222 0.666667 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096830 -0.049910 0.060978 0.081911 0.344986
+ 0.351752 0.373606 0.439645
+
+
+ k=( 0.111111 0.666667 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082090 -0.068550 0.056669 0.098526 0.284299
+ 0.336622 0.447320 0.458708
+
+
+ k=( 0.000000 0.333333 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102599 -0.051145 0.058677 0.119961 0.253650
+ 0.336088 0.467520 0.473761
+
+
+ k=( 0.111111 0.333333 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123269 -0.029057 0.071175 0.109777 0.291967
+ 0.346539 0.386542 0.482353
+
+
+ k=( 0.222222 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136471 -0.012477 0.062848 0.127497 0.315710
+ 0.352931 0.384607 0.458046
+
+
+ k=( 0.333333 0.333333 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141151 -0.014450 0.068537 0.148211 0.285077
+ 0.382633 0.384140 0.470155
+
+
+ k=( 0.444444 0.333333 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137818 -0.026205 0.087742 0.136429 0.306868
+ 0.323337 0.398963 0.446858
+
+
+ k=( 0.444444 0.555556 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143519 -0.035838 0.123536 0.153718 0.283274
+ 0.328614 0.344756 0.501150
+
+
+ k=( 0.333333 0.555556 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138010 -0.026039 0.090513 0.133232 0.307766
+ 0.320180 0.402669 0.447782
+
+
+ k=( 0.222222 0.555556 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125739 -0.022825 0.071412 0.105803 0.284926
+ 0.353161 0.386201 0.480745
+
+
+ k=( 0.111111 0.555556 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105703 -0.045728 0.084051 0.092346 0.266685
+ 0.279404 0.466263 0.535482
+
+
+ k=( 0.000000 0.555556 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079463 -0.076274 0.080299 0.108986 0.240824
+ 0.263607 0.537596 0.551238
+
+
+ k=( 0.111111 0.444444 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105311 -0.046454 0.084192 0.092632 0.266418
+ 0.279550 0.467439 0.535665
+
+
+ k=( 0.222222 0.444444 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125473 -0.023463 0.070731 0.107041 0.284672
+ 0.353135 0.387540 0.479334
+
+
+ k=( 0.333333 0.444444 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137851 -0.026285 0.089041 0.135067 0.306831
+ 0.322233 0.400715 0.447878
+
+
+ k=( 0.444444 0.444444 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143466 -0.035899 0.122144 0.155322 0.283736
+ 0.329990 0.342428 0.501109
+
+
+ k=( 0.444444 0.444444 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155892 -0.016240 0.130911 0.150326 0.283725
+ 0.329357 0.351648 0.454679
+
+
+ k=( 0.333333 0.444444 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165242 0.000192 0.122443 0.165163 0.289830
+ 0.335665 0.341500 0.475885
+
+
+ k=( 0.222222 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164788 0.018348 0.097308 0.144991 0.304808
+ 0.334404 0.384424 0.404723
+
+
+ k=( 0.111111 0.444444 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154000 0.013880 0.094611 0.118036 0.273641
+ 0.310805 0.401369 0.466704
+
+
+ k=( 0.000000 0.444444 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133200 -0.015303 0.089611 0.116052 0.245471
+ 0.279251 0.479041 0.482459
+
+
+ k=( -0.111111 0.444444 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104551 -0.047804 0.083595 0.094014 0.265900
+ 0.279803 0.469520 0.535942
+
+
+ k=( -0.222222 0.444444 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.089973 -0.059387 0.061361 0.092607 0.277035
+ 0.343677 0.449398 0.457782
+
+
+ k=( 0.666667 0.444444 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114248 -0.036042 0.056784 0.110244 0.294847
+ 0.370480 0.432309 0.446762
+
+
+ k=( 0.555556 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138107 -0.025617 0.089279 0.134173 0.308806
+ 0.320382 0.400949 0.445762
+
+
+ k=( 0.444444 0.333333 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165343 0.000488 0.123798 0.163160 0.289509
+ 0.335413 0.342741 0.475631
+
+
+ k=( 0.333333 0.333333 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179955 0.017494 0.165430 0.170026 0.265770
+ 0.329473 0.334653 0.490746
+
+
+ k=( 0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184128 0.039434 0.149050 0.150888 0.287487
+ 0.330615 0.364860 0.405025
+
+
+ k=( 0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177346 0.049581 0.122922 0.130338 0.258633
+ 0.324892 0.404632 0.417088
+
+
+ k=( 0.000000 0.333333 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159802 0.022411 0.115980 0.121805 0.233467
+ 0.280593 0.469580 0.469776
+
+
+ k=( -0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133000 -0.016614 0.097150 0.110278 0.239474
+ 0.284374 0.480995 0.485834
+
+
+ k=( -0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105505 -0.047359 0.064120 0.113990 0.246102
+ 0.342963 0.472600 0.473835
+
+
+ k=( 0.666667 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113788 -0.036122 0.048697 0.126521 0.260438
+ 0.422336 0.445171 0.458716
+
+
+ k=( 0.555556 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141791 -0.012877 0.070034 0.145328 0.282338
+ 0.384274 0.386877 0.469621
+
+
+ k=( 0.444444 0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164954 0.019223 0.097526 0.143721 0.306107
+ 0.333273 0.383823 0.404408
+
+
+ k=( 0.333333 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184173 0.039813 0.147100 0.152355 0.287879
+ 0.331819 0.363324 0.403749
+
+
+ k=( 0.222222 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192884 0.061210 0.130109 0.182530 0.301669
+ 0.331814 0.343424 0.428950
+
+
+ k=( 0.111111 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190425 0.068445 0.120694 0.162155 0.293323
+ 0.343531 0.367199 0.388893
+
+
+ k=( 0.000000 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176847 0.045023 0.121117 0.136666 0.261649
+ 0.321076 0.406677 0.419208
+
+
+ k=( -0.111111 0.222222 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153114 0.009247 0.094915 0.122634 0.272164
+ 0.310652 0.406595 0.466407
+
+
+ k=( -0.222222 0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123458 -0.029092 0.073796 0.107952 0.284146
+ 0.353731 0.389930 0.482812
+
+
+ k=( 0.666667 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112090 -0.040960 0.059641 0.110144 0.294606
+ 0.374914 0.427905 0.446673
+
+
+ k=( 0.555556 0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137459 -0.009255 0.062825 0.124924 0.312878
+ 0.354257 0.384567 0.458718
+
+
+ k=( 0.444444 0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154198 0.014942 0.094667 0.116882 0.274210
+ 0.310538 0.400055 0.466812
+
+
+ k=( 0.333333 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177389 0.050157 0.120952 0.131627 0.259417
+ 0.324342 0.404276 0.416168
+
+
+ k=( 0.222222 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190419 0.068308 0.120821 0.162226 0.293366
+ 0.343601 0.366988 0.388700
+
+
+ k=( 0.111111 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192328 0.054805 0.136638 0.180968 0.304775
+ 0.338634 0.343311 0.424773
+
+
+ k=( 0.000000 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183023 0.031759 0.148599 0.157987 0.292631
+ 0.335467 0.365892 0.398123
+
+
+ k=( -0.111111 0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163130 0.010042 0.097844 0.152275 0.307976
+ 0.341568 0.378026 0.402932
+
+
+ k=( -0.222222 0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134954 -0.016978 0.062470 0.131468 0.319248
+ 0.351893 0.384171 0.457563
+
+
+ k=( -0.333333 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110399 -0.043525 0.056505 0.114243 0.301356
+ 0.366967 0.425534 0.447141
+
+
+ k=( 0.555556 0.111111 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124659 -0.025411 0.070247 0.108238 0.291132
+ 0.347244 0.384765 0.481651
+
+
+ k=( 0.444444 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133365 -0.014866 0.090096 0.115324 0.244656
+ 0.280031 0.477997 0.482593
+
+
+ k=( 0.333333 0.000000 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159777 0.022183 0.117037 0.121039 0.233610
+ 0.280342 0.469421 0.469774
+
+
+ k=( 0.222222 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176778 0.044154 0.123013 0.135868 0.261023
+ 0.321240 0.406709 0.420386
+
+
+ k=( 0.111111 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182968 0.031328 0.149454 0.157749 0.292275
+ 0.333798 0.367735 0.399377
+
+
+ k=( 0.000000 0.000000 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178115 0.008604 0.166629 0.175732 0.269637
+ 0.331314 0.341725 0.491544
+
+
+ k=( -0.111111 0.000000 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162683 -0.009542 0.124821 0.170477 0.293524
+ 0.337840 0.346801 0.472836
+
+
+ k=( -0.222222 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138136 -0.023823 0.071682 0.151758 0.288538
+ 0.384208 0.389057 0.464700
+
+
+ k=( -0.333333 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109295 -0.044115 0.046715 0.132230 0.266722
+ 0.415435 0.438916 0.463376
+
+
+ k=( 0.555556 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104479 -0.047959 0.058123 0.119249 0.252409
+ 0.337213 0.465623 0.473207
+
+
+ k=( 0.444444 -0.111111 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104399 -0.048105 0.084091 0.093719 0.266397
+ 0.279225 0.469580 0.536137
+
+
+ k=( 0.333333 -0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132729 -0.017453 0.096829 0.111275 0.240381
+ 0.283324 0.481175 0.486571
+
+
+ k=( 0.222222 -0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152865 0.007938 0.095382 0.123557 0.271986
+ 0.310365 0.407913 0.466322
+
+
+ k=( 0.111111 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162937 0.009100 0.097909 0.153348 0.306887
+ 0.342393 0.378607 0.403296
+
+
+ k=( 0.000000 -0.111111 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162570 -0.009867 0.123863 0.172065 0.293887
+ 0.337997 0.345646 0.473876
+
+
+ k=( -0.111111 -0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152246 -0.027307 0.140467 0.148116 0.286032
+ 0.328672 0.362720 0.454685
+
+
+ k=( -0.222222 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133385 -0.037816 0.094804 0.136256 0.310380
+ 0.324328 0.406609 0.445201
+
+
+ k=( -0.333333 -0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108583 -0.047209 0.058487 0.114140 0.301113
+ 0.370239 0.422497 0.447633
+
+
+ k=( 0.555556 -0.111111 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083395 -0.067170 0.057490 0.097690 0.282977
+ 0.337792 0.448018 0.458424
+
+
+ k=( 0.444444 -0.222222 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088684 -0.061033 0.060688 0.093661 0.278242
+ 0.342388 0.449161 0.458042
+
+
+ k=( 0.333333 -0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104363 -0.049256 0.063857 0.115020 0.247307
+ 0.341734 0.472433 0.474597
+
+
+ k=( 0.222222 -0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122674 -0.030973 0.073576 0.109420 0.285130
+ 0.352538 0.391039 0.482510
+
+
+ k=( 0.111111 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134411 -0.018594 0.062594 0.132594 0.320794
+ 0.351366 0.383891 0.457177
+
+
+ k=( 0.000000 -0.222222 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137785 -0.024605 0.071064 0.152979 0.290016
+ 0.382936 0.388094 0.465350
+
+
+ k=( -0.111111 -0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133214 -0.038061 0.093392 0.137983 0.309634
+ 0.326188 0.404725 0.445343
+
+
+ k=( -0.222222 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122824 -0.045128 0.082077 0.133679 0.271007
+ 0.391012 0.403928 0.430089
+
+
+ k=( 0.333333 0.222222 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109667 -0.045664 0.060485 0.111616 0.297233
+ 0.374787 0.423395 0.448088
+
+
+ k=( 0.444444 0.222222 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095829 -0.051523 0.060923 0.082662 0.346738
+ 0.350135 0.374228 0.438978
+
+
+ k=( 0.444444 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113798 -0.036747 0.055686 0.111721 0.296094
+ 0.369752 0.431889 0.446563
+
+
+ k=( 0.333333 0.666667 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112913 -0.037785 0.048356 0.127706 0.261714
+ 0.420651 0.443800 0.459536
+
+
+ k=( 0.222222 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110824 -0.043344 0.059440 0.111560 0.295810
+ 0.375747 0.426169 0.446189
+
+
+ k=( 0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109068 -0.045931 0.056431 0.115460 0.302661
+ 0.367683 0.424100 0.446359
+
+
+ k=( 0.000000 -0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108326 -0.045730 0.046400 0.133159 0.268135
+ 0.414053 0.437542 0.465294
+
+
+ k=( -0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108125 -0.047793 0.057406 0.115404 0.302548
+ 0.369340 0.422580 0.446584
+
+
+ k=( 0.222222 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109580 -0.045713 0.059889 0.112240 0.297179
+ 0.375650 0.423878 0.446952
+
+
+ k=( 0.333333 0.333333 0.666667): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112016 -0.039462 0.048082 0.128773 0.263092
+ 0.418865 0.442330 0.460886
+
+
+ k=( 0.444444 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113481 -0.037276 0.055159 0.112464 0.297568
+ 0.368012 0.430947 0.447254
+
+
+ k=( 0.444444 0.555556 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137948 -0.025862 0.087824 0.136011 0.307740
+ 0.322522 0.399064 0.445837
+
+
+ k=( 0.333333 0.555556 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141473 -0.013650 0.069227 0.146837 0.283645
+ 0.383206 0.385806 0.469673
+
+
+ k=( 0.222222 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136978 -0.010819 0.062755 0.126258 0.314234
+ 0.353536 0.384705 0.458491
+
+
+ k=( 0.111111 0.555556 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123985 -0.027071 0.069940 0.109631 0.292162
+ 0.346217 0.385761 0.481285
+
+
+ k=( 0.000000 0.555556 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103528 -0.049458 0.057802 0.120028 0.253727
+ 0.336051 0.465992 0.473313
+
+
+ k=( -0.111111 0.555556 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.081969 -0.068693 0.056696 0.098529 0.284291
+ 0.336604 0.447606 0.458506
+
+
+ k=( 0.222222 0.444444 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095971 -0.051269 0.060717 0.082731 0.345462
+ 0.351663 0.374045 0.438830
+
+
+ k=( 0.333333 0.444444 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113617 -0.037092 0.055643 0.111830 0.297708
+ 0.367101 0.430570 0.447921
+
+
+ k=( 0.555556 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128005 -0.032871 0.073974 0.134789 0.271486
+ 0.385174 0.394438 0.434305
+
+
+ k=( 0.444444 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149732 -0.000503 0.092026 0.129261 0.266251
+ 0.360339 0.396090 0.407818
+
+
+ k=( 0.333333 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164808 0.018814 0.095613 0.146384 0.305534
+ 0.336027 0.383081 0.400937
+
+
+ k=( 0.222222 0.444444 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169704 0.028586 0.084911 0.164768 0.302281
+ 0.366318 0.374107 0.419600
+
+
+ k=( 0.111111 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164006 0.013941 0.099870 0.145729 0.310660
+ 0.335164 0.378561 0.405937
+
+
+ k=( 0.000000 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148038 -0.006921 0.092898 0.133194 0.270733
+ 0.356016 0.397208 0.410330
+
+
+ k=( -0.111111 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123161 -0.028840 0.068015 0.113078 0.291177
+ 0.346343 0.389545 0.477969
+
+
+ k=( -0.222222 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094307 -0.053729 0.059536 0.084838 0.343380
+ 0.355081 0.374331 0.437167
+
+
+ k=( 0.666667 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097470 -0.048929 0.061661 0.080857 0.347690
+ 0.348287 0.373449 0.440649
+
+
+ k=( 0.555556 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125887 -0.022064 0.069313 0.107181 0.287586
+ 0.350079 0.385664 0.479192
+
+
+ k=( 0.444444 0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164966 0.019476 0.096628 0.144437 0.306486
+ 0.334059 0.383132 0.402566
+
+
+ k=( 0.333333 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184219 0.040227 0.145712 0.153207 0.288263
+ 0.333302 0.361515 0.402508
+
+
+ k=( 0.222222 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192966 0.061926 0.130829 0.180542 0.301380
+ 0.333594 0.342430 0.428559
+
+
+ k=( 0.111111 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190546 0.070183 0.120219 0.160521 0.293742
+ 0.343035 0.366536 0.389174
+
+
+ k=( 0.000000 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177015 0.046835 0.119018 0.136786 0.261857
+ 0.321398 0.405911 0.417654
+
+
+ k=( -0.111111 0.333333 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153340 0.010430 0.094539 0.121784 0.272506
+ 0.310660 0.405298 0.466395
+
+
+ k=( -0.222222 0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123731 -0.028499 0.074542 0.106718 0.284370
+ 0.353727 0.388664 0.484177
+
+
+ k=( 0.666667 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112183 -0.040889 0.060245 0.109492 0.294664
+ 0.374003 0.427398 0.447929
+
+
+ k=( 0.555556 0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137448 -0.009311 0.062870 0.124941 0.312818
+ 0.354478 0.384368 0.458581
+
+
+ k=( 0.444444 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169973 0.030302 0.084740 0.163071 0.301054
+ 0.367741 0.373548 0.420108
+
+
+ k=( 0.333333 0.222222 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.193047 0.062591 0.131789 0.178348 0.301176
+ 0.335912 0.340849 0.428281
+
+
+ k=( 0.222222 0.222222 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205870 0.086461 0.177001 0.181749 0.279018
+ 0.328029 0.332508 0.438876
+
+
+ k=( 0.111111 0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207409 0.108006 0.160523 0.168109 0.285369
+ 0.332392 0.359311 0.385707
+
+
+ k=( 0.000000 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197525 0.094416 0.142238 0.149381 0.254361
+ 0.336380 0.397164 0.398120
+
+
+ k=( -0.111111 0.222222 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176849 0.044455 0.128862 0.130134 0.257940
+ 0.323684 0.407121 0.421692
+
+
+ k=( -0.222222 0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148066 -0.007987 0.101580 0.126259 0.263204
+ 0.362270 0.397650 0.416522
+
+
+ k=( -0.333333 0.222222 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125303 -0.040034 0.081577 0.131545 0.268441
+ 0.389923 0.403422 0.432844
+
+
+ k=( 0.555556 0.222222 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140640 -0.017235 0.073521 0.144831 0.282209
+ 0.386923 0.391653 0.466432
+
+
+ k=( 0.444444 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164364 0.015746 0.099891 0.144000 0.310256
+ 0.333456 0.379711 0.406287
+
+
+ k=( 0.333333 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190662 0.071768 0.120079 0.158743 0.294273
+ 0.342522 0.365721 0.389313
+
+
+ k=( 0.222222 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207432 0.108615 0.161575 0.166256 0.285662
+ 0.333162 0.358179 0.385018
+
+
+ k=( 0.111111 0.111111 0.222222): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213043 0.121784 0.157146 0.195707 0.312774
+ 0.317129 0.322974 0.399145
+
+
+ k=( 0.000000 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207136 0.100939 0.165595 0.170637 0.287360
+ 0.334453 0.358971 0.384559
+
+
+ k=( -0.111111 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190060 0.064034 0.120845 0.167630 0.291979
+ 0.343828 0.370072 0.388810
+
+
+ k=( -0.222222 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163481 0.011448 0.098809 0.150328 0.303953
+ 0.338473 0.382773 0.408167
+
+
+ k=( -0.333333 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135115 -0.033524 0.092176 0.136540 0.307377
+ 0.324838 0.404002 0.447931
+
+
+ k=( 0.555556 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135828 -0.031835 0.092954 0.134153 0.312526
+ 0.320116 0.404984 0.441955
+
+
+ k=( 0.444444 0.000000 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148461 -0.005369 0.092563 0.132447 0.269485
+ 0.357157 0.396462 0.410172
+
+
+ k=( 0.333333 0.000000 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177115 0.047734 0.118891 0.136062 0.261448
+ 0.321909 0.405098 0.417353
+
+
+ k=( 0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197518 0.094043 0.143555 0.148530 0.254437
+ 0.336156 0.397228 0.397871
+
+
+ k=( 0.111111 0.000000 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207107 0.100180 0.165162 0.172169 0.287121
+ 0.333554 0.359990 0.384991
+
+
+ k=( 0.000000 0.000000 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205252 0.077742 0.179183 0.188601 0.283565
+ 0.328418 0.336848 0.435088
+
+
+ k=( -0.111111 0.000000 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192075 0.052984 0.133767 0.187444 0.305131
+ 0.332348 0.347760 0.425545
+
+
+ k=( -0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168603 0.022149 0.085418 0.171324 0.306959
+ 0.361221 0.376654 0.417547
+
+
+ k=( -0.333333 0.000000 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138984 -0.020978 0.069508 0.152122 0.288610
+ 0.381218 0.386885 0.467507
+
+
+ k=( 0.555556 0.000000 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124753 -0.040089 0.074716 0.138137 0.274946
+ 0.386089 0.395848 0.430784
+
+
+ k=( 0.444444 -0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123567 -0.027820 0.067694 0.112882 0.289856
+ 0.347367 0.389882 0.476986
+
+
+ k=( 0.333333 -0.111111 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153316 0.010254 0.094749 0.121786 0.272672
+ 0.310392 0.405347 0.466203
+
+
+ k=( 0.222222 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176724 0.043271 0.128821 0.131434 0.258504
+ 0.322792 0.407563 0.422292
+
+
+ k=( 0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189931 0.062400 0.121385 0.169152 0.291682
+ 0.343831 0.370943 0.388690
+
+
+ k=( 0.000000 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191988 0.052294 0.133235 0.189232 0.305470
+ 0.330636 0.348713 0.425962
+
+
+ k=( -0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182815 0.030216 0.151201 0.157566 0.291169
+ 0.330132 0.371984 0.403299
+
+
+ k=( -0.222222 -0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163041 0.009011 0.100947 0.149999 0.306635
+ 0.338017 0.380636 0.410278
+
+
+ k=( -0.333333 -0.111111 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134922 -0.017114 0.062569 0.131518 0.319007
+ 0.352541 0.383699 0.457112
+
+
+ k=( -0.444444 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109867 -0.044125 0.054571 0.116628 0.300793
+ 0.370371 0.427443 0.444635
+
+
+ k=( 0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094148 -0.053997 0.059720 0.084788 0.343905
+ 0.354258 0.374566 0.437306
+
+
+ k=( 0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123225 -0.029806 0.075069 0.106977 0.285592
+ 0.352506 0.388550 0.485129
+
+
+ k=( 0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147595 -0.009678 0.101760 0.127355 0.264368
+ 0.360929 0.398096 0.417170
+
+
+ k=( 0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163096 0.009572 0.099092 0.151842 0.304560
+ 0.339874 0.381626 0.407855
+
+
+ k=( 0.000000 -0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168318 0.020508 0.085752 0.172720 0.308432
+ 0.359666 0.377538 0.416946
+
+
+ k=( -0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162875 0.008380 0.100134 0.151661 0.305940
+ 0.339617 0.380580 0.408913
+
+
+ k=( -0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147123 -0.011326 0.102044 0.128258 0.265620
+ 0.359573 0.398734 0.417604
+
+
+ k=( -0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122445 -0.031656 0.074832 0.108409 0.286660
+ 0.351268 0.389671 0.484812
+
+
+ k=( -0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093151 -0.055462 0.059530 0.085498 0.344610
+ 0.353929 0.375026 0.436425
+
+
+ k=( 0.444444 0.666667 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096615 -0.050306 0.061324 0.081786 0.347245
+ 0.349107 0.373877 0.439890
+
+
+ k=( 0.333333 0.666667 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111003 -0.043223 0.060638 0.110286 0.295923
+ 0.373970 0.425179 0.448588
+
+
+ k=( -0.222222 0.333333 -0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124092 -0.042565 0.081789 0.132688 0.269671
+ 0.390342 0.403805 0.431503
+
+
+ k=( 0.111111 -0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134096 -0.035913 0.092091 0.138144 0.308086
+ 0.326456 0.403414 0.446731
+
+
+ k=( 0.000000 -0.333333 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138217 -0.023189 0.069994 0.153165 0.290051
+ 0.381402 0.387016 0.466879
+
+
+ k=( -0.111111 -0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134398 -0.018644 0.062630 0.132613 0.320691
+ 0.351619 0.383719 0.457000
+
+
+ k=( -0.222222 -0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122166 -0.032230 0.074085 0.109618 0.286422
+ 0.351297 0.390894 0.483560
+
+
+ k=( -0.333333 -0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103189 -0.051145 0.063630 0.115932 0.248598
+ 0.340468 0.473305 0.474329
+
+
+ k=( -0.444444 -0.333333 0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087419 -0.062590 0.060015 0.094615 0.279535
+ 0.341077 0.448522 0.458583
+
+
+ k=( 0.444444 0.555556 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125619 -0.022709 0.068680 0.108387 0.287291
+ 0.350084 0.386988 0.477856
+
+
+ k=( 0.333333 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136947 -0.010966 0.062871 0.126303 0.314061
+ 0.354132 0.384188 0.458110
+
+
+ k=( 0.222222 0.555556 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139908 -0.019434 0.073813 0.146161 0.283477
+ 0.387349 0.391636 0.465166
+
+
+ k=( 0.111111 0.555556 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134851 -0.034167 0.092737 0.135862 0.312800
+ 0.322186 0.404465 0.440685
+
+
+ k=( 0.000000 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123573 -0.042555 0.075107 0.138980 0.276311
+ 0.386926 0.395738 0.429469
+
+
+ k=( 0.111111 0.444444 -0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108672 -0.046350 0.054975 0.117220 0.302238
+ 0.370166 0.425578 0.444579
+
+
+ k=( 0.222222 0.444444 -0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092245 -0.056730 0.059156 0.086266 0.344654
+ 0.354550 0.375235 0.435431
+
+
+ k=( 0.333333 0.444444 -0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087520 -0.062451 0.059967 0.094615 0.279546
+ 0.341111 0.447989 0.458976
+
+
+ k=( 0.555556 0.555556 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107273 -0.043338 0.059306 0.116251 0.248979
+ 0.340439 0.465700 0.471688
+
+
+ k=( 0.444444 0.444444 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133965 -0.013123 0.091689 0.112436 0.242313
+ 0.282553 0.478357 0.479609
+
+
+ k=( 0.333333 0.444444 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153962 0.013578 0.095020 0.117984 0.273928
+ 0.310355 0.401439 0.466415
+
+
+ k=( 0.222222 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163954 0.013318 0.101748 0.144422 0.309846
+ 0.333670 0.379817 0.409434
+
+
+ k=( 0.111111 0.444444 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163557 -0.006657 0.128474 0.163340 0.291734
+ 0.336920 0.349308 0.472868
+
+
+ k=( 0.000000 0.444444 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153234 -0.024248 0.131539 0.154970 0.287247
+ 0.333237 0.353593 0.450162
+
+
+ k=( -0.111111 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134345 -0.034884 0.088553 0.141139 0.309753
+ 0.328291 0.399158 0.441074
+
+
+ k=( -0.222222 0.444444 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109392 -0.045285 0.055939 0.115931 0.299234
+ 0.373711 0.426716 0.444049
+
+
+ k=( 0.666667 0.444444 0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085013 -0.065335 0.058133 0.096859 0.281647
+ 0.339114 0.447590 0.458852
+
+
+ k=( 0.555556 0.444444 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105867 -0.045473 0.085103 0.091185 0.267915
+ 0.278179 0.465172 0.535563
+
+
+ k=( 0.444444 0.333333 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154184 0.014826 0.094831 0.116855 0.274321
+ 0.310367 0.400080 0.466706
+
+
+ k=( 0.333333 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177438 0.050847 0.119082 0.132673 0.260201
+ 0.323817 0.404234 0.414963
+
+
+ k=( 0.222222 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190538 0.069950 0.120442 0.160627 0.293815
+ 0.343155 0.366183 0.388870
+
+
+ k=( 0.111111 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192524 0.056711 0.136148 0.179342 0.303750
+ 0.338630 0.342818 0.425291
+
+
+ k=( 0.000000 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183308 0.033764 0.146475 0.158205 0.291892
+ 0.336170 0.363793 0.398014
+
+
+ k=( -0.111111 0.333333 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163525 0.012148 0.096724 0.151477 0.307621
+ 0.340979 0.378533 0.401416
+
+
+ k=( -0.222222 0.333333 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135475 -0.015393 0.062341 0.130388 0.317514
+ 0.352834 0.384151 0.457789
+
+
+ k=( -0.333333 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110837 -0.042924 0.057547 0.112982 0.299870
+ 0.367882 0.425662 0.447995
+
+
+ k=( 0.555556 0.333333 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124654 -0.025679 0.071768 0.106996 0.289837
+ 0.348725 0.384478 0.483080
+
+
+ k=( 0.444444 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164341 0.015434 0.100861 0.143312 0.309843
+ 0.332722 0.380353 0.408036
+
+
+ k=( 0.333333 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190659 0.071675 0.120171 0.158780 0.294302
+ 0.342570 0.365583 0.389200
+
+
+ k=( 0.222222 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207456 0.109357 0.162559 0.164315 0.285927
+ 0.334092 0.356952 0.384361
+
+
+ k=( 0.111111 0.222222 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213097 0.123805 0.156560 0.193645 0.312082
+ 0.318933 0.321866 0.399000
+
+
+ k=( 0.000000 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207222 0.103162 0.163583 0.170046 0.287202
+ 0.335035 0.357772 0.384134
+
+
+ k=( -0.111111 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190184 0.065645 0.120280 0.166232 0.292308
+ 0.343714 0.369133 0.388843
+
+
+ k=( -0.222222 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163645 0.012108 0.099590 0.148670 0.304609
+ 0.336847 0.382892 0.409575
+
+
+ k=( -0.333333 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135279 -0.033279 0.093603 0.134790 0.308053
+ 0.323021 0.405955 0.447795
+
+
+ k=( 0.555556 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135840 -0.031964 0.094409 0.132726 0.312952
+ 0.318483 0.406823 0.442854
+
+
+ k=( 0.444444 0.111111 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164094 -0.004657 0.128359 0.161826 0.290866
+ 0.335936 0.349020 0.473621
+
+
+ k=( 0.333333 0.111111 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192717 0.058621 0.135848 0.177478 0.302885
+ 0.339512 0.341355 0.425857
+
+
+ k=( 0.222222 0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213150 0.125776 0.156343 0.191246 0.312132
+ 0.320051 0.320758 0.398808
+
+
+ k=( 0.111111 0.111111 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222684 0.162995 0.191033 0.196226 0.293749
+ 0.311784 0.315371 0.365316
+
+
+ k=( 0.000000 0.111111 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220647 0.163577 0.176761 0.187264 0.283109
+ 0.331963 0.335725 0.356947
+
+
+ k=( -0.111111 0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207152 0.101569 0.159982 0.176470 0.285395
+ 0.330992 0.362783 0.386983
+
+
+ k=( -0.222222 0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183293 0.033440 0.148897 0.157035 0.288995
+ 0.328882 0.371070 0.405582
+
+
+ k=( -0.333333 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153673 -0.023237 0.140149 0.145904 0.283969
+ 0.326670 0.361999 0.457095
+
+
+ k=( 0.555556 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140535 -0.042905 0.130210 0.150430 0.283956
+ 0.328007 0.353076 0.504344
+
+
+ k=( 0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153920 -0.022244 0.131002 0.154288 0.286264
+ 0.331695 0.353685 0.451364
+
+
+ k=( 0.333333 0.000000 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183537 0.035342 0.145587 0.157767 0.290886
+ 0.335100 0.363611 0.399129
+
+
+ k=( 0.222222 0.000000 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207280 0.104601 0.162303 0.169819 0.286859
+ 0.334656 0.357645 0.384141
+
+
+ k=( 0.111111 0.000000 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220645 0.162490 0.178784 0.186434 0.283068
+ 0.332584 0.334987 0.356888
+
+
+ k=( 0.000000 0.000000 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222551 0.152073 0.194847 0.205397 0.299404
+ 0.308613 0.314664 0.362755
+
+
+ k=( -0.111111 0.000000 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212880 0.117065 0.156861 0.202952 0.309998
+ 0.317426 0.325257 0.399502
+
+
+ k=( -0.222222 0.000000 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192301 0.055435 0.131287 0.188138 0.303768
+ 0.329556 0.347911 0.427258
+
+
+ k=( -0.333333 0.000000 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163563 -0.006151 0.121909 0.171490 0.292382
+ 0.335051 0.345054 0.474844
+
+
+ k=( -0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140251 -0.043219 0.122420 0.159331 0.286068
+ 0.331801 0.344748 0.503679
+
+
+ k=( 0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135163 -0.032796 0.087321 0.141263 0.308397
+ 0.328378 0.397786 0.442426
+
+
+ k=( 0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163726 0.013297 0.095722 0.151699 0.306275
+ 0.341232 0.379627 0.400137
+
+
+ k=( 0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190179 0.065519 0.120390 0.166310 0.292347
+ 0.343768 0.368943 0.388644
+
+
+ k=( 0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207089 0.099978 0.161277 0.176985 0.285788
+ 0.331220 0.362818 0.386721
+
+
+ k=( 0.000000 -0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212824 0.115324 0.157466 0.204799 0.310055
+ 0.316443 0.326205 0.399525
+
+
+ k=( -0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207027 0.098482 0.162649 0.177280 0.286204
+ 0.331526 0.362826 0.386492
+
+
+ k=( -0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190052 0.063844 0.121006 0.167761 0.292036
+ 0.343910 0.369781 0.388486
+
+
+ k=( -0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163539 0.012325 0.095851 0.152730 0.305216
+ 0.342108 0.380197 0.400434
+
+
+ k=( -0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135010 -0.033171 0.087299 0.141636 0.307707
+ 0.329003 0.397654 0.443481
+
+
+ k=( -0.444444 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110215 -0.043593 0.055035 0.115994 0.299269
+ 0.372170 0.428160 0.444184
+
+
+ k=( -0.333333 0.222222 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135455 -0.015480 0.062405 0.130419 0.317380
+ 0.353226 0.383847 0.457520
+
+
+ k=( -0.222222 0.222222 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163424 0.010862 0.100688 0.148522 0.305908
+ 0.336650 0.381801 0.410628
+
+
+ k=( -0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183054 0.031810 0.149800 0.157595 0.290040
+ 0.329433 0.371613 0.404440
+
+
+ k=( 0.000000 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192102 0.053495 0.132021 0.189594 0.304755
+ 0.329219 0.348818 0.426846
+
+
+ k=( 0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189928 0.062332 0.121440 0.169203 0.291702
+ 0.343860 0.370838 0.388566
+
+
+ k=( 0.222222 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176604 0.042167 0.129303 0.132093 0.259076
+ 0.321956 0.408197 0.422721
+
+
+ k=( -0.333333 -0.222222 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153076 0.008973 0.095233 0.122648 0.272424
+ 0.310229 0.406675 0.466093
+
+
+ k=( -0.444444 -0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123287 -0.028681 0.068471 0.112873 0.288353
+ 0.348807 0.390904 0.477040
+
+
+ k=( 0.555556 0.333333 -0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084880 -0.065505 0.058179 0.096862 0.281635
+ 0.339082 0.448096 0.458487
+
+
+ k=( -0.333333 0.333333 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109963 -0.044749 0.058555 0.112935 0.299741
+ 0.369494 0.424132 0.448280
+
+
+ k=( -0.222222 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134430 -0.035422 0.094931 0.134666 0.309496
+ 0.322790 0.407252 0.446450
+
+
+ k=( -0.111111 0.333333 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152967 -0.025275 0.139960 0.147397 0.284959
+ 0.327547 0.362488 0.455916
+
+
+ k=( 0.000000 0.333333 -0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163015 -0.008179 0.122420 0.172588 0.293285
+ 0.336249 0.345126 0.474881
+
+
+ k=( 0.111111 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163145 0.010234 0.096918 0.153579 0.305477
+ 0.342680 0.379673 0.402086
+
+
+ k=( 0.222222 0.333333 -0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152850 0.007838 0.095495 0.123567 0.272081
+ 0.310209 0.407944 0.466201
+
+
+ k=( 0.333333 0.333333 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132475 -0.018217 0.096542 0.112137 0.241322
+ 0.282290 0.481735 0.486956
+
+
+ k=( 0.444444 0.333333 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103905 -0.048994 0.084494 0.093828 0.266425
+ 0.279049 0.470734 0.536280
+
+
+ k=( 0.444444 0.555556 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105474 -0.046201 0.085104 0.091618 0.267608
+ 0.278354 0.466346 0.535785
+
+
+ k=( 0.333333 0.555556 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123954 -0.027655 0.072988 0.107177 0.289631
+ 0.348997 0.385295 0.484149
+
+
+ k=( 0.222222 0.555556 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134868 -0.034429 0.095587 0.133071 0.313379
+ 0.319206 0.408009 0.442586
+
+
+ k=( 0.111111 0.555556 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139371 -0.045422 0.130208 0.151791 0.284869
+ 0.328972 0.353441 0.505317
+
+
+ k=( 0.000000 0.444444 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139081 -0.045742 0.122862 0.160195 0.286992
+ 0.333682 0.344232 0.504561
+
+
+ k=( 0.111111 0.444444 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134026 -0.035638 0.088490 0.141900 0.308331
+ 0.329566 0.398835 0.443288
+
+
+ k=( 0.222222 0.444444 -0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122575 -0.030590 0.069571 0.113063 0.288208
+ 0.349088 0.391632 0.478199
+
+
+ k=( 0.333333 0.444444 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103504 -0.049690 0.084495 0.094206 0.266139
+ 0.279235 0.471804 0.536222
+
+
+ k=( 0.444444 0.444444 -0.111111): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082576 -0.073238 0.084195 0.105421 0.236024
+ 0.268058 0.540735 0.551822
+
+
+ k=( 0.444444 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108811 -0.046953 0.104085 0.106164 0.228714
+ 0.243582 0.544760 0.544922
+
+
+ k=( 0.333333 0.444444 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132949 -0.016432 0.092452 0.114499 0.243349
+ 0.280855 0.478920 0.485051
+
+
+ k=( 0.222222 0.444444 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147834 -0.008180 0.096196 0.131337 0.267955
+ 0.358389 0.396533 0.413803
+
+
+ k=( 0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153118 -0.024694 0.134005 0.152936 0.286286
+ 0.330061 0.358104 0.452365
+
+
+ k=( 0.000000 0.444444 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149636 -0.040270 0.158548 0.169602 0.261338
+ 0.324298 0.337392 0.491002
+
+
+ k=( -0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139196 -0.045612 0.125175 0.157520 0.286062
+ 0.330572 0.349195 0.504764
+
+
+ k=( 0.222222 0.555556 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123754 -0.042612 0.077516 0.136862 0.273348
+ 0.388057 0.399761 0.429887
+
+
+ k=( 0.333333 0.555556 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103731 -0.049622 0.060126 0.118356 0.250897
+ 0.338497 0.468006 0.474283
+
+
+ k=( 0.555556 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079707 -0.076170 0.082127 0.107525 0.238142
+ 0.266012 0.539618 0.551498
+
+
+ k=( 0.444444 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133251 -0.015394 0.091473 0.114557 0.243553
+ 0.280892 0.477959 0.483860
+
+
+ k=( 0.333333 0.333333 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159763 0.022047 0.117957 0.120293 0.233696
+ 0.280191 0.469387 0.469711
+
+
+ k=( 0.222222 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176884 0.045093 0.122741 0.135240 0.260543
+ 0.321852 0.405856 0.420129
+
+
+ k=( 0.111111 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183200 0.032890 0.148150 0.157764 0.291171
+ 0.332786 0.367583 0.400500
+
+
+ k=( 0.000000 0.333333 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178492 0.010371 0.165020 0.176112 0.268754
+ 0.329258 0.341963 0.491053
+
+
+ k=( -0.111111 0.333333 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163237 -0.007526 0.124298 0.169449 0.292537
+ 0.336007 0.347386 0.472820
+
+
+ k=( -0.222222 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138909 -0.021608 0.071192 0.150741 0.287038
+ 0.383657 0.389294 0.465445
+
+
+ k=( -0.333333 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110247 -0.042467 0.046973 0.131318 0.265263
+ 0.417050 0.440397 0.461407
+
+
+ k=( 0.555556 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104602 -0.047998 0.059255 0.118421 0.250973
+ 0.338477 0.466573 0.473703
+
+
+ k=( 0.444444 0.222222 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148365 -0.005998 0.094201 0.131532 0.268073
+ 0.358455 0.395997 0.411946
+
+
+ k=( 0.333333 0.222222 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177052 0.046863 0.120729 0.135302 0.260759
+ 0.322201 0.405010 0.418650
+
+
+ k=( 0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197514 0.093823 0.144641 0.147719 0.254482
+ 0.336022 0.397380 0.397607
+
+
+ k=( 0.111111 0.222222 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207165 0.101583 0.163557 0.172294 0.286732
+ 0.333155 0.359928 0.385068
+
+
+ k=( 0.000000 0.222222 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205377 0.079451 0.177335 0.188797 0.282515
+ 0.326951 0.337397 0.435840
+
+
+ k=( -0.111111 0.222222 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192275 0.054911 0.133023 0.186056 0.304041
+ 0.332471 0.347134 0.425966
+
+
+ k=( -0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168886 0.023848 0.085018 0.169954 0.305409
+ 0.362896 0.375768 0.418153
+
+
+ k=( -0.333333 0.222222 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139324 -0.020177 0.070088 0.150920 0.287076
+ 0.382231 0.388168 0.466730
+
+
+ k=( 0.555556 0.222222 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124846 -0.040113 0.075910 0.137088 0.273441
+ 0.386684 0.397892 0.430942
+
+
+ k=( 0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153865 -0.022466 0.132202 0.153303 0.285776
+ 0.330090 0.355980 0.452443
+
+
+ k=( 0.333333 0.111111 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183484 0.034899 0.146450 0.157521 0.290522
+ 0.333384 0.365559 0.400359
+
+
+ k=( 0.222222 0.111111 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207252 0.103778 0.162515 0.170733 0.286627
+ 0.333671 0.358784 0.384644
+
+
+ k=( 0.111111 0.111111 0.000000): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220645 0.161928 0.180116 0.185729 0.283044
+ 0.333357 0.334143 0.356853
+
+
+ k=( 0.000000 0.111111 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222578 0.154112 0.192584 0.205309 0.297998
+ 0.308243 0.316002 0.363265
+
+
+ k=( -0.111111 0.111111 0.000000): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212935 0.118959 0.156049 0.201202 0.309630
+ 0.318889 0.324116 0.399460
+
+
+ k=( -0.222222 0.111111 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192387 0.056162 0.131758 0.186388 0.303394
+ 0.331112 0.347160 0.426794
+
+
+ k=( -0.333333 0.111111 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163673 -0.005822 0.122831 0.169937 0.291997
+ 0.334878 0.346244 0.473820
+
+
+ k=( -0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140307 -0.043155 0.123553 0.158017 0.285594
+ 0.330264 0.347224 0.503743
+
+
+ k=( -0.444444 0.000000 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150595 -0.037986 0.157588 0.169434 0.260580
+ 0.323069 0.336767 0.490123
+
+
+ k=( -0.333333 0.000000 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178866 0.012149 0.163959 0.175861 0.267931
+ 0.328054 0.341367 0.491123
+
+
+ k=( -0.222222 0.000000 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205502 0.081188 0.176028 0.188365 0.281542
+ 0.326170 0.337250 0.436589
+
+
+ k=( -0.111111 0.000000 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222604 0.156268 0.190780 0.204597 0.296719
+ 0.308458 0.316681 0.363765
+
+
+ k=( 0.000000 0.000000 0.000000): 259 3-d basis functions
+ the 8 eigenvalues are:
+ -0.228429 0.198311 0.203902 0.215994 0.293994
+ 0.300756 0.304268 0.321011
+
+
+ fermi energy and band-weighting factors:
+
+FERMIE:
+ first approx. to ef (T=0) : 0.215994 htr (energy of the highest occ. eigenvalue)
+ number of occ. states (T=0) : 1460
+ first approx. to seigv (T=0) : 0.176446 htr
+ sum of weights of occ. states : 4.000000
+ sum of semicore eigenvalues : 0.000000 htr
+ sum of semicore charge : 0.000000 e
+
+
+
+FERHIS: Fermi-Energy by histogram:
+
+ bandgap : 0.012007 htr
+ charge neutrality (T=0) : 0.000000 (zero if the highest occ. eigenvalue is "entirely" occupied)
+
+ EF_NEWTON: Adjust Fermi-Energy by Newton-Method.
+
+ Number of iterations needed : 4
+ The error in the weight is : 0.81927E-14
+ The error in ef is : -0.58847E-12 htr
+
+
+ --> new fermi energy : 0.221269 htr
+ valence charge : 8.000000 e
+ actual charge blw ef-8kt : 7.997257 e
+ actual charge blw ef+8kt : 8.000000 e
+ number of occ. states : 1463
+ sum of the valence weights : 4.000000
+ entropy : 0.000200 *kb htr/K = 0.00000 htr/K
+
+ sum of val. single particle energies: 0.1764462881 htr
+
+
+
+ valence density: spin= 1
+
+ l-like charge
+ atom s p d f total
+ --> 1 0.89050 1.17094 0.08212 0.00603 2.15119
+ --> 2 0.89050 1.17094 0.08212 0.00603 2.15119
+ Energy Parameters for spin: 1
+ Max. mismatch of energy parameters: 0.000000
+
+ energy parameters for window 1
+ atom s p d f
+ --> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+ --> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+
+ total charge for spin 1= 8.000000
+ interst. charge = 3.697628
+ mt charge= 2.151186 2.151186
+
+ total charge = 8.000000
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7107 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0872 4.
+ atom type 1 (spin 1)
+ kinetic energy= 0.285372365508E+03 sum of the eigenvalues= -0.158399794946E+03
+ 0.00178912 electrons lost from core.
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7107 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0872 4.
+ atom type 2 (spin 1)
+ kinetic energy= 0.285372365529E+03 sum of the eigenvalues= -0.158399795027E+03
+ 0.00178912 electrons lost from core.
+
+ alpha= 1.39394 acoff= 0.09674
+
+ alpha= 1.39394 acoff= 0.09674
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+
+ t o t a l e n e r g y
+
+ sum of eigenvalues = -316.6231436849
+
+ density-coulomb potential int -844.4026099270
+
+ density-effective potential i -898.3127840279
+
+ charge density-ex.-corr.energ -41.7445141073
+
+ FORCES: EQUATION A3 FOR ATOM TYPE 1
+ FX_A3= -0.013532 0.000000 FY_A3= -0.008921 0.000000 FZ_A3= -0.004206 0.000000
+ FORCES: EQUATION A3 FOR ATOM TYPE 2
+ FX_A3= 0.013532 0.000000 FY_A3= 0.008921 0.000000 FZ_A3= 0.004207 0.000000
+
+ el.-nucl. inter. diff. m.t. 342.2718672489
+
+ Madelung term for atom type: -6.6358155905
+
+ el.-nucl. inter. diff. m.t. 342.2718671457
+
+ Madelung term for atom type: -6.6358156278
+
+
+ ----> total energy= -580.0715443406 htr
+
+ ***** TOTAL FORCES ON ATOMS *****
+
+ TOTAL FORCE FOR ATOM TYPE= 1 X= 1.292 Y= 1.292 Z= 1.292
+ FX_TOT=-0.013532 FY_TOT=-0.008921 FZ_TOT=-0.004206
+ TOTAL FORCE FOR ATOM TYPE= 2 X= -1.369 Y= -1.344 Z= -1.318
+ FX_TOT= 0.013532 FY_TOT= 0.008921 FZ_TOT= 0.004207
+eps_force= 0.00001max= 0.00000
+
+
+ ---->(tkb*entropy) TS= 0.0000001998 htr
+
+
+ ----> free energy= -580.0715445404 htr
+
+
+ extrapolation for T->0
+ ----> total electron energy= -580.0715444405 htr
+ wrtdop title:alpha Si ordered*
+ wrtdop title:alpha Si ordered*
+ <vi|w|Fm> for it 2 0.000058
+ <vi|w|Fm> for it 3 -0.000083
+ <vi|w|Fm> for it 4 -0.000014
+ <vi|w|Fm> for it 5 -0.000419
+ <vi|w|Fm> for it 6 0.000388
+ <vi|w|Fm> for it 7 -0.000330
+ <vi|w|Fm> for it 8 0.002111
+ <vi|w|Fm> for it 9 0.004838
+ <vi|w|Fm> for it10 -0.401532
+ <vi|w|Fm> for it11 0.253312
+ <vi|w|Fm> for it12 13.209306
+
+----> distance of charge densities for spin 1 it= 13: 0.000004 me/bohr**3
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701106
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701106
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+ ******* it= 13 is completed********
+
+
+
+ it= 14
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701106
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701106
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+ p o t e n t i a l g e n e r a t o r
+
+
+ multipole moments for atom type= 1
+
+ l m original plane wave
+ 0 0 -0.52203E+00 0.00000E+00 0.77848E+00 -0.20171E-14
+ 1 0 0.16734E-02 0.00000E+00 0.14127E-02 -0.97501E-15
+ 1 1 -0.49363E-02 0.31538E-02 -0.40563E-02 0.25988E-02
+ 1 -1 0.49363E-02 0.31538E-02 0.40563E-02 0.25988E-02
+ 1 1 -0.49363E-02 0.31538E-02 -0.40563E-02 0.25988E-02
+ 1 -1 0.49363E-02 0.31538E-02 0.40563E-02 0.25988E-02
+ 2 0 0.52203E-03 0.00000E+00 0.49875E-03 0.21225E-16
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29032E-03 0.58685E-02 -0.27746E-03 0.56344E-02
+ 2 -2 -0.29032E-03 -0.58685E-02 -0.27746E-03 -0.56344E-02
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29032E-03 0.58685E-02 -0.27746E-03 0.56344E-02
+ 2 -2 -0.29032E-03 -0.58685E-02 -0.27746E-03 -0.56344E-02
+ 3 0 -0.84953E-02 0.00000E+00 -0.82483E-02 -0.11927E-14
+ 3 1 -0.10736E-01 0.72030E-02 -0.10356E-01 0.69546E-02
+ 3 -1 0.10736E-01 0.72030E-02 0.10356E-01 0.69546E-02
+ 3 2 -0.55444E-05 0.46967E+00 -0.47340E-05 0.46256E+00
+ 3 -2 -0.55444E-05 -0.46967E+00 -0.47340E-05 -0.46256E+00
+ 3 3 0.13842E-01 0.92682E-02 0.13355E-01 0.89520E-02
+ 3 -3 -0.13842E-01 0.92682E-02 -0.13355E-01 0.89520E-02
+ 3 1 -0.10736E-01 0.72030E-02 -0.10356E-01 0.69546E-02
+ 3 -1 0.10736E-01 0.72030E-02 0.10356E-01 0.69546E-02
+ 3 2 -0.55444E-05 0.46967E+00 -0.47340E-05 0.46256E+00
+ 3 -2 -0.55444E-05 -0.46967E+00 -0.47340E-05 -0.46256E+00
+ 3 3 0.13842E-01 0.92682E-02 0.13355E-01 0.89520E-02
+ 3 -3 -0.13842E-01 0.92682E-02 -0.13355E-01 0.89520E-02
+ 4 0 -0.27309E+00 0.00000E+00 -0.26912E+00 0.11450E-14
+ 4 1 0.34670E-03 -0.37978E-03 0.41295E-03 -0.48739E-03
+ 4 -1 -0.34670E-03 -0.37978E-03 -0.41295E-03 -0.48739E-03
+ 4 2 -0.31491E-03 -0.10924E-02 -0.30581E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10924E-02 -0.30581E-03 0.11522E-02
+ 4 3 0.83823E-03 0.95990E-03 0.10181E-02 0.12472E-02
+ 4 -3 -0.83823E-03 0.95990E-03 -0.10181E-02 0.12472E-02
+ 4 4 -0.16268E+00 -0.84935E-05 -0.16032E+00 -0.79850E-05
+ 4 -4 -0.16268E+00 0.84935E-05 -0.16032E+00 0.79850E-05
+ 4 1 0.34670E-03 -0.37978E-03 0.41295E-03 -0.48739E-03
+ 4 -1 -0.34670E-03 -0.37978E-03 -0.41295E-03 -0.48739E-03
+ 4 2 -0.31491E-03 -0.10924E-02 -0.30581E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10924E-02 -0.30581E-03 0.11522E-02
+ 4 3 0.83823E-03 0.95990E-03 0.10181E-02 0.12472E-02
+ 4 -3 -0.83823E-03 0.95990E-03 -0.10181E-02 0.12472E-02
+ 4 4 -0.16268E+00 -0.84935E-05 -0.16032E+00 -0.79850E-05
+ 4 -4 -0.16268E+00 0.84935E-05 -0.16032E+00 0.79850E-05
+ 5 0 0.53228E-02 0.00000E+00 0.52640E-02 -0.75655E-15
+ 5 1 0.43744E-02 -0.27155E-02 0.42149E-02 -0.26121E-02
+ 5 -1 -0.43744E-02 -0.27155E-02 -0.42149E-02 -0.26121E-02
+ 5 2 0.77404E-05 0.61510E-03 0.76072E-05 0.60126E-03
+ 5 -2 0.77404E-05 -0.61510E-03 0.76072E-05 -0.60126E-03
+ 5 3 0.17820E-01 0.11793E-01 0.17488E-01 0.11572E-01
+ 5 -3 -0.17820E-01 0.11793E-01 -0.17488E-01 0.11572E-01
+ 5 4 -0.46735E-02 -0.48302E-03 -0.45591E-02 -0.47202E-03
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+ 8 3 -0.88123E-03 -0.12358E-02 -0.11223E-02 -0.16031E-02
+ 8 -3 0.88123E-03 -0.12358E-02 0.11223E-02 -0.16031E-02
+ 8 4 0.19352E-01 0.87882E-05 0.20944E-01 0.88495E-05
+ 8 -4 0.19352E-01 -0.87882E-05 0.20944E-01 -0.88495E-05
+ 8 5 -0.56801E-02 0.85179E-02 -0.61404E-02 0.92027E-02
+ 8 -5 0.56801E-02 0.85179E-02 0.61404E-02 0.92027E-02
+ 8 6 0.32691E-03 -0.14344E-02 0.33123E-03 -0.14900E-02
+ 8 -6 0.32691E-03 0.14344E-02 0.33123E-03 0.14900E-02
+ 8 7 -0.33965E-02 -0.50330E-02 -0.38739E-02 -0.57548E-02
+ 8 -7 0.33965E-02 -0.50330E-02 0.38739E-02 -0.57548E-02
+ 8 8 0.29792E-01 -0.14592E-05 0.32206E-01 -0.21945E-05
+ 8 -8 0.29792E-01 0.14592E-05 0.32206E-01 0.21945E-05
+ 8 1 0.59090E-03 -0.93639E-03 0.52884E-03 -0.83565E-03
+ 8 -1 -0.59090E-03 -0.93639E-03 -0.52884E-03 -0.83565E-03
+ 8 2 0.10447E-03 0.31325E-02 0.11473E-03 0.34716E-02
+ 8 -2 0.10447E-03 -0.31325E-02 0.11473E-03 -0.34716E-02
+ 8 3 -0.88123E-03 -0.12358E-02 -0.11223E-02 -0.16031E-02
+ 8 -3 0.88123E-03 -0.12358E-02 0.11223E-02 -0.16031E-02
+ 8 4 0.19352E-01 0.87882E-05 0.20944E-01 0.88495E-05
+ 8 -4 0.19352E-01 -0.87882E-05 0.20944E-01 -0.88495E-05
+ 8 5 -0.56801E-02 0.85179E-02 -0.61404E-02 0.92027E-02
+ 8 -5 0.56801E-02 0.85179E-02 0.61404E-02 0.92027E-02
+ 8 6 0.32691E-03 -0.14344E-02 0.33123E-03 -0.14900E-02
+ 8 -6 0.32691E-03 0.14344E-02 0.33123E-03 0.14900E-02
+ 8 7 -0.33965E-02 -0.50330E-02 -0.38739E-02 -0.57548E-02
+ 8 -7 0.33965E-02 -0.50330E-02 0.38739E-02 -0.57548E-02
+ 8 8 0.29792E-01 -0.14592E-05 0.32206E-01 -0.21945E-05
+ 8 -8 0.29792E-01 0.14592E-05 0.32206E-01 0.21945E-05
+
+ integral of pseudo charge density inside the slab= 0.000000 0.000000
+
+ coulomb potential in the interstitial region:
+
+ density-coulomb potential integrals
+
+
+ interstitial : 0.7807212003
+
+ muffin tin spheres : -845.1833323211
+
+ total density-coulomb potenti -844.4026111208
+ wrtdop title:alpha Si ordered*
+
+ interstitial potential average (vbar) = -0.027906
+
+ 999idsprs in starting of nmtxad= 0
+
+ density-effective potential integrals for spin 1
+
+
+ interstitial : -0.4749448091
+
+ muffin tin spheres : -897.8378403090
+
+ total density-effective poten -898.3127851181
+
+ charge density-energy density integrals
+
+
+ interstitial : -0.9795633918
+
+ muffin tin spheres : -40.7649506364
+
+ total charge density-energy d -41.7445140282
+ vgen: pottot deleted
+ wrtdop title:alpha Si ordered*
+ IT= 14 ISEC1= 99 standard diagonalization
+ Atom 1 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 1 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 1 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 1 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+ Atom 2 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 2 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 2 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 2 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+
+
+ wavefunction parameters for atom type 1:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13409 4.7800588E-01 -2.4465367E-01 2 -3.1232930E-01 -7.4530269E-01 2 1.0766710E-01 4.3267158E-01
+ 1 0.04999 -5.5348712E-01 9.9418249E-02 1 2.6599578E-01 7.3396795E-01 2 7.9521945E-02 4.3268664E-01
+ 2 0.24387 6.4439219E-01 1.6344255E-01 0 -2.3289853E-01 -7.3053287E-01 1 6.5178940E-02 4.3268414E-01
+ 3 0.41164 8.3800006E-01 7.5544845E-01 0 -1.2158489E-01 -6.2593055E-01 1 1.3122242E-02 4.3267873E-01
+ 4 0.41164 9.7736354E-01 1.4626809E+00 0 -8.2132586E-02 -5.6560526E-01 1 4.9166924E-03 4.3266820E-01
+ 5 0.41164 1.0889890E+00 2.2153832E+00 0 -6.1660944E-02 -5.2273998E-01 1 2.3795468E-03 4.3265549E-01
+ 6 0.41164 1.1859741E+00 3.0206232E+00 0 -4.8925250E-02 -4.8940792E-01 1 1.3189789E-03 4.3264038E-01
+ 7 0.41164 1.2734321E+00 3.8786657E+00 0 -4.0219931E-02 -4.6223314E-01 1 7.9808738E-04 4.3262283E-01
+ 8 0.41164 1.3539864E+00 4.7881050E+00 0 -3.3904804E-02 -4.3940067E-01 1 5.1413446E-04 4.3260278E-01
+
+
+ wavefunction parameters for atom type 2:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13409 4.7800587E-01 -2.4465368E-01 2 -3.1232930E-01 -7.4530269E-01 2 1.0766710E-01 4.3267158E-01
+ 1 0.04999 -5.5348711E-01 9.9418259E-02 1 2.6599578E-01 7.3396795E-01 2 7.9521946E-02 4.3268664E-01
+ 2 0.24387 6.4439218E-01 1.6344254E-01 0 -2.3289854E-01 -7.3053287E-01 1 6.5178941E-02 4.3268414E-01
+ 3 0.41164 8.3800006E-01 7.5544844E-01 0 -1.2158489E-01 -6.2593055E-01 1 1.3122243E-02 4.3267873E-01
+ 4 0.41164 9.7736354E-01 1.4626809E+00 0 -8.2132587E-02 -5.6560527E-01 1 4.9166924E-03 4.3266820E-01
+ 5 0.41164 1.0889890E+00 2.2153832E+00 0 -6.1660944E-02 -5.2273998E-01 1 2.3795468E-03 4.3265549E-01
+ 6 0.41164 1.1859741E+00 3.0206232E+00 0 -4.8925250E-02 -4.8940792E-01 1 1.3189789E-03 4.3264038E-01
+ 7 0.41164 1.2734321E+00 3.8786657E+00 0 -4.0219931E-02 -4.6223314E-01 1 7.9808738E-04 4.3262283E-01
+ 8 0.41164 1.3539864E+00 4.7881049E+00 0 -3.3904804E-02 -4.3940067E-01 1 5.1413446E-04 4.3260278E-01
+
+
+ k=( 0.444444 0.444444 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153280 -0.031293 0.159306 0.163882 0.258587
+ 0.324573 0.329870 0.487745
+
+
+ k=( 0.333333 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155807 -0.016636 0.134401 0.147133 0.282764
+ 0.327031 0.355424 0.456842
+
+
+ k=( 0.222222 0.444444 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149604 -0.001541 0.095572 0.126844 0.263607
+ 0.363102 0.395648 0.410692
+
+
+ k=( 0.111111 0.444444 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133882 -0.013596 0.094256 0.110453 0.240047
+ 0.284585 0.479228 0.481202
+
+
+ k=( 0.000000 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109044 -0.046474 0.102274 0.107596 0.228001
+ 0.244450 0.544473 0.545265
+
+
+ k=( -0.111111 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085594 -0.069896 0.085730 0.103582 0.233510
+ 0.270559 0.542643 0.551618
+
+
+ k=( 0.222222 0.555556 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107770 -0.042866 0.061525 0.114177 0.246329
+ 0.342994 0.468496 0.471697
+
+
+ k=( 0.333333 0.555556 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128235 -0.032822 0.076669 0.132190 0.268738
+ 0.386840 0.397743 0.434831
+
+
+ k=( 0.555556 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143573 -0.035778 0.125162 0.151858 0.282834
+ 0.327785 0.346526 0.501226
+
+
+ k=( 0.444444 0.333333 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155848 -0.016444 0.132471 0.148931 0.283239
+ 0.328016 0.353719 0.455743
+
+
+ k=( 0.333333 0.333333 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165140 -0.000120 0.121288 0.166961 0.290187
+ 0.336918 0.339240 0.476509
+
+
+ k=( 0.222222 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164629 0.017667 0.096393 0.146835 0.304000
+ 0.336244 0.384323 0.403148
+
+
+ k=( 0.111111 0.333333 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153777 0.012629 0.094953 0.119002 0.273270
+ 0.310800 0.402721 0.466475
+
+
+ k=( 0.000000 0.333333 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132897 -0.016358 0.090604 0.115990 0.245257
+ 0.279235 0.479960 0.483708
+
+
+ k=( -0.111111 0.333333 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104154 -0.048509 0.083709 0.094294 0.265639
+ 0.279963 0.470633 0.535967
+
+
+ k=( -0.222222 0.333333 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.090022 -0.059316 0.061330 0.092609 0.277041
+ 0.343700 0.449012 0.458083
+
+
+ k=( 0.666667 0.333333 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114369 -0.035890 0.057317 0.109589 0.294950
+ 0.369553 0.431858 0.447727
+
+
+ k=( 0.555556 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138135 -0.025713 0.090673 0.132751 0.308919
+ 0.319094 0.402803 0.446686
+
+
+ k=( 0.444444 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149664 -0.001050 0.093756 0.128137 0.264890
+ 0.361787 0.395654 0.409422
+
+
+ k=( 0.333333 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164637 0.017879 0.095589 0.147519 0.304347
+ 0.337081 0.383680 0.401195
+
+
+ k=( 0.222222 0.222222 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169430 0.026843 0.085213 0.166317 0.303689
+ 0.364729 0.374785 0.419056
+
+
+ k=( 0.111111 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163615 0.011823 0.100896 0.146666 0.310878
+ 0.335967 0.378024 0.407317
+
+
+ k=( 0.000000 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147500 -0.009116 0.094899 0.132985 0.270626
+ 0.356049 0.397572 0.412258
+
+
+ k=( -0.111111 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122437 -0.030788 0.069179 0.113230 0.291024
+ 0.346659 0.390282 0.479096
+
+
+ k=( -0.222222 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093423 -0.055017 0.059246 0.085568 0.343711
+ 0.355316 0.374634 0.436209
+
+
+ k=( 0.666667 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097547 -0.048784 0.061523 0.080911 0.346072
+ 0.350041 0.373358 0.440554
+
+
+ k=( 0.555556 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125938 -0.022156 0.070718 0.105886 0.286354
+ 0.351668 0.385263 0.480628
+
+
+ k=( 0.444444 0.111111 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133913 -0.013404 0.092962 0.111508 0.241158
+ 0.283572 0.478323 0.480871
+
+
+ k=( 0.333333 0.111111 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153753 0.012445 0.095195 0.118980 0.273444
+ 0.310524 0.402767 0.466291
+
+
+ k=( 0.222222 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163587 0.011512 0.101809 0.146042 0.310476
+ 0.335206 0.378640 0.409064
+
+
+ k=( 0.111111 0.111111 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163011 -0.008656 0.128772 0.164607 0.292702
+ 0.338562 0.348910 0.472761
+
+
+ k=( 0.000000 0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152470 -0.026481 0.133392 0.154507 0.287827
+ 0.333143 0.355790 0.449996
+
+
+ k=( -0.111111 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133329 -0.037373 0.089779 0.141346 0.310583
+ 0.328710 0.400404 0.440718
+
+
+ k=( -0.222222 0.111111 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108135 -0.047597 0.056391 0.116496 0.300711
+ 0.373507 0.424562 0.444467
+
+
+ k=( 0.666667 0.111111 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083651 -0.066855 0.057418 0.097685 0.282996
+ 0.337841 0.447238 0.458981
+
+
+ k=( 0.555556 0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105951 -0.045297 0.084656 0.091510 0.267532
+ 0.278610 0.465143 0.535450
+
+
+ k=( 0.444444 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108899 -0.046773 0.103235 0.106873 0.228438
+ 0.243916 0.544599 0.545104
+
+
+ k=( 0.333333 0.000000 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132760 -0.016957 0.092067 0.115205 0.244238
+ 0.279979 0.479889 0.485021
+
+
+ k=( 0.222222 0.000000 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147393 -0.009745 0.096561 0.132041 0.269259
+ 0.357131 0.397360 0.413956
+
+
+ k=( 0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152410 -0.026706 0.134674 0.153442 0.287354
+ 0.331573 0.358003 0.451120
+
+
+ k=( 0.000000 0.000000 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148642 -0.042575 0.160062 0.169132 0.262150
+ 0.326410 0.337164 0.491927
+
+
+ k=( -0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137974 -0.048174 0.125660 0.158291 0.287067
+ 0.332373 0.348737 0.505690
+
+
+ k=( 0.222222 0.000000 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122505 -0.045135 0.077910 0.137676 0.274764
+ 0.388984 0.399608 0.428465
+
+
+ k=( 0.333333 0.000000 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102677 -0.051272 0.059867 0.119117 0.252256
+ 0.337270 0.468608 0.474212
+
+
+ k=( 0.555556 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.078474 -0.077363 0.081258 0.108248 0.239502
+ 0.264779 0.538562 0.551413
+
+
+ k=( 0.444444 -0.111111 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084109 -0.071571 0.084954 0.104556 0.234726
+ 0.269327 0.541743 0.551730
+
+
+ k=( 0.333333 -0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103600 -0.049506 0.084206 0.094377 0.265845
+ 0.279578 0.471764 0.536105
+
+
+ k=( 0.222222 -0.111111 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122129 -0.031676 0.069958 0.113224 0.289558
+ 0.347963 0.391349 0.479274
+
+
+ k=( 0.111111 -0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133163 -0.037753 0.089737 0.141735 0.309839
+ 0.329372 0.400208 0.441880
+
+
+ k=( 0.000000 -0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137915 -0.048240 0.124477 0.159654 0.287522
+ 0.333934 0.346263 0.505543
+
+
+ k=( 0.111111 0.111111 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138153 -0.047979 0.130465 0.152824 0.285868
+ 0.330286 0.353447 0.506323
+
+
+ k=( 0.222222 0.111111 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133849 -0.036787 0.095366 0.134739 0.313951
+ 0.321067 0.407414 0.441289
+
+
+ k=( 0.333333 0.111111 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123242 -0.029372 0.072701 0.108563 0.290730
+ 0.347842 0.386361 0.483788
+
+
+ k=( 0.444444 0.111111 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105166 -0.046751 0.084807 0.092220 0.266954
+ 0.278934 0.467494 0.535857
+
+
+ k=( 0.555556 0.222222 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107504 -0.043139 0.060397 0.115273 0.247610
+ 0.341744 0.466893 0.471877
+
+
+ k=( 0.333333 -0.222222 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088828 -0.060830 0.060608 0.093662 0.278259
+ 0.342444 0.448234 0.458743
+
+
+ k=( 0.222222 -0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092355 -0.056556 0.059054 0.086289 0.344310
+ 0.355083 0.375080 0.435353
+
+
+ k=( 0.111111 -0.222222 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107761 -0.048133 0.055891 0.117151 0.302189
+ 0.371762 0.424121 0.444565
+
+
+ k=( 0.000000 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122418 -0.045102 0.076694 0.138745 0.276222
+ 0.388455 0.397627 0.428199
+
+
+ k=( 0.111111 0.222222 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133844 -0.036652 0.093967 0.136106 0.313706
+ 0.322507 0.405715 0.440282
+
+
+ k=( 0.222222 0.222222 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139156 -0.021638 0.074186 0.147350 0.284874
+ 0.388294 0.391059 0.464109
+
+
+ k=( 0.333333 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136452 -0.012567 0.062918 0.127526 0.315591
+ 0.353309 0.384294 0.457796
+
+
+ k=( 0.444444 0.222222 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125404 -0.023438 0.069405 0.108331 0.285807
+ 0.351643 0.387931 0.477879
+
+
+ k=( 0.555556 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128116 -0.032855 0.075274 0.133560 0.270061
+ 0.385933 0.396245 0.434509
+
+
+ k=( 0.333333 0.666667 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114055 -0.036412 0.056700 0.110434 0.296334
+ 0.367917 0.431056 0.448197
+
+
+ k=( 0.222222 0.666667 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096830 -0.049910 0.060978 0.081911 0.344986
+ 0.351752 0.373606 0.439645
+
+
+ k=( 0.111111 0.666667 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082090 -0.068550 0.056669 0.098526 0.284299
+ 0.336622 0.447320 0.458708
+
+
+ k=( 0.000000 0.333333 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102599 -0.051145 0.058677 0.119961 0.253650
+ 0.336088 0.467520 0.473761
+
+
+ k=( 0.111111 0.333333 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123269 -0.029057 0.071175 0.109777 0.291967
+ 0.346539 0.386542 0.482353
+
+
+ k=( 0.222222 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136471 -0.012477 0.062848 0.127497 0.315710
+ 0.352931 0.384607 0.458046
+
+
+ k=( 0.333333 0.333333 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141151 -0.014450 0.068537 0.148211 0.285077
+ 0.382633 0.384140 0.470155
+
+
+ k=( 0.444444 0.333333 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137818 -0.026205 0.087742 0.136429 0.306868
+ 0.323337 0.398963 0.446858
+
+
+ k=( 0.444444 0.555556 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143519 -0.035838 0.123536 0.153718 0.283274
+ 0.328614 0.344756 0.501150
+
+
+ k=( 0.333333 0.555556 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138010 -0.026039 0.090513 0.133232 0.307766
+ 0.320180 0.402669 0.447782
+
+
+ k=( 0.222222 0.555556 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125739 -0.022825 0.071412 0.105803 0.284926
+ 0.353161 0.386201 0.480745
+
+
+ k=( 0.111111 0.555556 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105703 -0.045728 0.084051 0.092346 0.266685
+ 0.279404 0.466263 0.535482
+
+
+ k=( 0.000000 0.555556 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079463 -0.076274 0.080299 0.108986 0.240824
+ 0.263607 0.537596 0.551238
+
+
+ k=( 0.111111 0.444444 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105311 -0.046454 0.084192 0.092632 0.266418
+ 0.279550 0.467438 0.535665
+
+
+ k=( 0.222222 0.444444 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125473 -0.023463 0.070731 0.107041 0.284672
+ 0.353135 0.387540 0.479334
+
+
+ k=( 0.333333 0.444444 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137851 -0.026285 0.089041 0.135067 0.306831
+ 0.322233 0.400715 0.447878
+
+
+ k=( 0.444444 0.444444 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143466 -0.035899 0.122144 0.155322 0.283736
+ 0.329990 0.342428 0.501109
+
+
+ k=( 0.444444 0.444444 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155892 -0.016240 0.130911 0.150326 0.283725
+ 0.329357 0.351648 0.454679
+
+
+ k=( 0.333333 0.444444 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165242 0.000192 0.122443 0.165163 0.289830
+ 0.335665 0.341500 0.475885
+
+
+ k=( 0.222222 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164788 0.018348 0.097308 0.144991 0.304808
+ 0.334404 0.384424 0.404723
+
+
+ k=( 0.111111 0.444444 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154000 0.013880 0.094611 0.118036 0.273641
+ 0.310805 0.401369 0.466704
+
+
+ k=( 0.000000 0.444444 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133200 -0.015303 0.089611 0.116052 0.245471
+ 0.279251 0.479041 0.482459
+
+
+ k=( -0.111111 0.444444 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104551 -0.047804 0.083595 0.094014 0.265900
+ 0.279803 0.469520 0.535942
+
+
+ k=( -0.222222 0.444444 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.089973 -0.059387 0.061361 0.092607 0.277035
+ 0.343677 0.449398 0.457782
+
+
+ k=( 0.666667 0.444444 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114248 -0.036042 0.056784 0.110244 0.294847
+ 0.370480 0.432309 0.446762
+
+
+ k=( 0.555556 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138107 -0.025617 0.089279 0.134173 0.308806
+ 0.320382 0.400949 0.445762
+
+
+ k=( 0.444444 0.333333 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165343 0.000488 0.123798 0.163160 0.289509
+ 0.335413 0.342741 0.475631
+
+
+ k=( 0.333333 0.333333 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179955 0.017494 0.165430 0.170026 0.265770
+ 0.329473 0.334653 0.490746
+
+
+ k=( 0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184128 0.039434 0.149050 0.150888 0.287487
+ 0.330615 0.364860 0.405025
+
+
+ k=( 0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177346 0.049581 0.122922 0.130338 0.258633
+ 0.324892 0.404632 0.417088
+
+
+ k=( 0.000000 0.333333 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159802 0.022411 0.115980 0.121805 0.233467
+ 0.280593 0.469580 0.469776
+
+
+ k=( -0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133000 -0.016614 0.097150 0.110278 0.239474
+ 0.284374 0.480995 0.485834
+
+
+ k=( -0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105505 -0.047359 0.064120 0.113990 0.246102
+ 0.342963 0.472600 0.473835
+
+
+ k=( 0.666667 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113788 -0.036122 0.048697 0.126521 0.260438
+ 0.422336 0.445171 0.458716
+
+
+ k=( 0.555556 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141791 -0.012877 0.070034 0.145328 0.282338
+ 0.384274 0.386877 0.469621
+
+
+ k=( 0.444444 0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164954 0.019223 0.097526 0.143721 0.306107
+ 0.333273 0.383823 0.404408
+
+
+ k=( 0.333333 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184173 0.039813 0.147100 0.152355 0.287879
+ 0.331819 0.363324 0.403749
+
+
+ k=( 0.222222 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192884 0.061210 0.130109 0.182530 0.301669
+ 0.331814 0.343424 0.428950
+
+
+ k=( 0.111111 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190425 0.068445 0.120694 0.162155 0.293323
+ 0.343531 0.367199 0.388893
+
+
+ k=( 0.000000 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176847 0.045023 0.121117 0.136666 0.261649
+ 0.321076 0.406677 0.419208
+
+
+ k=( -0.111111 0.222222 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153114 0.009247 0.094915 0.122634 0.272164
+ 0.310652 0.406595 0.466407
+
+
+ k=( -0.222222 0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123458 -0.029092 0.073796 0.107952 0.284146
+ 0.353731 0.389930 0.482812
+
+
+ k=( 0.666667 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112090 -0.040960 0.059641 0.110144 0.294606
+ 0.374914 0.427905 0.446673
+
+
+ k=( 0.555556 0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137459 -0.009255 0.062825 0.124924 0.312878
+ 0.354257 0.384567 0.458718
+
+
+ k=( 0.444444 0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154198 0.014942 0.094667 0.116882 0.274210
+ 0.310538 0.400055 0.466812
+
+
+ k=( 0.333333 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177389 0.050157 0.120952 0.131627 0.259417
+ 0.324342 0.404276 0.416168
+
+
+ k=( 0.222222 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190419 0.068308 0.120821 0.162226 0.293366
+ 0.343601 0.366988 0.388700
+
+
+ k=( 0.111111 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192328 0.054805 0.136638 0.180968 0.304775
+ 0.338634 0.343311 0.424773
+
+
+ k=( 0.000000 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183023 0.031759 0.148599 0.157987 0.292631
+ 0.335466 0.365892 0.398123
+
+
+ k=( -0.111111 0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163130 0.010042 0.097844 0.152275 0.307976
+ 0.341568 0.378026 0.402932
+
+
+ k=( -0.222222 0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134954 -0.016978 0.062470 0.131468 0.319248
+ 0.351893 0.384171 0.457563
+
+
+ k=( -0.333333 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110399 -0.043525 0.056505 0.114243 0.301356
+ 0.366967 0.425534 0.447141
+
+
+ k=( 0.555556 0.111111 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124659 -0.025411 0.070247 0.108238 0.291132
+ 0.347244 0.384765 0.481651
+
+
+ k=( 0.444444 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133365 -0.014866 0.090096 0.115324 0.244656
+ 0.280031 0.477997 0.482593
+
+
+ k=( 0.333333 0.000000 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159777 0.022183 0.117037 0.121039 0.233610
+ 0.280342 0.469421 0.469774
+
+
+ k=( 0.222222 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176778 0.044154 0.123013 0.135868 0.261023
+ 0.321240 0.406709 0.420386
+
+
+ k=( 0.111111 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182968 0.031328 0.149454 0.157749 0.292275
+ 0.333798 0.367735 0.399377
+
+
+ k=( 0.000000 0.000000 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178115 0.008604 0.166629 0.175732 0.269637
+ 0.331314 0.341725 0.491544
+
+
+ k=( -0.111111 0.000000 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162683 -0.009542 0.124821 0.170477 0.293524
+ 0.337840 0.346801 0.472836
+
+
+ k=( -0.222222 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138136 -0.023823 0.071682 0.151758 0.288538
+ 0.384208 0.389057 0.464700
+
+
+ k=( -0.333333 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109295 -0.044115 0.046715 0.132230 0.266722
+ 0.415435 0.438916 0.463376
+
+
+ k=( 0.555556 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104479 -0.047959 0.058123 0.119249 0.252409
+ 0.337213 0.465623 0.473207
+
+
+ k=( 0.444444 -0.111111 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104399 -0.048105 0.084091 0.093719 0.266397
+ 0.279225 0.469580 0.536137
+
+
+ k=( 0.333333 -0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132729 -0.017453 0.096829 0.111275 0.240381
+ 0.283324 0.481175 0.486571
+
+
+ k=( 0.222222 -0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152865 0.007938 0.095382 0.123557 0.271986
+ 0.310365 0.407913 0.466322
+
+
+ k=( 0.111111 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162937 0.009100 0.097909 0.153348 0.306887
+ 0.342393 0.378607 0.403296
+
+
+ k=( 0.000000 -0.111111 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162570 -0.009867 0.123863 0.172065 0.293887
+ 0.337997 0.345646 0.473876
+
+
+ k=( -0.111111 -0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152247 -0.027307 0.140467 0.148116 0.286032
+ 0.328672 0.362720 0.454685
+
+
+ k=( -0.222222 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133385 -0.037816 0.094804 0.136256 0.310380
+ 0.324328 0.406609 0.445201
+
+
+ k=( -0.333333 -0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108583 -0.047209 0.058486 0.114140 0.301113
+ 0.370239 0.422497 0.447633
+
+
+ k=( 0.555556 -0.111111 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083395 -0.067170 0.057490 0.097690 0.282977
+ 0.337792 0.448018 0.458424
+
+
+ k=( 0.444444 -0.222222 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088684 -0.061033 0.060688 0.093661 0.278242
+ 0.342388 0.449161 0.458042
+
+
+ k=( 0.333333 -0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104363 -0.049256 0.063857 0.115020 0.247307
+ 0.341734 0.472433 0.474597
+
+
+ k=( 0.222222 -0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122674 -0.030973 0.073576 0.109420 0.285130
+ 0.352538 0.391039 0.482510
+
+
+ k=( 0.111111 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134411 -0.018594 0.062594 0.132594 0.320794
+ 0.351366 0.383891 0.457177
+
+
+ k=( 0.000000 -0.222222 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137785 -0.024605 0.071064 0.152979 0.290016
+ 0.382936 0.388094 0.465350
+
+
+ k=( -0.111111 -0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133214 -0.038061 0.093392 0.137983 0.309634
+ 0.326188 0.404725 0.445343
+
+
+ k=( -0.222222 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122824 -0.045128 0.082077 0.133679 0.271007
+ 0.391012 0.403928 0.430089
+
+
+ k=( 0.333333 0.222222 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109667 -0.045664 0.060485 0.111616 0.297233
+ 0.374787 0.423395 0.448088
+
+
+ k=( 0.444444 0.222222 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095829 -0.051523 0.060923 0.082662 0.346738
+ 0.350135 0.374228 0.438978
+
+
+ k=( 0.444444 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113798 -0.036747 0.055686 0.111721 0.296094
+ 0.369752 0.431889 0.446563
+
+
+ k=( 0.333333 0.666667 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112913 -0.037785 0.048356 0.127706 0.261714
+ 0.420651 0.443800 0.459536
+
+
+ k=( 0.222222 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110824 -0.043344 0.059440 0.111560 0.295810
+ 0.375747 0.426169 0.446189
+
+
+ k=( 0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109068 -0.045931 0.056431 0.115460 0.302661
+ 0.367683 0.424100 0.446359
+
+
+ k=( 0.000000 -0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108326 -0.045730 0.046400 0.133159 0.268135
+ 0.414053 0.437542 0.465294
+
+
+ k=( -0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108125 -0.047793 0.057406 0.115404 0.302548
+ 0.369340 0.422580 0.446584
+
+
+ k=( 0.222222 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109580 -0.045713 0.059889 0.112240 0.297179
+ 0.375650 0.423878 0.446952
+
+
+ k=( 0.333333 0.333333 0.666667): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112016 -0.039462 0.048082 0.128772 0.263092
+ 0.418865 0.442330 0.460886
+
+
+ k=( 0.444444 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113481 -0.037276 0.055159 0.112464 0.297568
+ 0.368012 0.430947 0.447254
+
+
+ k=( 0.444444 0.555556 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137948 -0.025862 0.087824 0.136011 0.307740
+ 0.322522 0.399064 0.445837
+
+
+ k=( 0.333333 0.555556 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141473 -0.013650 0.069227 0.146837 0.283645
+ 0.383206 0.385806 0.469673
+
+
+ k=( 0.222222 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136978 -0.010819 0.062755 0.126258 0.314234
+ 0.353536 0.384705 0.458491
+
+
+ k=( 0.111111 0.555556 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123985 -0.027071 0.069940 0.109631 0.292162
+ 0.346217 0.385761 0.481285
+
+
+ k=( 0.000000 0.555556 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103528 -0.049458 0.057802 0.120028 0.253727
+ 0.336051 0.465992 0.473313
+
+
+ k=( -0.111111 0.555556 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.081969 -0.068693 0.056696 0.098529 0.284291
+ 0.336604 0.447606 0.458506
+
+
+ k=( 0.222222 0.444444 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095971 -0.051269 0.060717 0.082731 0.345462
+ 0.351663 0.374045 0.438830
+
+
+ k=( 0.333333 0.444444 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113617 -0.037092 0.055643 0.111830 0.297708
+ 0.367101 0.430570 0.447921
+
+
+ k=( 0.555556 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128005 -0.032871 0.073974 0.134789 0.271486
+ 0.385174 0.394438 0.434305
+
+
+ k=( 0.444444 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149732 -0.000503 0.092026 0.129261 0.266251
+ 0.360339 0.396090 0.407818
+
+
+ k=( 0.333333 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164808 0.018814 0.095613 0.146384 0.305534
+ 0.336027 0.383081 0.400937
+
+
+ k=( 0.222222 0.444444 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169704 0.028586 0.084911 0.164768 0.302281
+ 0.366318 0.374107 0.419600
+
+
+ k=( 0.111111 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164006 0.013941 0.099870 0.145729 0.310660
+ 0.335164 0.378561 0.405937
+
+
+ k=( 0.000000 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148038 -0.006921 0.092898 0.133194 0.270733
+ 0.356016 0.397208 0.410330
+
+
+ k=( -0.111111 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123161 -0.028841 0.068015 0.113078 0.291177
+ 0.346343 0.389545 0.477969
+
+
+ k=( -0.222222 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094307 -0.053729 0.059536 0.084838 0.343380
+ 0.355081 0.374331 0.437167
+
+
+ k=( 0.666667 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097470 -0.048929 0.061661 0.080857 0.347690
+ 0.348287 0.373449 0.440649
+
+
+ k=( 0.555556 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125887 -0.022064 0.069313 0.107181 0.287586
+ 0.350079 0.385664 0.479192
+
+
+ k=( 0.444444 0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164966 0.019476 0.096628 0.144437 0.306486
+ 0.334059 0.383132 0.402566
+
+
+ k=( 0.333333 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184219 0.040227 0.145712 0.153207 0.288263
+ 0.333302 0.361515 0.402508
+
+
+ k=( 0.222222 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192966 0.061926 0.130829 0.180542 0.301380
+ 0.333594 0.342430 0.428559
+
+
+ k=( 0.111111 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190546 0.070183 0.120219 0.160521 0.293742
+ 0.343035 0.366536 0.389174
+
+
+ k=( 0.000000 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177015 0.046835 0.119018 0.136786 0.261857
+ 0.321398 0.405911 0.417654
+
+
+ k=( -0.111111 0.333333 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153340 0.010430 0.094539 0.121784 0.272506
+ 0.310660 0.405298 0.466395
+
+
+ k=( -0.222222 0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123731 -0.028499 0.074542 0.106718 0.284370
+ 0.353727 0.388664 0.484177
+
+
+ k=( 0.666667 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112183 -0.040889 0.060245 0.109492 0.294664
+ 0.374003 0.427398 0.447929
+
+
+ k=( 0.555556 0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137448 -0.009311 0.062870 0.124941 0.312818
+ 0.354478 0.384368 0.458581
+
+
+ k=( 0.444444 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169973 0.030302 0.084740 0.163071 0.301054
+ 0.367741 0.373548 0.420107
+
+
+ k=( 0.333333 0.222222 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.193047 0.062591 0.131789 0.178348 0.301176
+ 0.335912 0.340849 0.428281
+
+
+ k=( 0.222222 0.222222 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205870 0.086461 0.177001 0.181749 0.279018
+ 0.328029 0.332508 0.438876
+
+
+ k=( 0.111111 0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207409 0.108006 0.160522 0.168109 0.285369
+ 0.332392 0.359311 0.385707
+
+
+ k=( 0.000000 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197525 0.094416 0.142238 0.149381 0.254361
+ 0.336380 0.397164 0.398120
+
+
+ k=( -0.111111 0.222222 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176849 0.044455 0.128862 0.130134 0.257940
+ 0.323684 0.407121 0.421692
+
+
+ k=( -0.222222 0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148066 -0.007987 0.101580 0.126259 0.263204
+ 0.362270 0.397650 0.416522
+
+
+ k=( -0.333333 0.222222 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125303 -0.040034 0.081577 0.131545 0.268441
+ 0.389923 0.403422 0.432844
+
+
+ k=( 0.555556 0.222222 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140640 -0.017235 0.073521 0.144831 0.282209
+ 0.386923 0.391653 0.466432
+
+
+ k=( 0.444444 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164364 0.015746 0.099891 0.144000 0.310256
+ 0.333456 0.379711 0.406287
+
+
+ k=( 0.333333 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190662 0.071768 0.120079 0.158743 0.294273
+ 0.342522 0.365721 0.389312
+
+
+ k=( 0.222222 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207432 0.108615 0.161575 0.166256 0.285662
+ 0.333162 0.358179 0.385018
+
+
+ k=( 0.111111 0.111111 0.222222): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213043 0.121784 0.157146 0.195707 0.312774
+ 0.317128 0.322974 0.399145
+
+
+ k=( 0.000000 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207136 0.100939 0.165595 0.170637 0.287360
+ 0.334453 0.358971 0.384559
+
+
+ k=( -0.111111 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190060 0.064034 0.120845 0.167630 0.291979
+ 0.343828 0.370072 0.388810
+
+
+ k=( -0.222222 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163481 0.011448 0.098809 0.150328 0.303953
+ 0.338473 0.382773 0.408167
+
+
+ k=( -0.333333 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135115 -0.033524 0.092176 0.136540 0.307377
+ 0.324838 0.404002 0.447931
+
+
+ k=( 0.555556 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135828 -0.031835 0.092954 0.134153 0.312526
+ 0.320116 0.404984 0.441955
+
+
+ k=( 0.444444 0.000000 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148461 -0.005369 0.092563 0.132447 0.269485
+ 0.357157 0.396462 0.410172
+
+
+ k=( 0.333333 0.000000 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177115 0.047734 0.118891 0.136062 0.261448
+ 0.321909 0.405098 0.417353
+
+
+ k=( 0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197518 0.094043 0.143555 0.148530 0.254437
+ 0.336156 0.397228 0.397871
+
+
+ k=( 0.111111 0.000000 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207107 0.100180 0.165162 0.172169 0.287121
+ 0.333554 0.359990 0.384991
+
+
+ k=( 0.000000 0.000000 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205252 0.077742 0.179183 0.188601 0.283565
+ 0.328418 0.336848 0.435088
+
+
+ k=( -0.111111 0.000000 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192075 0.052984 0.133767 0.187444 0.305131
+ 0.332348 0.347760 0.425545
+
+
+ k=( -0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168603 0.022149 0.085418 0.171324 0.306959
+ 0.361221 0.376654 0.417547
+
+
+ k=( -0.333333 0.000000 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138984 -0.020978 0.069508 0.152122 0.288610
+ 0.381218 0.386885 0.467507
+
+
+ k=( 0.555556 0.000000 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124753 -0.040089 0.074716 0.138137 0.274946
+ 0.386089 0.395848 0.430784
+
+
+ k=( 0.444444 -0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123567 -0.027820 0.067694 0.112882 0.289856
+ 0.347367 0.389882 0.476986
+
+
+ k=( 0.333333 -0.111111 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153316 0.010254 0.094749 0.121786 0.272672
+ 0.310392 0.405347 0.466203
+
+
+ k=( 0.222222 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176724 0.043271 0.128821 0.131434 0.258504
+ 0.322792 0.407563 0.422292
+
+
+ k=( 0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189931 0.062400 0.121385 0.169152 0.291682
+ 0.343831 0.370943 0.388690
+
+
+ k=( 0.000000 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191988 0.052294 0.133235 0.189232 0.305470
+ 0.330636 0.348713 0.425962
+
+
+ k=( -0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182815 0.030216 0.151201 0.157566 0.291169
+ 0.330132 0.371984 0.403299
+
+
+ k=( -0.222222 -0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163041 0.009011 0.100947 0.149999 0.306635
+ 0.338017 0.380636 0.410278
+
+
+ k=( -0.333333 -0.111111 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134922 -0.017114 0.062569 0.131518 0.319007
+ 0.352541 0.383699 0.457112
+
+
+ k=( -0.444444 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109867 -0.044125 0.054571 0.116628 0.300793
+ 0.370371 0.427443 0.444635
+
+
+ k=( 0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094148 -0.053997 0.059720 0.084788 0.343905
+ 0.354258 0.374566 0.437306
+
+
+ k=( 0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123225 -0.029806 0.075069 0.106977 0.285592
+ 0.352506 0.388550 0.485129
+
+
+ k=( 0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147595 -0.009678 0.101760 0.127355 0.264368
+ 0.360929 0.398096 0.417170
+
+
+ k=( 0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163096 0.009572 0.099092 0.151842 0.304559
+ 0.339874 0.381626 0.407855
+
+
+ k=( 0.000000 -0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168318 0.020508 0.085752 0.172720 0.308432
+ 0.359666 0.377538 0.416946
+
+
+ k=( -0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162875 0.008380 0.100134 0.151661 0.305940
+ 0.339617 0.380580 0.408913
+
+
+ k=( -0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147123 -0.011326 0.102044 0.128258 0.265620
+ 0.359573 0.398734 0.417604
+
+
+ k=( -0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122445 -0.031656 0.074832 0.108409 0.286660
+ 0.351268 0.389671 0.484812
+
+
+ k=( -0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093151 -0.055462 0.059530 0.085498 0.344610
+ 0.353929 0.375026 0.436425
+
+
+ k=( 0.444444 0.666667 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096615 -0.050307 0.061324 0.081786 0.347245
+ 0.349107 0.373877 0.439890
+
+
+ k=( 0.333333 0.666667 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111003 -0.043223 0.060638 0.110286 0.295923
+ 0.373970 0.425179 0.448588
+
+
+ k=( -0.222222 0.333333 -0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124092 -0.042565 0.081789 0.132688 0.269671
+ 0.390342 0.403805 0.431503
+
+
+ k=( 0.111111 -0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134096 -0.035913 0.092091 0.138144 0.308086
+ 0.326456 0.403414 0.446731
+
+
+ k=( 0.000000 -0.333333 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138217 -0.023189 0.069994 0.153165 0.290051
+ 0.381402 0.387016 0.466879
+
+
+ k=( -0.111111 -0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134398 -0.018644 0.062630 0.132613 0.320691
+ 0.351619 0.383719 0.457000
+
+
+ k=( -0.222222 -0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122166 -0.032230 0.074085 0.109618 0.286422
+ 0.351297 0.390894 0.483560
+
+
+ k=( -0.333333 -0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103189 -0.051145 0.063630 0.115932 0.248598
+ 0.340468 0.473305 0.474329
+
+
+ k=( -0.444444 -0.333333 0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087419 -0.062590 0.060015 0.094615 0.279535
+ 0.341077 0.448522 0.458583
+
+
+ k=( 0.444444 0.555556 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125619 -0.022709 0.068680 0.108387 0.287291
+ 0.350084 0.386988 0.477856
+
+
+ k=( 0.333333 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136947 -0.010966 0.062871 0.126303 0.314061
+ 0.354132 0.384188 0.458110
+
+
+ k=( 0.222222 0.555556 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139908 -0.019434 0.073813 0.146161 0.283477
+ 0.387349 0.391636 0.465166
+
+
+ k=( 0.111111 0.555556 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134852 -0.034167 0.092737 0.135862 0.312800
+ 0.322186 0.404465 0.440685
+
+
+ k=( 0.000000 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123573 -0.042555 0.075107 0.138980 0.276311
+ 0.386926 0.395738 0.429469
+
+
+ k=( 0.111111 0.444444 -0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108672 -0.046350 0.054975 0.117220 0.302238
+ 0.370166 0.425578 0.444579
+
+
+ k=( 0.222222 0.444444 -0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092245 -0.056730 0.059156 0.086266 0.344654
+ 0.354550 0.375235 0.435431
+
+
+ k=( 0.333333 0.444444 -0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087520 -0.062451 0.059967 0.094615 0.279546
+ 0.341111 0.447989 0.458976
+
+
+ k=( 0.555556 0.555556 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107273 -0.043338 0.059306 0.116251 0.248979
+ 0.340439 0.465700 0.471688
+
+
+ k=( 0.444444 0.444444 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133965 -0.013123 0.091689 0.112436 0.242313
+ 0.282553 0.478357 0.479609
+
+
+ k=( 0.333333 0.444444 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153962 0.013578 0.095020 0.117984 0.273928
+ 0.310355 0.401439 0.466415
+
+
+ k=( 0.222222 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163954 0.013318 0.101748 0.144422 0.309846
+ 0.333670 0.379817 0.409434
+
+
+ k=( 0.111111 0.444444 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163557 -0.006657 0.128474 0.163340 0.291734
+ 0.336920 0.349308 0.472868
+
+
+ k=( 0.000000 0.444444 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153234 -0.024248 0.131539 0.154970 0.287247
+ 0.333237 0.353593 0.450162
+
+
+ k=( -0.111111 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134345 -0.034884 0.088553 0.141139 0.309753
+ 0.328291 0.399158 0.441074
+
+
+ k=( -0.222222 0.444444 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109392 -0.045285 0.055939 0.115931 0.299234
+ 0.373711 0.426716 0.444049
+
+
+ k=( 0.666667 0.444444 0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085013 -0.065335 0.058133 0.096859 0.281647
+ 0.339114 0.447590 0.458852
+
+
+ k=( 0.555556 0.444444 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105867 -0.045473 0.085103 0.091185 0.267915
+ 0.278179 0.465172 0.535563
+
+
+ k=( 0.444444 0.333333 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154184 0.014826 0.094831 0.116855 0.274321
+ 0.310367 0.400080 0.466706
+
+
+ k=( 0.333333 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177438 0.050847 0.119082 0.132673 0.260201
+ 0.323817 0.404234 0.414963
+
+
+ k=( 0.222222 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190538 0.069950 0.120442 0.160627 0.293815
+ 0.343155 0.366183 0.388870
+
+
+ k=( 0.111111 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192524 0.056711 0.136148 0.179342 0.303750
+ 0.338630 0.342817 0.425291
+
+
+ k=( 0.000000 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183308 0.033764 0.146475 0.158205 0.291892
+ 0.336170 0.363793 0.398014
+
+
+ k=( -0.111111 0.333333 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163525 0.012148 0.096724 0.151477 0.307621
+ 0.340979 0.378533 0.401415
+
+
+ k=( -0.222222 0.333333 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135475 -0.015393 0.062341 0.130388 0.317514
+ 0.352834 0.384151 0.457789
+
+
+ k=( -0.333333 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110837 -0.042924 0.057547 0.112981 0.299870
+ 0.367882 0.425662 0.447995
+
+
+ k=( 0.555556 0.333333 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124654 -0.025680 0.071768 0.106996 0.289837
+ 0.348725 0.384478 0.483080
+
+
+ k=( 0.444444 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164341 0.015434 0.100861 0.143312 0.309843
+ 0.332722 0.380353 0.408036
+
+
+ k=( 0.333333 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190659 0.071675 0.120171 0.158780 0.294302
+ 0.342570 0.365583 0.389200
+
+
+ k=( 0.222222 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207456 0.109357 0.162559 0.164315 0.285927
+ 0.334092 0.356952 0.384361
+
+
+ k=( 0.111111 0.222222 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213097 0.123805 0.156560 0.193645 0.312082
+ 0.318933 0.321866 0.399000
+
+
+ k=( 0.000000 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207222 0.103162 0.163583 0.170046 0.287202
+ 0.335035 0.357772 0.384134
+
+
+ k=( -0.111111 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190184 0.065645 0.120280 0.166232 0.292308
+ 0.343714 0.369133 0.388843
+
+
+ k=( -0.222222 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163645 0.012108 0.099590 0.148670 0.304609
+ 0.336847 0.382892 0.409575
+
+
+ k=( -0.333333 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135279 -0.033279 0.093603 0.134790 0.308053
+ 0.323021 0.405954 0.447795
+
+
+ k=( 0.555556 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135840 -0.031964 0.094409 0.132726 0.312952
+ 0.318483 0.406823 0.442854
+
+
+ k=( 0.444444 0.111111 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164094 -0.004657 0.128359 0.161826 0.290866
+ 0.335936 0.349020 0.473621
+
+
+ k=( 0.333333 0.111111 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192717 0.058621 0.135848 0.177478 0.302885
+ 0.339512 0.341355 0.425857
+
+
+ k=( 0.222222 0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213150 0.125776 0.156343 0.191246 0.312132
+ 0.320051 0.320758 0.398808
+
+
+ k=( 0.111111 0.111111 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222684 0.162995 0.191033 0.196225 0.293749
+ 0.311783 0.315371 0.365316
+
+
+ k=( 0.000000 0.111111 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220647 0.163577 0.176761 0.187264 0.283109
+ 0.331963 0.335725 0.356947
+
+
+ k=( -0.111111 0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207152 0.101569 0.159982 0.176470 0.285395
+ 0.330992 0.362783 0.386983
+
+
+ k=( -0.222222 0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183293 0.033440 0.148897 0.157035 0.288995
+ 0.328882 0.371070 0.405582
+
+
+ k=( -0.333333 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153673 -0.023237 0.140149 0.145904 0.283969
+ 0.326670 0.361998 0.457095
+
+
+ k=( 0.555556 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140535 -0.042905 0.130210 0.150430 0.283956
+ 0.328007 0.353076 0.504344
+
+
+ k=( 0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153920 -0.022244 0.131002 0.154288 0.286263
+ 0.331695 0.353685 0.451364
+
+
+ k=( 0.333333 0.000000 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183537 0.035342 0.145587 0.157767 0.290886
+ 0.335100 0.363611 0.399129
+
+
+ k=( 0.222222 0.000000 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207280 0.104601 0.162303 0.169819 0.286859
+ 0.334656 0.357645 0.384141
+
+
+ k=( 0.111111 0.000000 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220645 0.162490 0.178784 0.186434 0.283068
+ 0.332584 0.334987 0.356888
+
+
+ k=( 0.000000 0.000000 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222551 0.152073 0.194847 0.205397 0.299404
+ 0.308613 0.314664 0.362755
+
+
+ k=( -0.111111 0.000000 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212880 0.117065 0.156861 0.202952 0.309998
+ 0.317426 0.325257 0.399502
+
+
+ k=( -0.222222 0.000000 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192301 0.055435 0.131287 0.188138 0.303768
+ 0.329556 0.347911 0.427258
+
+
+ k=( -0.333333 0.000000 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163563 -0.006151 0.121909 0.171490 0.292382
+ 0.335051 0.345054 0.474844
+
+
+ k=( -0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140251 -0.043219 0.122420 0.159331 0.286068
+ 0.331801 0.344748 0.503679
+
+
+ k=( 0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135163 -0.032796 0.087321 0.141263 0.308397
+ 0.328378 0.397786 0.442426
+
+
+ k=( 0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163726 0.013297 0.095722 0.151699 0.306275
+ 0.341232 0.379627 0.400137
+
+
+ k=( 0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190179 0.065519 0.120390 0.166310 0.292347
+ 0.343768 0.368943 0.388644
+
+
+ k=( 0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207089 0.099978 0.161277 0.176985 0.285788
+ 0.331220 0.362818 0.386721
+
+
+ k=( 0.000000 -0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212824 0.115324 0.157466 0.204799 0.310055
+ 0.316443 0.326205 0.399525
+
+
+ k=( -0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207027 0.098482 0.162649 0.177279 0.286204
+ 0.331526 0.362826 0.386492
+
+
+ k=( -0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190052 0.063844 0.121006 0.167761 0.292036
+ 0.343910 0.369781 0.388486
+
+
+ k=( -0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163539 0.012325 0.095851 0.152730 0.305216
+ 0.342108 0.380197 0.400434
+
+
+ k=( -0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135010 -0.033171 0.087299 0.141636 0.307707
+ 0.329003 0.397654 0.443481
+
+
+ k=( -0.444444 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110216 -0.043593 0.055035 0.115994 0.299269
+ 0.372170 0.428160 0.444184
+
+
+ k=( -0.333333 0.222222 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135455 -0.015480 0.062405 0.130419 0.317380
+ 0.353226 0.383847 0.457520
+
+
+ k=( -0.222222 0.222222 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163424 0.010862 0.100688 0.148522 0.305908
+ 0.336650 0.381801 0.410628
+
+
+ k=( -0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183054 0.031810 0.149800 0.157595 0.290040
+ 0.329433 0.371613 0.404440
+
+
+ k=( 0.000000 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192102 0.053495 0.132021 0.189594 0.304755
+ 0.329219 0.348818 0.426846
+
+
+ k=( 0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189928 0.062332 0.121440 0.169203 0.291702
+ 0.343860 0.370838 0.388566
+
+
+ k=( 0.222222 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176604 0.042167 0.129303 0.132093 0.259076
+ 0.321956 0.408197 0.422721
+
+
+ k=( -0.333333 -0.222222 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153076 0.008973 0.095233 0.122648 0.272424
+ 0.310229 0.406675 0.466093
+
+
+ k=( -0.444444 -0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123287 -0.028681 0.068471 0.112872 0.288353
+ 0.348807 0.390904 0.477040
+
+
+ k=( 0.555556 0.333333 -0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084880 -0.065505 0.058179 0.096862 0.281635
+ 0.339082 0.448096 0.458487
+
+
+ k=( -0.333333 0.333333 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109963 -0.044749 0.058555 0.112935 0.299741
+ 0.369494 0.424132 0.448279
+
+
+ k=( -0.222222 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134431 -0.035422 0.094931 0.134666 0.309496
+ 0.322790 0.407252 0.446450
+
+
+ k=( -0.111111 0.333333 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152967 -0.025275 0.139960 0.147397 0.284959
+ 0.327547 0.362488 0.455916
+
+
+ k=( 0.000000 0.333333 -0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163015 -0.008179 0.122420 0.172588 0.293285
+ 0.336249 0.345126 0.474881
+
+
+ k=( 0.111111 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163145 0.010234 0.096918 0.153579 0.305477
+ 0.342680 0.379673 0.402086
+
+
+ k=( 0.222222 0.333333 -0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152850 0.007838 0.095495 0.123567 0.272081
+ 0.310209 0.407944 0.466201
+
+
+ k=( 0.333333 0.333333 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132475 -0.018217 0.096542 0.112137 0.241322
+ 0.282290 0.481735 0.486956
+
+
+ k=( 0.444444 0.333333 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103905 -0.048994 0.084494 0.093828 0.266425
+ 0.279049 0.470734 0.536280
+
+
+ k=( 0.444444 0.555556 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105474 -0.046201 0.085104 0.091618 0.267608
+ 0.278354 0.466346 0.535785
+
+
+ k=( 0.333333 0.555556 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123954 -0.027655 0.072988 0.107177 0.289631
+ 0.348997 0.385295 0.484149
+
+
+ k=( 0.222222 0.555556 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134868 -0.034429 0.095587 0.133071 0.313379
+ 0.319206 0.408009 0.442586
+
+
+ k=( 0.111111 0.555556 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139371 -0.045422 0.130208 0.151791 0.284869
+ 0.328972 0.353441 0.505317
+
+
+ k=( 0.000000 0.444444 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139081 -0.045742 0.122862 0.160195 0.286992
+ 0.333682 0.344232 0.504561
+
+
+ k=( 0.111111 0.444444 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134026 -0.035638 0.088490 0.141900 0.308331
+ 0.329566 0.398835 0.443288
+
+
+ k=( 0.222222 0.444444 -0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122575 -0.030590 0.069571 0.113063 0.288208
+ 0.349088 0.391632 0.478199
+
+
+ k=( 0.333333 0.444444 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103504 -0.049690 0.084495 0.094206 0.266139
+ 0.279235 0.471804 0.536222
+
+
+ k=( 0.444444 0.444444 -0.111111): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082576 -0.073238 0.084195 0.105421 0.236024
+ 0.268058 0.540735 0.551822
+
+
+ k=( 0.444444 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108811 -0.046953 0.104085 0.106164 0.228714
+ 0.243582 0.544760 0.544922
+
+
+ k=( 0.333333 0.444444 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132949 -0.016432 0.092452 0.114499 0.243349
+ 0.280855 0.478920 0.485051
+
+
+ k=( 0.222222 0.444444 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147834 -0.008180 0.096196 0.131337 0.267955
+ 0.358389 0.396533 0.413803
+
+
+ k=( 0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153118 -0.024694 0.134005 0.152936 0.286286
+ 0.330061 0.358104 0.452365
+
+
+ k=( 0.000000 0.444444 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149636 -0.040270 0.158548 0.169602 0.261338
+ 0.324298 0.337392 0.491002
+
+
+ k=( -0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139196 -0.045612 0.125175 0.157520 0.286062
+ 0.330572 0.349195 0.504764
+
+
+ k=( 0.222222 0.555556 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123754 -0.042612 0.077516 0.136862 0.273348
+ 0.388057 0.399761 0.429887
+
+
+ k=( 0.333333 0.555556 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103731 -0.049622 0.060126 0.118356 0.250897
+ 0.338497 0.468006 0.474283
+
+
+ k=( 0.555556 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079707 -0.076170 0.082127 0.107525 0.238142
+ 0.266012 0.539618 0.551498
+
+
+ k=( 0.444444 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133251 -0.015394 0.091473 0.114557 0.243553
+ 0.280892 0.477959 0.483860
+
+
+ k=( 0.333333 0.333333 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159763 0.022047 0.117957 0.120293 0.233696
+ 0.280191 0.469387 0.469711
+
+
+ k=( 0.222222 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176884 0.045093 0.122741 0.135240 0.260543
+ 0.321852 0.405856 0.420129
+
+
+ k=( 0.111111 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183200 0.032890 0.148150 0.157764 0.291171
+ 0.332786 0.367583 0.400500
+
+
+ k=( 0.000000 0.333333 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178493 0.010371 0.165020 0.176112 0.268754
+ 0.329258 0.341963 0.491053
+
+
+ k=( -0.111111 0.333333 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163237 -0.007526 0.124298 0.169449 0.292537
+ 0.336007 0.347386 0.472820
+
+
+ k=( -0.222222 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138909 -0.021608 0.071192 0.150741 0.287038
+ 0.383657 0.389294 0.465445
+
+
+ k=( -0.333333 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110247 -0.042467 0.046973 0.131318 0.265263
+ 0.417050 0.440397 0.461407
+
+
+ k=( 0.555556 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104602 -0.047998 0.059255 0.118421 0.250973
+ 0.338477 0.466573 0.473703
+
+
+ k=( 0.444444 0.222222 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148365 -0.005998 0.094201 0.131532 0.268073
+ 0.358455 0.395997 0.411946
+
+
+ k=( 0.333333 0.222222 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177052 0.046863 0.120729 0.135302 0.260759
+ 0.322201 0.405010 0.418650
+
+
+ k=( 0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197514 0.093823 0.144641 0.147719 0.254482
+ 0.336022 0.397380 0.397607
+
+
+ k=( 0.111111 0.222222 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207165 0.101583 0.163557 0.172294 0.286732
+ 0.333155 0.359928 0.385068
+
+
+ k=( 0.000000 0.222222 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205377 0.079451 0.177335 0.188797 0.282515
+ 0.326951 0.337397 0.435840
+
+
+ k=( -0.111111 0.222222 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192275 0.054911 0.133023 0.186056 0.304041
+ 0.332471 0.347134 0.425966
+
+
+ k=( -0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168886 0.023848 0.085018 0.169954 0.305409
+ 0.362896 0.375768 0.418153
+
+
+ k=( -0.333333 0.222222 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139324 -0.020177 0.070088 0.150920 0.287076
+ 0.382231 0.388168 0.466730
+
+
+ k=( 0.555556 0.222222 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124846 -0.040113 0.075910 0.137088 0.273441
+ 0.386684 0.397892 0.430942
+
+
+ k=( 0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153865 -0.022466 0.132202 0.153303 0.285776
+ 0.330090 0.355980 0.452443
+
+
+ k=( 0.333333 0.111111 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183484 0.034898 0.146449 0.157521 0.290522
+ 0.333384 0.365559 0.400359
+
+
+ k=( 0.222222 0.111111 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207252 0.103778 0.162515 0.170733 0.286627
+ 0.333671 0.358784 0.384644
+
+
+ k=( 0.111111 0.111111 0.000000): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220645 0.161928 0.180116 0.185729 0.283044
+ 0.333357 0.334143 0.356853
+
+
+ k=( 0.000000 0.111111 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222578 0.154112 0.192584 0.205309 0.297998
+ 0.308243 0.316002 0.363265
+
+
+ k=( -0.111111 0.111111 0.000000): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212935 0.118959 0.156049 0.201202 0.309630
+ 0.318889 0.324116 0.399460
+
+
+ k=( -0.222222 0.111111 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192387 0.056162 0.131758 0.186388 0.303394
+ 0.331112 0.347160 0.426794
+
+
+ k=( -0.333333 0.111111 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163673 -0.005822 0.122831 0.169937 0.291997
+ 0.334878 0.346244 0.473820
+
+
+ k=( -0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140307 -0.043155 0.123553 0.158017 0.285594
+ 0.330264 0.347224 0.503743
+
+
+ k=( -0.444444 0.000000 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150595 -0.037986 0.157588 0.169434 0.260580
+ 0.323069 0.336767 0.490123
+
+
+ k=( -0.333333 0.000000 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178866 0.012149 0.163959 0.175861 0.267931
+ 0.328054 0.341367 0.491123
+
+
+ k=( -0.222222 0.000000 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205502 0.081188 0.176028 0.188365 0.281542
+ 0.326170 0.337250 0.436589
+
+
+ k=( -0.111111 0.000000 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222604 0.156268 0.190780 0.204597 0.296719
+ 0.308458 0.316681 0.363765
+
+
+ k=( 0.000000 0.000000 0.000000): 259 3-d basis functions
+ the 8 eigenvalues are:
+ -0.228429 0.198311 0.203902 0.215994 0.293994
+ 0.300756 0.304268 0.321011
+
+
+ fermi energy and band-weighting factors:
+
+FERMIE:
+ first approx. to ef (T=0) : 0.215994 htr (energy of the highest occ. eigenvalue)
+ number of occ. states (T=0) : 1460
+ first approx. to seigv (T=0) : 0.176446 htr
+ sum of weights of occ. states : 4.000000
+ sum of semicore eigenvalues : 0.000000 htr
+ sum of semicore charge : 0.000000 e
+
+
+
+FERHIS: Fermi-Energy by histogram:
+
+ bandgap : 0.012007 htr
+ charge neutrality (T=0) : 0.000000 (zero if the highest occ. eigenvalue is "entirely" occupied)
+
+ EF_NEWTON: Adjust Fermi-Energy by Newton-Method.
+
+ Number of iterations needed : 4
+ The error in the weight is : 0.81918E-14
+ The error in ef is : -0.58841E-12 htr
+
+
+ --> new fermi energy : 0.221269 htr
+ valence charge : 8.000000 e
+ actual charge blw ef-8kt : 7.997257 e
+ actual charge blw ef+8kt : 8.000000 e
+ number of occ. states : 1463
+ sum of the valence weights : 4.000000
+ entropy : 0.000200 *kb htr/K = 0.00000 htr/K
+
+ sum of val. single particle energies: 0.1764460972 htr
+
+
+
+ valence density: spin= 1
+
+ l-like charge
+ atom s p d f total
+ --> 1 0.89050 1.17094 0.08212 0.00603 2.15119
+ --> 2 0.89050 1.17094 0.08212 0.00603 2.15119
+ Energy Parameters for spin: 1
+ Max. mismatch of energy parameters: 0.000000
+
+ energy parameters for window 1
+ atom s p d f
+ --> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+ --> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+
+ total charge for spin 1= 8.000000
+ interst. charge = 3.697628
+ mt charge= 2.151186 2.151186
+
+ total charge = 8.000000
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7107 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0872 4.
+ atom type 1 (spin 1)
+ kinetic energy= 0.285372365548E+03 sum of the eigenvalues= -0.158399795636E+03
+ 0.00178912 electrons lost from core.
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7107 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0872 4.
+ atom type 2 (spin 1)
+ kinetic energy= 0.285372365567E+03 sum of the eigenvalues= -0.158399795713E+03
+ 0.00178912 electrons lost from core.
+
+ alpha= 1.39394 acoff= 0.09674
+
+ alpha= 1.39394 acoff= 0.09674
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+
+ t o t a l e n e r g y
+
+ sum of eigenvalues = -316.6231452525
+
+ density-coulomb potential int -844.4026111208
+
+ density-effective potential i -898.3127851181
+
+ charge density-ex.-corr.energ -41.7445140282
+
+ FORCES: EQUATION A3 FOR ATOM TYPE 1
+ FX_A3= -0.013532 0.000000 FY_A3= -0.008921 0.000000 FZ_A3= -0.004206 0.000000
+ FORCES: EQUATION A3 FOR ATOM TYPE 2
+ FX_A3= 0.013532 0.000000 FY_A3= 0.008921 0.000000 FZ_A3= 0.004207 0.000000
+
+ el.-nucl. inter. diff. m.t. 342.2718660706
+
+ Madelung term for atom type: -6.6358162686
+
+ el.-nucl. inter. diff. m.t. 342.2718659739
+
+ Madelung term for atom type: -6.6358163038
+
+
+ ----> total energy= -580.0715443400 htr
+
+ ***** TOTAL FORCES ON ATOMS *****
+
+ TOTAL FORCE FOR ATOM TYPE= 1 X= 1.292 Y= 1.292 Z= 1.292
+ FX_TOT=-0.013532 FY_TOT=-0.008921 FZ_TOT=-0.004206
+ TOTAL FORCE FOR ATOM TYPE= 2 X= -1.369 Y= -1.344 Z= -1.318
+ FX_TOT= 0.013532 FY_TOT= 0.008921 FZ_TOT= 0.004207
+eps_force= 0.00001max= 0.00000
+
+
+ ---->(tkb*entropy) TS= 0.0000001998 htr
+
+
+ ----> free energy= -580.0715445398 htr
+
+
+ extrapolation for T->0
+ ----> total electron energy= -580.0715444399 htr
+ wrtdop title:alpha Si ordered*
+ wrtdop title:alpha Si ordered*
+ <vi|w|Fm> for it 2 -0.000014
+ <vi|w|Fm> for it 3 0.000028
+ <vi|w|Fm> for it 4 0.000021
+ <vi|w|Fm> for it 5 0.000229
+ <vi|w|Fm> for it 6 0.000102
+ <vi|w|Fm> for it 7 0.000245
+ <vi|w|Fm> for it 8 0.000751
+ <vi|w|Fm> for it 9 0.001279
+ <vi|w|Fm> for it10 0.006755
+ <vi|w|Fm> for it11 0.129869
+ <vi|w|Fm> for it12 -0.133694
+ <vi|w|Fm> for it13 0.092406
+
+----> distance of charge densities for spin 1 it= 14: 0.000007 me/bohr**3
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+ ******* it= 14 is completed********
+
+
+
+ it= 15
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+ p o t e n t i a l g e n e r a t o r
+
+
+ multipole moments for atom type= 1
+
+ l m original plane wave
+ 0 0 -0.52203E+00 0.00000E+00 0.77848E+00 -0.18789E-14
+ 1 0 0.16734E-02 0.00000E+00 0.14127E-02 -0.11505E-14
+ 1 1 -0.49363E-02 0.31538E-02 -0.40563E-02 0.25988E-02
+ 1 -1 0.49363E-02 0.31538E-02 0.40563E-02 0.25988E-02
+ 1 1 -0.49363E-02 0.31538E-02 -0.40563E-02 0.25988E-02
+ 1 -1 0.49363E-02 0.31538E-02 0.40563E-02 0.25988E-02
+ 2 0 0.52203E-03 0.00000E+00 0.49875E-03 0.28152E-16
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29032E-03 0.58685E-02 -0.27746E-03 0.56344E-02
+ 2 -2 -0.29032E-03 -0.58685E-02 -0.27746E-03 -0.56344E-02
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29032E-03 0.58685E-02 -0.27746E-03 0.56344E-02
+ 2 -2 -0.29032E-03 -0.58685E-02 -0.27746E-03 -0.56344E-02
+ 3 0 -0.84953E-02 0.00000E+00 -0.82483E-02 -0.12880E-14
+ 3 1 -0.10736E-01 0.72030E-02 -0.10356E-01 0.69547E-02
+ 3 -1 0.10736E-01 0.72030E-02 0.10356E-01 0.69547E-02
+ 3 2 -0.55444E-05 0.46967E+00 -0.47340E-05 0.46256E+00
+ 3 -2 -0.55444E-05 -0.46967E+00 -0.47340E-05 -0.46256E+00
+ 3 3 0.13842E-01 0.92682E-02 0.13355E-01 0.89520E-02
+ 3 -3 -0.13842E-01 0.92682E-02 -0.13355E-01 0.89520E-02
+ 3 1 -0.10736E-01 0.72030E-02 -0.10356E-01 0.69547E-02
+ 3 -1 0.10736E-01 0.72030E-02 0.10356E-01 0.69547E-02
+ 3 2 -0.55444E-05 0.46967E+00 -0.47340E-05 0.46256E+00
+ 3 -2 -0.55444E-05 -0.46967E+00 -0.47340E-05 -0.46256E+00
+ 3 3 0.13842E-01 0.92682E-02 0.13355E-01 0.89520E-02
+ 3 -3 -0.13842E-01 0.92682E-02 -0.13355E-01 0.89520E-02
+ 4 0 -0.27309E+00 0.00000E+00 -0.26912E+00 0.10288E-14
+ 4 1 0.34670E-03 -0.37978E-03 0.41295E-03 -0.48739E-03
+ 4 -1 -0.34670E-03 -0.37978E-03 -0.41295E-03 -0.48739E-03
+ 4 2 -0.31491E-03 -0.10924E-02 -0.30581E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10924E-02 -0.30581E-03 0.11522E-02
+ 4 3 0.83823E-03 0.95989E-03 0.10181E-02 0.12472E-02
+ 4 -3 -0.83823E-03 0.95989E-03 -0.10181E-02 0.12472E-02
+ 4 4 -0.16268E+00 -0.84935E-05 -0.16032E+00 -0.79850E-05
+ 4 -4 -0.16268E+00 0.84935E-05 -0.16032E+00 0.79850E-05
+ 4 1 0.34670E-03 -0.37978E-03 0.41295E-03 -0.48739E-03
+ 4 -1 -0.34670E-03 -0.37978E-03 -0.41295E-03 -0.48739E-03
+ 4 2 -0.31491E-03 -0.10924E-02 -0.30581E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10924E-02 -0.30581E-03 0.11522E-02
+ 4 3 0.83823E-03 0.95989E-03 0.10181E-02 0.12472E-02
+ 4 -3 -0.83823E-03 0.95989E-03 -0.10181E-02 0.12472E-02
+ 4 4 -0.16268E+00 -0.84935E-05 -0.16032E+00 -0.79850E-05
+ 4 -4 -0.16268E+00 0.84935E-05 -0.16032E+00 0.79850E-05
+ 5 0 0.53228E-02 0.00000E+00 0.52640E-02 -0.77880E-15
+ 5 1 0.43744E-02 -0.27155E-02 0.42149E-02 -0.26121E-02
+ 5 -1 -0.43744E-02 -0.27155E-02 -0.42149E-02 -0.26121E-02
+ 5 2 0.77404E-05 0.61510E-03 0.76072E-05 0.60126E-03
+ 5 -2 0.77404E-05 -0.61510E-03 0.76072E-05 -0.60126E-03
+ 5 3 0.17820E-01 0.11793E-01 0.17488E-01 0.11572E-01
+ 5 -3 -0.17820E-01 0.11793E-01 -0.17488E-01 0.11572E-01
+ 5 4 -0.46735E-02 -0.48302E-03 -0.45591E-02 -0.47202E-03
+ 5 -4 -0.46735E-02 0.48302E-03 -0.45591E-02 0.47202E-03
+ 5 5 -0.37256E-02 0.26169E-02 -0.37317E-02 0.26183E-02
+ 5 -5 0.37256E-02 0.26169E-02 0.37317E-02 0.26183E-02
+ 5 1 0.43744E-02 -0.27155E-02 0.42149E-02 -0.26121E-02
+ 5 -1 -0.43744E-02 -0.27155E-02 -0.42149E-02 -0.26121E-02
+ 5 2 0.77404E-05 0.61510E-03 0.76072E-05 0.60126E-03
+ 5 -2 0.77404E-05 -0.61510E-03 0.76072E-05 -0.60126E-03
+ 5 3 0.17820E-01 0.11793E-01 0.17488E-01 0.11572E-01
+ 5 -3 -0.17820E-01 0.11793E-01 -0.17488E-01 0.11572E-01
+ 5 4 -0.46735E-02 -0.48302E-03 -0.45591E-02 -0.47202E-03
+ 5 -4 -0.46735E-02 0.48302E-03 -0.45591E-02 0.47202E-03
+ 5 5 -0.37256E-02 0.26169E-02 -0.37317E-02 0.26183E-02
+ 5 -5 0.37256E-02 0.26169E-02 0.37317E-02 0.26183E-02
+ 6 0 0.10281E+00 0.00000E+00 0.10175E+00 0.11623E-14
+ 6 1 -0.64039E-02 0.97174E-02 -0.63488E-02 0.96355E-02
+ 6 -1 0.64039E-02 0.97174E-02 0.63488E-02 0.96355E-02
+ 6 2 0.11842E-03 -0.60791E-02 0.11734E-03 -0.60171E-02
+ 6 -2 0.11842E-03 0.60791E-02 0.11734E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62277E-02 -0.42488E-02 -0.61690E-02
+ 6 -3 0.42897E-02 -0.62277E-02 0.42488E-02 -0.61690E-02
+ 6 4 -0.19311E+00 -0.54792E-05 -0.19113E+00 -0.55820E-05
+ 6 -4 -0.19311E+00 0.54792E-05 -0.19113E+00 0.55820E-05
+ 6 5 -0.97093E-02 0.14433E-01 -0.96202E-02 0.14304E-01
+ 6 -5 0.97093E-02 0.14433E-01 0.96202E-02 0.14304E-01
+ 6 6 0.17606E-03 -0.20776E-02 0.17447E-03 -0.20575E-02
+ 6 -6 0.17606E-03 0.20776E-02 0.17447E-03 0.20575E-02
+ 6 1 -0.64039E-02 0.97174E-02 -0.63488E-02 0.96355E-02
+ 6 -1 0.64039E-02 0.97174E-02 0.63488E-02 0.96355E-02
+ 6 2 0.11842E-03 -0.60791E-02 0.11734E-03 -0.60171E-02
+ 6 -2 0.11842E-03 0.60791E-02 0.11734E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62277E-02 -0.42488E-02 -0.61690E-02
+ 6 -3 0.42897E-02 -0.62277E-02 0.42488E-02 -0.61690E-02
+ 6 4 -0.19311E+00 -0.54792E-05 -0.19113E+00 -0.55820E-05
+ 6 -4 -0.19311E+00 0.54792E-05 -0.19113E+00 0.55820E-05
+ 6 5 -0.97093E-02 0.14433E-01 -0.96202E-02 0.14304E-01
+ 6 -5 0.97093E-02 0.14433E-01 0.96202E-02 0.14304E-01
+ 6 6 0.17606E-03 -0.20776E-02 0.17447E-03 -0.20575E-02
+ 6 -6 0.17606E-03 0.20776E-02 0.17447E-03 0.20575E-02
+ 7 0 0.24636E-02 0.00000E+00 0.24471E-02 0.47314E-14
+ 7 1 0.51584E-02 -0.35463E-02 0.51444E-02 -0.35370E-02
+ 7 -1 -0.51584E-02 -0.35463E-02 -0.51444E-02 -0.35370E-02
+ 7 2 0.24198E-05 -0.12873E+00 0.24105E-05 -0.12878E+00
+ 7 -2 0.24198E-05 0.12873E+00 0.24105E-05 0.12878E+00
+ 7 3 -0.12548E-02 -0.85873E-03 -0.12390E-02 -0.84835E-03
+ 7 -3 0.12548E-02 -0.85873E-03 0.12390E-02 -0.84835E-03
+ 7 4 0.24426E-02 -0.36118E-03 0.24431E-02 -0.36207E-03
+ 7 -4 0.24426E-02 0.36118E-03 0.24431E-02 0.36207E-03
+ 7 5 -0.27215E-02 0.18617E-02 -0.27404E-02 0.18744E-02
+ 7 -5 0.27215E-02 0.18617E-02 0.27404E-02 0.18744E-02
+ 7 6 0.43108E-05 -0.11780E+00 0.42436E-05 -0.11784E+00
+ 7 -6 0.43108E-05 0.11780E+00 0.42436E-05 0.11784E+00
+ 7 7 -0.47002E-02 -0.32247E-02 -0.46773E-02 -0.32095E-02
+ 7 -7 0.47002E-02 -0.32247E-02 0.46773E-02 -0.32095E-02
+ 7 1 0.51584E-02 -0.35463E-02 0.51444E-02 -0.35370E-02
+ 7 -1 -0.51584E-02 -0.35463E-02 -0.51444E-02 -0.35370E-02
+ 7 2 0.24198E-05 -0.12873E+00 0.24105E-05 -0.12878E+00
+ 7 -2 0.24198E-05 0.12873E+00 0.24105E-05 0.12878E+00
+ 7 3 -0.12548E-02 -0.85873E-03 -0.12390E-02 -0.84835E-03
+ 7 -3 0.12548E-02 -0.85873E-03 0.12390E-02 -0.84835E-03
+ 7 4 0.24426E-02 -0.36118E-03 0.24431E-02 -0.36207E-03
+ 7 -4 0.24426E-02 0.36118E-03 0.24431E-02 0.36207E-03
+ 7 5 -0.27215E-02 0.18617E-02 -0.27404E-02 0.18744E-02
+ 7 -5 0.27215E-02 0.18617E-02 0.27404E-02 0.18744E-02
+ 7 6 0.43108E-05 -0.11780E+00 0.42436E-05 -0.11784E+00
+ 7 -6 0.43108E-05 0.11780E+00 0.42436E-05 0.11784E+00
+ 7 7 -0.47002E-02 -0.32247E-02 -0.46773E-02 -0.32095E-02
+ 7 -7 0.47002E-02 -0.32247E-02 0.46773E-02 -0.32095E-02
+ 8 0 0.52642E-01 0.00000E+00 0.56887E-01 -0.10694E-14
+ 8 1 0.59093E-03 -0.93583E-03 0.52886E-03 -0.83506E-03
+ 8 -1 -0.59093E-03 -0.93583E-03 -0.52886E-03 -0.83506E-03
+ 8 2 0.10441E-03 0.31323E-02 0.11464E-03 0.34713E-02
+ 8 -2 0.10441E-03 -0.31323E-02 0.11464E-03 -0.34713E-02
+ 8 3 -0.88121E-03 -0.12354E-02 -0.11223E-02 -0.16026E-02
+ 8 -3 0.88121E-03 -0.12354E-02 0.11223E-02 -0.16026E-02
+ 8 4 0.19352E-01 0.86412E-05 0.20944E-01 0.86870E-05
+ 8 -4 0.19352E-01 -0.86412E-05 0.20944E-01 -0.86870E-05
+ 8 5 -0.56801E-02 0.85186E-02 -0.61404E-02 0.92034E-02
+ 8 -5 0.56801E-02 0.85186E-02 0.61404E-02 0.92034E-02
+ 8 6 0.32656E-03 -0.14342E-02 0.33088E-03 -0.14899E-02
+ 8 -6 0.32656E-03 0.14342E-02 0.33088E-03 0.14899E-02
+ 8 7 -0.33965E-02 -0.50344E-02 -0.38739E-02 -0.57563E-02
+ 8 -7 0.33965E-02 -0.50344E-02 0.38739E-02 -0.57563E-02
+ 8 8 0.29792E-01 -0.13932E-05 0.32206E-01 -0.21262E-05
+ 8 -8 0.29792E-01 0.13932E-05 0.32206E-01 0.21262E-05
+ 8 1 0.59093E-03 -0.93583E-03 0.52886E-03 -0.83506E-03
+ 8 -1 -0.59093E-03 -0.93583E-03 -0.52886E-03 -0.83506E-03
+ 8 2 0.10441E-03 0.31323E-02 0.11464E-03 0.34713E-02
+ 8 -2 0.10441E-03 -0.31323E-02 0.11464E-03 -0.34713E-02
+ 8 3 -0.88121E-03 -0.12354E-02 -0.11223E-02 -0.16026E-02
+ 8 -3 0.88121E-03 -0.12354E-02 0.11223E-02 -0.16026E-02
+ 8 4 0.19352E-01 0.86412E-05 0.20944E-01 0.86870E-05
+ 8 -4 0.19352E-01 -0.86412E-05 0.20944E-01 -0.86870E-05
+ 8 5 -0.56801E-02 0.85186E-02 -0.61404E-02 0.92034E-02
+ 8 -5 0.56801E-02 0.85186E-02 0.61404E-02 0.92034E-02
+ 8 6 0.32656E-03 -0.14342E-02 0.33088E-03 -0.14899E-02
+ 8 -6 0.32656E-03 0.14342E-02 0.33088E-03 0.14899E-02
+ 8 7 -0.33965E-02 -0.50344E-02 -0.38739E-02 -0.57563E-02
+ 8 -7 0.33965E-02 -0.50344E-02 0.38739E-02 -0.57563E-02
+ 8 8 0.29792E-01 -0.13932E-05 0.32206E-01 -0.21262E-05
+ 8 -8 0.29792E-01 0.13932E-05 0.32206E-01 0.21262E-05
+
+ multipole moments for atom type= 2
+
+ l m original plane wave
+ 0 0 -0.52203E+00 0.00000E+00 0.77848E+00 -0.10245E-14
+ 1 0 -0.16734E-02 0.00000E+00 -0.14127E-02 0.83686E-16
+ 1 1 0.49363E-02 -0.31538E-02 0.40563E-02 -0.25988E-02
+ 1 -1 -0.49363E-02 -0.31538E-02 -0.40563E-02 -0.25988E-02
+ 1 1 0.49363E-02 -0.31538E-02 0.40563E-02 -0.25988E-02
+ 1 -1 -0.49363E-02 -0.31538E-02 -0.40563E-02 -0.25988E-02
+ 2 0 0.52203E-03 0.00000E+00 0.49874E-03 0.12349E-16
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29035E-03 0.58685E-02 -0.27749E-03 0.56344E-02
+ 2 -2 -0.29035E-03 -0.58685E-02 -0.27749E-03 -0.56344E-02
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29035E-03 0.58685E-02 -0.27749E-03 0.56344E-02
+ 2 -2 -0.29035E-03 -0.58685E-02 -0.27749E-03 -0.56344E-02
+ 3 0 0.84952E-02 0.00000E+00 0.82483E-02 -0.46835E-15
+ 3 1 0.10736E-01 -0.72030E-02 0.10357E-01 -0.69547E-02
+ 3 -1 -0.10736E-01 -0.72030E-02 -0.10357E-01 -0.69547E-02
+ 3 2 0.55912E-05 -0.46967E+00 0.47831E-05 -0.46256E+00
+ 3 -2 0.55912E-05 0.46967E+00 0.47831E-05 0.46256E+00
+ 3 3 -0.13842E-01 -0.92682E-02 -0.13355E-01 -0.89520E-02
+ 3 -3 0.13842E-01 -0.92682E-02 0.13355E-01 -0.89520E-02
+ 3 1 0.10736E-01 -0.72030E-02 0.10357E-01 -0.69547E-02
+ 3 -1 -0.10736E-01 -0.72030E-02 -0.10357E-01 -0.69547E-02
+ 3 2 0.55912E-05 -0.46967E+00 0.47831E-05 -0.46256E+00
+ 3 -2 0.55912E-05 0.46967E+00 0.47831E-05 0.46256E+00
+ 3 3 -0.13842E-01 -0.92682E-02 -0.13355E-01 -0.89520E-02
+ 3 -3 0.13842E-01 -0.92682E-02 0.13355E-01 -0.89520E-02
+ 4 0 -0.27309E+00 0.00000E+00 -0.26912E+00 0.25920E-14
+ 4 1 0.34671E-03 -0.37970E-03 0.41296E-03 -0.48733E-03
+ 4 -1 -0.34671E-03 -0.37970E-03 -0.41296E-03 -0.48733E-03
+ 4 2 -0.31491E-03 -0.10925E-02 -0.30580E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10925E-02 -0.30580E-03 0.11522E-02
+ 4 3 0.83822E-03 0.96040E-03 0.10181E-02 0.12477E-02
+ 4 -3 -0.83822E-03 0.96040E-03 -0.10181E-02 0.12477E-02
+ 4 4 -0.16268E+00 -0.85624E-05 -0.16032E+00 -0.80561E-05
+ 4 -4 -0.16268E+00 0.85624E-05 -0.16032E+00 0.80561E-05
+ 4 1 0.34671E-03 -0.37970E-03 0.41296E-03 -0.48733E-03
+ 4 -1 -0.34671E-03 -0.37970E-03 -0.41296E-03 -0.48733E-03
+ 4 2 -0.31491E-03 -0.10925E-02 -0.30580E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10925E-02 -0.30580E-03 0.11522E-02
+ 4 3 0.83822E-03 0.96040E-03 0.10181E-02 0.12477E-02
+ 4 -3 -0.83822E-03 0.96040E-03 -0.10181E-02 0.12477E-02
+ 4 4 -0.16268E+00 -0.85624E-05 -0.16032E+00 -0.80561E-05
+ 4 -4 -0.16268E+00 0.85624E-05 -0.16032E+00 0.80561E-05
+ 5 0 -0.53229E-02 0.00000E+00 -0.52640E-02 -0.23592E-14
+ 5 1 -0.43744E-02 0.27155E-02 -0.42150E-02 0.26121E-02
+ 5 -1 0.43744E-02 0.27155E-02 0.42150E-02 0.26121E-02
+ 5 2 -0.77891E-05 -0.61502E-03 -0.76563E-05 -0.60117E-03
+ 5 -2 -0.77891E-05 0.61502E-03 -0.76563E-05 0.60117E-03
+ 5 3 -0.17820E-01 -0.11793E-01 -0.17488E-01 -0.11572E-01
+ 5 -3 0.17820E-01 -0.11793E-01 0.17488E-01 -0.11572E-01
+ 5 4 0.46737E-02 0.48354E-03 0.45594E-02 0.47257E-03
+ 5 -4 0.46737E-02 -0.48354E-03 0.45594E-02 -0.47257E-03
+ 5 5 0.37237E-02 -0.26169E-02 0.37297E-02 -0.26183E-02
+ 5 -5 -0.37237E-02 -0.26169E-02 -0.37297E-02 -0.26183E-02
+ 5 1 -0.43744E-02 0.27155E-02 -0.42150E-02 0.26121E-02
+ 5 -1 0.43744E-02 0.27155E-02 0.42150E-02 0.26121E-02
+ 5 2 -0.77891E-05 -0.61502E-03 -0.76563E-05 -0.60117E-03
+ 5 -2 -0.77891E-05 0.61502E-03 -0.76563E-05 0.60117E-03
+ 5 3 -0.17820E-01 -0.11793E-01 -0.17488E-01 -0.11572E-01
+ 5 -3 0.17820E-01 -0.11793E-01 0.17488E-01 -0.11572E-01
+ 5 4 0.46737E-02 0.48354E-03 0.45594E-02 0.47257E-03
+ 5 -4 0.46737E-02 -0.48354E-03 0.45594E-02 -0.47257E-03
+ 5 5 0.37237E-02 -0.26169E-02 0.37297E-02 -0.26183E-02
+ 5 -5 -0.37237E-02 -0.26169E-02 -0.37297E-02 -0.26183E-02
+ 6 0 0.10281E+00 0.00000E+00 0.10175E+00 0.23694E-14
+ 6 1 -0.64039E-02 0.97176E-02 -0.63488E-02 0.96356E-02
+ 6 -1 0.64039E-02 0.97176E-02 0.63488E-02 0.96356E-02
+ 6 2 0.11860E-03 -0.60791E-02 0.11752E-03 -0.60171E-02
+ 6 -2 0.11860E-03 0.60791E-02 0.11752E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62284E-02 -0.42489E-02 -0.61697E-02
+ 6 -3 0.42897E-02 -0.62284E-02 0.42489E-02 -0.61697E-02
+ 6 4 -0.19311E+00 -0.55885E-05 -0.19113E+00 -0.56943E-05
+ 6 -4 -0.19311E+00 0.55885E-05 -0.19113E+00 0.56943E-05
+ 6 5 -0.97095E-02 0.14433E-01 -0.96204E-02 0.14304E-01
+ 6 -5 0.97095E-02 0.14433E-01 0.96204E-02 0.14304E-01
+ 6 6 0.17553E-03 -0.20772E-02 0.17391E-03 -0.20571E-02
+ 6 -6 0.17553E-03 0.20772E-02 0.17391E-03 0.20571E-02
+ 6 1 -0.64039E-02 0.97176E-02 -0.63488E-02 0.96356E-02
+ 6 -1 0.64039E-02 0.97176E-02 0.63488E-02 0.96356E-02
+ 6 2 0.11860E-03 -0.60791E-02 0.11752E-03 -0.60171E-02
+ 6 -2 0.11860E-03 0.60791E-02 0.11752E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62284E-02 -0.42489E-02 -0.61697E-02
+ 6 -3 0.42897E-02 -0.62284E-02 0.42489E-02 -0.61697E-02
+ 6 4 -0.19311E+00 -0.55885E-05 -0.19113E+00 -0.56943E-05
+ 6 -4 -0.19311E+00 0.55885E-05 -0.19113E+00 0.56943E-05
+ 6 5 -0.97095E-02 0.14433E-01 -0.96204E-02 0.14304E-01
+ 6 -5 0.97095E-02 0.14433E-01 0.96204E-02 0.14304E-01
+ 6 6 0.17553E-03 -0.20772E-02 0.17391E-03 -0.20571E-02
+ 6 -6 0.17553E-03 0.20772E-02 0.17391E-03 0.20571E-02
+ 7 0 -0.24634E-02 0.00000E+00 -0.24470E-02 -0.37771E-15
+ 7 1 -0.51588E-02 0.35464E-02 -0.51448E-02 0.35370E-02
+ 7 -1 0.51588E-02 0.35464E-02 0.51448E-02 0.35370E-02
+ 7 2 -0.24077E-05 0.12873E+00 -0.23975E-05 0.12878E+00
+ 7 -2 -0.24077E-05 -0.12873E+00 -0.23975E-05 -0.12878E+00
+ 7 3 0.12555E-02 0.85878E-03 0.12398E-02 0.84840E-03
+ 7 -3 -0.12555E-02 0.85878E-03 -0.12398E-02 0.84840E-03
+ 7 4 -0.24427E-02 0.36109E-03 -0.24432E-02 0.36198E-03
+ 7 -4 -0.24427E-02 -0.36109E-03 -0.24432E-02 -0.36198E-03
+ 7 5 0.27233E-02 -0.18617E-02 0.27423E-02 -0.18744E-02
+ 7 -5 -0.27233E-02 -0.18617E-02 -0.27423E-02 -0.18744E-02
+ 7 6 -0.43803E-05 0.11780E+00 -0.43125E-05 0.11784E+00
+ 7 -6 -0.43803E-05 -0.11780E+00 -0.43125E-05 -0.11784E+00
+ 7 7 0.47002E-02 0.32245E-02 0.46773E-02 0.32093E-02
+ 7 -7 -0.47002E-02 0.32245E-02 -0.46773E-02 0.32093E-02
+ 7 1 -0.51588E-02 0.35464E-02 -0.51448E-02 0.35370E-02
+ 7 -1 0.51588E-02 0.35464E-02 0.51448E-02 0.35370E-02
+ 7 2 -0.24077E-05 0.12873E+00 -0.23975E-05 0.12878E+00
+ 7 -2 -0.24077E-05 -0.12873E+00 -0.23975E-05 -0.12878E+00
+ 7 3 0.12555E-02 0.85878E-03 0.12398E-02 0.84840E-03
+ 7 -3 -0.12555E-02 0.85878E-03 -0.12398E-02 0.84840E-03
+ 7 4 -0.24427E-02 0.36109E-03 -0.24432E-02 0.36198E-03
+ 7 -4 -0.24427E-02 -0.36109E-03 -0.24432E-02 -0.36198E-03
+ 7 5 0.27233E-02 -0.18617E-02 0.27423E-02 -0.18744E-02
+ 7 -5 -0.27233E-02 -0.18617E-02 -0.27423E-02 -0.18744E-02
+ 7 6 -0.43803E-05 0.11780E+00 -0.43125E-05 0.11784E+00
+ 7 -6 -0.43803E-05 -0.11780E+00 -0.43125E-05 -0.11784E+00
+ 7 7 0.47002E-02 0.32245E-02 0.46773E-02 0.32093E-02
+ 7 -7 -0.47002E-02 0.32245E-02 -0.46773E-02 0.32093E-02
+ 8 0 0.52642E-01 0.00000E+00 0.56887E-01 -0.10045E-13
+ 8 1 0.59091E-03 -0.93639E-03 0.52884E-03 -0.83566E-03
+ 8 -1 -0.59091E-03 -0.93639E-03 -0.52884E-03 -0.83566E-03
+ 8 2 0.10447E-03 0.31325E-02 0.11473E-03 0.34716E-02
+ 8 -2 0.10447E-03 -0.31325E-02 0.11473E-03 -0.34716E-02
+ 8 3 -0.88123E-03 -0.12358E-02 -0.11223E-02 -0.16031E-02
+ 8 -3 0.88123E-03 -0.12358E-02 0.11223E-02 -0.16031E-02
+ 8 4 0.19352E-01 0.87883E-05 0.20944E-01 0.88496E-05
+ 8 -4 0.19352E-01 -0.87883E-05 0.20944E-01 -0.88496E-05
+ 8 5 -0.56801E-02 0.85179E-02 -0.61404E-02 0.92027E-02
+ 8 -5 0.56801E-02 0.85179E-02 0.61404E-02 0.92027E-02
+ 8 6 0.32691E-03 -0.14344E-02 0.33123E-03 -0.14900E-02
+ 8 -6 0.32691E-03 0.14344E-02 0.33123E-03 0.14900E-02
+ 8 7 -0.33965E-02 -0.50330E-02 -0.38739E-02 -0.57549E-02
+ 8 -7 0.33965E-02 -0.50330E-02 0.38739E-02 -0.57549E-02
+ 8 8 0.29792E-01 -0.14592E-05 0.32206E-01 -0.21945E-05
+ 8 -8 0.29792E-01 0.14592E-05 0.32206E-01 0.21945E-05
+ 8 1 0.59091E-03 -0.93639E-03 0.52884E-03 -0.83566E-03
+ 8 -1 -0.59091E-03 -0.93639E-03 -0.52884E-03 -0.83566E-03
+ 8 2 0.10447E-03 0.31325E-02 0.11473E-03 0.34716E-02
+ 8 -2 0.10447E-03 -0.31325E-02 0.11473E-03 -0.34716E-02
+ 8 3 -0.88123E-03 -0.12358E-02 -0.11223E-02 -0.16031E-02
+ 8 -3 0.88123E-03 -0.12358E-02 0.11223E-02 -0.16031E-02
+ 8 4 0.19352E-01 0.87883E-05 0.20944E-01 0.88496E-05
+ 8 -4 0.19352E-01 -0.87883E-05 0.20944E-01 -0.88496E-05
+ 8 5 -0.56801E-02 0.85179E-02 -0.61404E-02 0.92027E-02
+ 8 -5 0.56801E-02 0.85179E-02 0.61404E-02 0.92027E-02
+ 8 6 0.32691E-03 -0.14344E-02 0.33123E-03 -0.14900E-02
+ 8 -6 0.32691E-03 0.14344E-02 0.33123E-03 0.14900E-02
+ 8 7 -0.33965E-02 -0.50330E-02 -0.38739E-02 -0.57549E-02
+ 8 -7 0.33965E-02 -0.50330E-02 0.38739E-02 -0.57549E-02
+ 8 8 0.29792E-01 -0.14592E-05 0.32206E-01 -0.21945E-05
+ 8 -8 0.29792E-01 0.14592E-05 0.32206E-01 0.21945E-05
+
+ integral of pseudo charge density inside the slab= 0.000000 0.000000
+
+ coulomb potential in the interstitial region:
+
+ density-coulomb potential integrals
+
+
+ interstitial : 0.7807210992
+
+ muffin tin spheres : -845.1833311640
+
+ total density-coulomb potenti -844.4026100648
+ wrtdop title:alpha Si ordered*
+
+ interstitial potential average (vbar) = -0.027906
+
+ 999idsprs in starting of nmtxad= 0
+
+ density-effective potential integrals for spin 1
+
+
+ interstitial : -0.4749448222
+
+ muffin tin spheres : -897.8378393510
+
+ total density-effective poten -898.3127841731
+
+ charge density-energy density integrals
+
+
+ interstitial : -0.9795633321
+
+ muffin tin spheres : -40.7649507803
+
+ total charge density-energy d -41.7445141124
+ vgen: pottot deleted
+ wrtdop title:alpha Si ordered*
+ IT= 15 ISEC1= 99 standard diagonalization
+ Atom 1 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 1 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 1 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 1 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+ Atom 2 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 2 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 2 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 2 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+
+
+ wavefunction parameters for atom type 1:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13409 4.7800588E-01 -2.4465366E-01 2 -3.1232929E-01 -7.4530269E-01 2 1.0766710E-01 4.3267158E-01
+ 1 0.04999 -5.5348712E-01 9.9418242E-02 1 2.6599577E-01 7.3396795E-01 2 7.9521943E-02 4.3268664E-01
+ 2 0.24387 6.4439219E-01 1.6344256E-01 0 -2.3289853E-01 -7.3053287E-01 1 6.5178938E-02 4.3268414E-01
+ 3 0.41164 8.3800007E-01 7.5544845E-01 0 -1.2158489E-01 -6.2593055E-01 1 1.3122242E-02 4.3267873E-01
+ 4 0.41164 9.7736354E-01 1.4626809E+00 0 -8.2132586E-02 -5.6560526E-01 1 4.9166923E-03 4.3266820E-01
+ 5 0.41164 1.0889890E+00 2.2153832E+00 0 -6.1660944E-02 -5.2273998E-01 1 2.3795468E-03 4.3265549E-01
+ 6 0.41164 1.1859741E+00 3.0206232E+00 0 -4.8925249E-02 -4.8940792E-01 1 1.3189789E-03 4.3264038E-01
+ 7 0.41164 1.2734321E+00 3.8786657E+00 0 -4.0219931E-02 -4.6223314E-01 1 7.9808738E-04 4.3262283E-01
+ 8 0.41164 1.3539864E+00 4.7881050E+00 0 -3.3904804E-02 -4.3940067E-01 1 5.1413446E-04 4.3260278E-01
+
+
+ wavefunction parameters for atom type 2:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13409 4.7800588E-01 -2.4465367E-01 2 -3.1232930E-01 -7.4530269E-01 2 1.0766710E-01 4.3267158E-01
+ 1 0.04999 -5.5348712E-01 9.9418251E-02 1 2.6599578E-01 7.3396795E-01 2 7.9521945E-02 4.3268664E-01
+ 2 0.24387 6.4439219E-01 1.6344255E-01 0 -2.3289853E-01 -7.3053287E-01 1 6.5178940E-02 4.3268414E-01
+ 3 0.41164 8.3800006E-01 7.5544844E-01 0 -1.2158489E-01 -6.2593055E-01 1 1.3122243E-02 4.3267873E-01
+ 4 0.41164 9.7736354E-01 1.4626809E+00 0 -8.2132587E-02 -5.6560526E-01 1 4.9166924E-03 4.3266820E-01
+ 5 0.41164 1.0889890E+00 2.2153832E+00 0 -6.1660944E-02 -5.2273998E-01 1 2.3795468E-03 4.3265549E-01
+ 6 0.41164 1.1859741E+00 3.0206232E+00 0 -4.8925250E-02 -4.8940792E-01 1 1.3189789E-03 4.3264038E-01
+ 7 0.41164 1.2734321E+00 3.8786657E+00 0 -4.0219931E-02 -4.6223314E-01 1 7.9808738E-04 4.3262283E-01
+ 8 0.41164 1.3539864E+00 4.7881050E+00 0 -3.3904804E-02 -4.3940067E-01 1 5.1413446E-04 4.3260278E-01
+
+
+ k=( 0.444444 0.444444 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153280 -0.031293 0.159306 0.163882 0.258587
+ 0.324574 0.329870 0.487745
+
+
+ k=( 0.333333 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155807 -0.016636 0.134401 0.147133 0.282764
+ 0.327031 0.355424 0.456842
+
+
+ k=( 0.222222 0.444444 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149604 -0.001541 0.095572 0.126844 0.263607
+ 0.363102 0.395648 0.410692
+
+
+ k=( 0.111111 0.444444 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133882 -0.013596 0.094257 0.110453 0.240047
+ 0.284585 0.479228 0.481202
+
+
+ k=( 0.000000 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109044 -0.046474 0.102274 0.107596 0.228001
+ 0.244450 0.544473 0.545265
+
+
+ k=( -0.111111 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085594 -0.069896 0.085730 0.103582 0.233510
+ 0.270559 0.542643 0.551618
+
+
+ k=( 0.222222 0.555556 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107770 -0.042866 0.061525 0.114177 0.246329
+ 0.342994 0.468496 0.471697
+
+
+ k=( 0.333333 0.555556 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128235 -0.032822 0.076669 0.132190 0.268738
+ 0.386840 0.397743 0.434831
+
+
+ k=( 0.555556 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143573 -0.035778 0.125162 0.151858 0.282834
+ 0.327785 0.346526 0.501226
+
+
+ k=( 0.444444 0.333333 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155848 -0.016444 0.132471 0.148931 0.283239
+ 0.328016 0.353720 0.455743
+
+
+ k=( 0.333333 0.333333 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165140 -0.000120 0.121288 0.166961 0.290187
+ 0.336918 0.339240 0.476509
+
+
+ k=( 0.222222 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164629 0.017667 0.096393 0.146835 0.304000
+ 0.336244 0.384323 0.403148
+
+
+ k=( 0.111111 0.333333 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153777 0.012629 0.094953 0.119002 0.273270
+ 0.310800 0.402721 0.466475
+
+
+ k=( 0.000000 0.333333 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132897 -0.016358 0.090604 0.115990 0.245257
+ 0.279235 0.479960 0.483708
+
+
+ k=( -0.111111 0.333333 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104154 -0.048509 0.083709 0.094294 0.265639
+ 0.279963 0.470633 0.535967
+
+
+ k=( -0.222222 0.333333 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.090022 -0.059316 0.061330 0.092609 0.277041
+ 0.343700 0.449012 0.458083
+
+
+ k=( 0.666667 0.333333 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114369 -0.035890 0.057317 0.109589 0.294950
+ 0.369553 0.431858 0.447727
+
+
+ k=( 0.555556 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138135 -0.025713 0.090673 0.132751 0.308919
+ 0.319094 0.402803 0.446686
+
+
+ k=( 0.444444 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149664 -0.001050 0.093756 0.128137 0.264890
+ 0.361787 0.395654 0.409422
+
+
+ k=( 0.333333 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164637 0.017880 0.095589 0.147519 0.304347
+ 0.337081 0.383680 0.401195
+
+
+ k=( 0.222222 0.222222 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169430 0.026843 0.085213 0.166317 0.303689
+ 0.364729 0.374785 0.419056
+
+
+ k=( 0.111111 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163615 0.011823 0.100896 0.146666 0.310878
+ 0.335967 0.378024 0.407317
+
+
+ k=( 0.000000 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147500 -0.009116 0.094899 0.132985 0.270626
+ 0.356049 0.397572 0.412258
+
+
+ k=( -0.111111 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122437 -0.030788 0.069179 0.113230 0.291024
+ 0.346659 0.390282 0.479096
+
+
+ k=( -0.222222 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093423 -0.055017 0.059246 0.085568 0.343711
+ 0.355316 0.374634 0.436209
+
+
+ k=( 0.666667 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097547 -0.048784 0.061523 0.080911 0.346072
+ 0.350041 0.373358 0.440554
+
+
+ k=( 0.555556 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125937 -0.022156 0.070718 0.105886 0.286354
+ 0.351668 0.385263 0.480628
+
+
+ k=( 0.444444 0.111111 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133913 -0.013404 0.092962 0.111508 0.241158
+ 0.283572 0.478323 0.480871
+
+
+ k=( 0.333333 0.111111 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153753 0.012445 0.095195 0.118980 0.273444
+ 0.310524 0.402767 0.466291
+
+
+ k=( 0.222222 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163587 0.011512 0.101809 0.146042 0.310476
+ 0.335206 0.378640 0.409064
+
+
+ k=( 0.111111 0.111111 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163011 -0.008656 0.128772 0.164607 0.292702
+ 0.338562 0.348910 0.472761
+
+
+ k=( 0.000000 0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152470 -0.026481 0.133393 0.154507 0.287827
+ 0.333143 0.355790 0.449996
+
+
+ k=( -0.111111 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133329 -0.037373 0.089779 0.141346 0.310583
+ 0.328710 0.400404 0.440718
+
+
+ k=( -0.222222 0.111111 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108135 -0.047597 0.056391 0.116496 0.300711
+ 0.373507 0.424562 0.444467
+
+
+ k=( 0.666667 0.111111 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083651 -0.066855 0.057418 0.097685 0.282997
+ 0.337841 0.447238 0.458981
+
+
+ k=( 0.555556 0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105951 -0.045297 0.084656 0.091510 0.267532
+ 0.278610 0.465143 0.535450
+
+
+ k=( 0.444444 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108899 -0.046773 0.103235 0.106873 0.228438
+ 0.243916 0.544599 0.545104
+
+
+ k=( 0.333333 0.000000 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132760 -0.016957 0.092067 0.115205 0.244238
+ 0.279979 0.479889 0.485021
+
+
+ k=( 0.222222 0.000000 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147393 -0.009745 0.096561 0.132041 0.269259
+ 0.357131 0.397360 0.413956
+
+
+ k=( 0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152410 -0.026706 0.134675 0.153442 0.287354
+ 0.331573 0.358003 0.451120
+
+
+ k=( 0.000000 0.000000 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148642 -0.042575 0.160062 0.169132 0.262150
+ 0.326410 0.337164 0.491927
+
+
+ k=( -0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137974 -0.048174 0.125660 0.158291 0.287067
+ 0.332373 0.348737 0.505690
+
+
+ k=( 0.222222 0.000000 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122505 -0.045135 0.077910 0.137676 0.274764
+ 0.388984 0.399608 0.428465
+
+
+ k=( 0.333333 0.000000 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102677 -0.051272 0.059867 0.119117 0.252256
+ 0.337270 0.468608 0.474212
+
+
+ k=( 0.555556 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.078474 -0.077363 0.081258 0.108248 0.239502
+ 0.264779 0.538562 0.551413
+
+
+ k=( 0.444444 -0.111111 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084109 -0.071571 0.084954 0.104556 0.234726
+ 0.269327 0.541743 0.551730
+
+
+ k=( 0.333333 -0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103600 -0.049506 0.084206 0.094377 0.265845
+ 0.279578 0.471764 0.536105
+
+
+ k=( 0.222222 -0.111111 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122129 -0.031676 0.069958 0.113224 0.289558
+ 0.347963 0.391349 0.479274
+
+
+ k=( 0.111111 -0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133163 -0.037753 0.089737 0.141735 0.309839
+ 0.329372 0.400208 0.441880
+
+
+ k=( 0.000000 -0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137915 -0.048240 0.124477 0.159654 0.287522
+ 0.333934 0.346263 0.505543
+
+
+ k=( 0.111111 0.111111 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138153 -0.047979 0.130465 0.152824 0.285868
+ 0.330286 0.353447 0.506323
+
+
+ k=( 0.222222 0.111111 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133849 -0.036787 0.095366 0.134739 0.313951
+ 0.321067 0.407414 0.441289
+
+
+ k=( 0.333333 0.111111 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123242 -0.029372 0.072701 0.108563 0.290730
+ 0.347842 0.386361 0.483788
+
+
+ k=( 0.444444 0.111111 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105166 -0.046751 0.084807 0.092220 0.266954
+ 0.278934 0.467494 0.535857
+
+
+ k=( 0.555556 0.222222 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107504 -0.043139 0.060397 0.115273 0.247610
+ 0.341744 0.466893 0.471877
+
+
+ k=( 0.333333 -0.222222 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088828 -0.060830 0.060608 0.093662 0.278259
+ 0.342445 0.448234 0.458743
+
+
+ k=( 0.222222 -0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092355 -0.056556 0.059054 0.086289 0.344310
+ 0.355083 0.375080 0.435353
+
+
+ k=( 0.111111 -0.222222 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107761 -0.048133 0.055891 0.117151 0.302189
+ 0.371762 0.424121 0.444565
+
+
+ k=( 0.000000 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122418 -0.045102 0.076694 0.138745 0.276222
+ 0.388455 0.397627 0.428199
+
+
+ k=( 0.111111 0.222222 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133844 -0.036652 0.093967 0.136107 0.313706
+ 0.322507 0.405715 0.440282
+
+
+ k=( 0.222222 0.222222 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139156 -0.021638 0.074186 0.147350 0.284874
+ 0.388294 0.391059 0.464109
+
+
+ k=( 0.333333 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136452 -0.012567 0.062918 0.127526 0.315591
+ 0.353309 0.384294 0.457796
+
+
+ k=( 0.444444 0.222222 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125404 -0.023438 0.069405 0.108331 0.285807
+ 0.351643 0.387931 0.477879
+
+
+ k=( 0.555556 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128116 -0.032855 0.075274 0.133560 0.270061
+ 0.385933 0.396245 0.434509
+
+
+ k=( 0.333333 0.666667 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114055 -0.036412 0.056700 0.110434 0.296334
+ 0.367917 0.431056 0.448197
+
+
+ k=( 0.222222 0.666667 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096830 -0.049910 0.060978 0.081911 0.344986
+ 0.351752 0.373606 0.439645
+
+
+ k=( 0.111111 0.666667 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082090 -0.068550 0.056669 0.098526 0.284299
+ 0.336622 0.447320 0.458708
+
+
+ k=( 0.000000 0.333333 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102599 -0.051145 0.058677 0.119961 0.253650
+ 0.336088 0.467520 0.473761
+
+
+ k=( 0.111111 0.333333 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123269 -0.029057 0.071175 0.109777 0.291967
+ 0.346539 0.386542 0.482353
+
+
+ k=( 0.222222 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136471 -0.012477 0.062848 0.127497 0.315710
+ 0.352931 0.384607 0.458046
+
+
+ k=( 0.333333 0.333333 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141151 -0.014450 0.068537 0.148211 0.285077
+ 0.382633 0.384140 0.470155
+
+
+ k=( 0.444444 0.333333 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137818 -0.026205 0.087742 0.136429 0.306868
+ 0.323337 0.398963 0.446858
+
+
+ k=( 0.444444 0.555556 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143519 -0.035838 0.123536 0.153718 0.283274
+ 0.328614 0.344756 0.501150
+
+
+ k=( 0.333333 0.555556 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138010 -0.026039 0.090513 0.133232 0.307766
+ 0.320180 0.402669 0.447782
+
+
+ k=( 0.222222 0.555556 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125739 -0.022825 0.071412 0.105803 0.284926
+ 0.353161 0.386201 0.480745
+
+
+ k=( 0.111111 0.555556 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105703 -0.045728 0.084051 0.092346 0.266685
+ 0.279404 0.466263 0.535482
+
+
+ k=( 0.000000 0.555556 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079463 -0.076274 0.080299 0.108986 0.240824
+ 0.263607 0.537596 0.551238
+
+
+ k=( 0.111111 0.444444 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105311 -0.046454 0.084192 0.092632 0.266418
+ 0.279550 0.467439 0.535665
+
+
+ k=( 0.222222 0.444444 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125473 -0.023463 0.070731 0.107041 0.284672
+ 0.353135 0.387540 0.479334
+
+
+ k=( 0.333333 0.444444 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137851 -0.026285 0.089041 0.135067 0.306831
+ 0.322233 0.400715 0.447878
+
+
+ k=( 0.444444 0.444444 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143466 -0.035899 0.122144 0.155322 0.283736
+ 0.329990 0.342428 0.501109
+
+
+ k=( 0.444444 0.444444 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155892 -0.016240 0.130911 0.150326 0.283726
+ 0.329357 0.351648 0.454679
+
+
+ k=( 0.333333 0.444444 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165242 0.000192 0.122443 0.165163 0.289830
+ 0.335665 0.341500 0.475885
+
+
+ k=( 0.222222 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164788 0.018348 0.097308 0.144991 0.304808
+ 0.334404 0.384424 0.404723
+
+
+ k=( 0.111111 0.444444 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154000 0.013880 0.094611 0.118036 0.273641
+ 0.310805 0.401369 0.466704
+
+
+ k=( 0.000000 0.444444 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133200 -0.015303 0.089611 0.116052 0.245471
+ 0.279251 0.479041 0.482459
+
+
+ k=( -0.111111 0.444444 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104551 -0.047804 0.083595 0.094014 0.265900
+ 0.279803 0.469520 0.535942
+
+
+ k=( -0.222222 0.444444 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.089973 -0.059387 0.061361 0.092607 0.277035
+ 0.343677 0.449398 0.457782
+
+
+ k=( 0.666667 0.444444 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114248 -0.036042 0.056784 0.110244 0.294847
+ 0.370480 0.432309 0.446762
+
+
+ k=( 0.555556 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138107 -0.025617 0.089279 0.134173 0.308806
+ 0.320382 0.400949 0.445762
+
+
+ k=( 0.444444 0.333333 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165343 0.000488 0.123798 0.163160 0.289509
+ 0.335413 0.342741 0.475631
+
+
+ k=( 0.333333 0.333333 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179955 0.017494 0.165430 0.170026 0.265770
+ 0.329473 0.334653 0.490746
+
+
+ k=( 0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184128 0.039434 0.149050 0.150888 0.287487
+ 0.330615 0.364860 0.405025
+
+
+ k=( 0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177346 0.049581 0.122922 0.130338 0.258633
+ 0.324892 0.404632 0.417088
+
+
+ k=( 0.000000 0.333333 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159802 0.022411 0.115980 0.121805 0.233467
+ 0.280593 0.469580 0.469776
+
+
+ k=( -0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133000 -0.016614 0.097150 0.110278 0.239474
+ 0.284374 0.480995 0.485834
+
+
+ k=( -0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105505 -0.047359 0.064120 0.113990 0.246102
+ 0.342963 0.472600 0.473835
+
+
+ k=( 0.666667 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113788 -0.036122 0.048697 0.126521 0.260438
+ 0.422336 0.445171 0.458716
+
+
+ k=( 0.555556 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141791 -0.012877 0.070034 0.145328 0.282338
+ 0.384274 0.386877 0.469621
+
+
+ k=( 0.444444 0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164954 0.019223 0.097526 0.143721 0.306107
+ 0.333273 0.383823 0.404408
+
+
+ k=( 0.333333 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184173 0.039813 0.147100 0.152355 0.287879
+ 0.331819 0.363324 0.403749
+
+
+ k=( 0.222222 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192884 0.061210 0.130109 0.182530 0.301669
+ 0.331814 0.343424 0.428950
+
+
+ k=( 0.111111 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190425 0.068445 0.120694 0.162155 0.293323
+ 0.343531 0.367199 0.388893
+
+
+ k=( 0.000000 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176847 0.045023 0.121117 0.136666 0.261649
+ 0.321076 0.406677 0.419208
+
+
+ k=( -0.111111 0.222222 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153114 0.009247 0.094915 0.122634 0.272164
+ 0.310652 0.406595 0.466407
+
+
+ k=( -0.222222 0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123458 -0.029092 0.073796 0.107952 0.284146
+ 0.353731 0.389930 0.482812
+
+
+ k=( 0.666667 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112090 -0.040960 0.059641 0.110144 0.294606
+ 0.374914 0.427905 0.446673
+
+
+ k=( 0.555556 0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137459 -0.009255 0.062825 0.124924 0.312878
+ 0.354257 0.384567 0.458718
+
+
+ k=( 0.444444 0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154198 0.014942 0.094667 0.116882 0.274210
+ 0.310538 0.400055 0.466812
+
+
+ k=( 0.333333 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177389 0.050157 0.120952 0.131627 0.259417
+ 0.324342 0.404276 0.416168
+
+
+ k=( 0.222222 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190419 0.068308 0.120821 0.162226 0.293366
+ 0.343601 0.366988 0.388700
+
+
+ k=( 0.111111 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192328 0.054805 0.136638 0.180968 0.304775
+ 0.338634 0.343311 0.424773
+
+
+ k=( 0.000000 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183023 0.031759 0.148599 0.157987 0.292631
+ 0.335467 0.365892 0.398123
+
+
+ k=( -0.111111 0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163130 0.010042 0.097844 0.152275 0.307976
+ 0.341568 0.378026 0.402932
+
+
+ k=( -0.222222 0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134954 -0.016978 0.062470 0.131468 0.319248
+ 0.351893 0.384171 0.457563
+
+
+ k=( -0.333333 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110399 -0.043525 0.056505 0.114243 0.301356
+ 0.366967 0.425534 0.447141
+
+
+ k=( 0.555556 0.111111 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124659 -0.025411 0.070247 0.108238 0.291132
+ 0.347244 0.384765 0.481651
+
+
+ k=( 0.444444 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133365 -0.014866 0.090096 0.115324 0.244656
+ 0.280031 0.477997 0.482593
+
+
+ k=( 0.333333 0.000000 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159777 0.022183 0.117037 0.121039 0.233610
+ 0.280342 0.469421 0.469774
+
+
+ k=( 0.222222 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176778 0.044154 0.123013 0.135868 0.261023
+ 0.321240 0.406709 0.420386
+
+
+ k=( 0.111111 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182968 0.031328 0.149454 0.157749 0.292275
+ 0.333798 0.367735 0.399377
+
+
+ k=( 0.000000 0.000000 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178115 0.008604 0.166629 0.175732 0.269637
+ 0.331314 0.341725 0.491544
+
+
+ k=( -0.111111 0.000000 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162683 -0.009542 0.124821 0.170477 0.293524
+ 0.337840 0.346801 0.472836
+
+
+ k=( -0.222222 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138136 -0.023823 0.071682 0.151758 0.288538
+ 0.384208 0.389057 0.464700
+
+
+ k=( -0.333333 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109295 -0.044115 0.046715 0.132230 0.266722
+ 0.415435 0.438916 0.463376
+
+
+ k=( 0.555556 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104479 -0.047959 0.058123 0.119249 0.252409
+ 0.337213 0.465623 0.473207
+
+
+ k=( 0.444444 -0.111111 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104399 -0.048105 0.084091 0.093719 0.266397
+ 0.279225 0.469580 0.536137
+
+
+ k=( 0.333333 -0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132729 -0.017453 0.096829 0.111275 0.240381
+ 0.283324 0.481175 0.486571
+
+
+ k=( 0.222222 -0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152865 0.007938 0.095382 0.123557 0.271986
+ 0.310365 0.407913 0.466322
+
+
+ k=( 0.111111 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162937 0.009100 0.097909 0.153348 0.306887
+ 0.342393 0.378607 0.403296
+
+
+ k=( 0.000000 -0.111111 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162570 -0.009867 0.123863 0.172065 0.293887
+ 0.337997 0.345646 0.473876
+
+
+ k=( -0.111111 -0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152246 -0.027307 0.140467 0.148116 0.286032
+ 0.328672 0.362720 0.454685
+
+
+ k=( -0.222222 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133385 -0.037816 0.094804 0.136256 0.310380
+ 0.324328 0.406609 0.445201
+
+
+ k=( -0.333333 -0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108583 -0.047209 0.058487 0.114140 0.301113
+ 0.370239 0.422497 0.447633
+
+
+ k=( 0.555556 -0.111111 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083395 -0.067170 0.057490 0.097690 0.282977
+ 0.337792 0.448018 0.458424
+
+
+ k=( 0.444444 -0.222222 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088684 -0.061033 0.060688 0.093661 0.278242
+ 0.342388 0.449161 0.458042
+
+
+ k=( 0.333333 -0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104363 -0.049256 0.063857 0.115020 0.247307
+ 0.341734 0.472433 0.474597
+
+
+ k=( 0.222222 -0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122674 -0.030973 0.073576 0.109420 0.285130
+ 0.352538 0.391039 0.482510
+
+
+ k=( 0.111111 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134411 -0.018594 0.062594 0.132594 0.320794
+ 0.351366 0.383891 0.457177
+
+
+ k=( 0.000000 -0.222222 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137785 -0.024605 0.071064 0.152979 0.290016
+ 0.382936 0.388094 0.465350
+
+
+ k=( -0.111111 -0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133214 -0.038061 0.093392 0.137983 0.309634
+ 0.326188 0.404725 0.445343
+
+
+ k=( -0.222222 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122824 -0.045128 0.082077 0.133679 0.271007
+ 0.391012 0.403928 0.430089
+
+
+ k=( 0.333333 0.222222 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109667 -0.045664 0.060485 0.111616 0.297233
+ 0.374787 0.423395 0.448088
+
+
+ k=( 0.444444 0.222222 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095829 -0.051523 0.060923 0.082662 0.346738
+ 0.350135 0.374228 0.438978
+
+
+ k=( 0.444444 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113798 -0.036747 0.055686 0.111721 0.296094
+ 0.369752 0.431889 0.446563
+
+
+ k=( 0.333333 0.666667 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112913 -0.037785 0.048356 0.127706 0.261714
+ 0.420651 0.443800 0.459536
+
+
+ k=( 0.222222 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110824 -0.043344 0.059440 0.111560 0.295810
+ 0.375747 0.426169 0.446189
+
+
+ k=( 0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109068 -0.045931 0.056431 0.115460 0.302661
+ 0.367683 0.424100 0.446359
+
+
+ k=( 0.000000 -0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108326 -0.045730 0.046400 0.133159 0.268135
+ 0.414053 0.437542 0.465294
+
+
+ k=( -0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108125 -0.047793 0.057406 0.115404 0.302548
+ 0.369340 0.422580 0.446584
+
+
+ k=( 0.222222 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109580 -0.045713 0.059889 0.112240 0.297179
+ 0.375650 0.423878 0.446952
+
+
+ k=( 0.333333 0.333333 0.666667): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112016 -0.039462 0.048082 0.128773 0.263092
+ 0.418865 0.442330 0.460886
+
+
+ k=( 0.444444 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113481 -0.037276 0.055159 0.112464 0.297568
+ 0.368012 0.430947 0.447254
+
+
+ k=( 0.444444 0.555556 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137948 -0.025862 0.087824 0.136011 0.307740
+ 0.322522 0.399064 0.445837
+
+
+ k=( 0.333333 0.555556 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141473 -0.013650 0.069227 0.146837 0.283645
+ 0.383206 0.385806 0.469673
+
+
+ k=( 0.222222 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136978 -0.010819 0.062755 0.126258 0.314234
+ 0.353536 0.384705 0.458491
+
+
+ k=( 0.111111 0.555556 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123985 -0.027071 0.069940 0.109631 0.292162
+ 0.346217 0.385761 0.481285
+
+
+ k=( 0.000000 0.555556 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103528 -0.049458 0.057802 0.120028 0.253727
+ 0.336051 0.465992 0.473313
+
+
+ k=( -0.111111 0.555556 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.081969 -0.068693 0.056696 0.098529 0.284291
+ 0.336604 0.447606 0.458506
+
+
+ k=( 0.222222 0.444444 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095971 -0.051269 0.060717 0.082731 0.345462
+ 0.351663 0.374045 0.438830
+
+
+ k=( 0.333333 0.444444 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113617 -0.037092 0.055643 0.111830 0.297708
+ 0.367101 0.430570 0.447921
+
+
+ k=( 0.555556 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128005 -0.032871 0.073974 0.134789 0.271486
+ 0.385174 0.394438 0.434305
+
+
+ k=( 0.444444 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149732 -0.000503 0.092026 0.129261 0.266251
+ 0.360339 0.396090 0.407818
+
+
+ k=( 0.333333 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164808 0.018814 0.095613 0.146384 0.305534
+ 0.336027 0.383081 0.400937
+
+
+ k=( 0.222222 0.444444 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169704 0.028586 0.084911 0.164768 0.302281
+ 0.366318 0.374107 0.419601
+
+
+ k=( 0.111111 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164006 0.013941 0.099870 0.145729 0.310660
+ 0.335164 0.378561 0.405937
+
+
+ k=( 0.000000 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148038 -0.006921 0.092898 0.133194 0.270733
+ 0.356016 0.397208 0.410330
+
+
+ k=( -0.111111 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123161 -0.028840 0.068015 0.113078 0.291177
+ 0.346343 0.389545 0.477969
+
+
+ k=( -0.222222 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094307 -0.053729 0.059536 0.084838 0.343380
+ 0.355081 0.374331 0.437167
+
+
+ k=( 0.666667 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097470 -0.048929 0.061661 0.080857 0.347690
+ 0.348287 0.373449 0.440649
+
+
+ k=( 0.555556 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125887 -0.022064 0.069313 0.107181 0.287586
+ 0.350079 0.385664 0.479192
+
+
+ k=( 0.444444 0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164966 0.019476 0.096628 0.144437 0.306486
+ 0.334059 0.383132 0.402566
+
+
+ k=( 0.333333 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184219 0.040227 0.145712 0.153207 0.288263
+ 0.333302 0.361515 0.402508
+
+
+ k=( 0.222222 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192966 0.061926 0.130829 0.180542 0.301380
+ 0.333594 0.342430 0.428559
+
+
+ k=( 0.111111 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190546 0.070183 0.120219 0.160521 0.293742
+ 0.343035 0.366536 0.389174
+
+
+ k=( 0.000000 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177015 0.046835 0.119018 0.136786 0.261857
+ 0.321398 0.405911 0.417654
+
+
+ k=( -0.111111 0.333333 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153340 0.010430 0.094539 0.121784 0.272506
+ 0.310660 0.405298 0.466395
+
+
+ k=( -0.222222 0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123731 -0.028499 0.074542 0.106718 0.284370
+ 0.353727 0.388664 0.484177
+
+
+ k=( 0.666667 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112183 -0.040889 0.060245 0.109492 0.294664
+ 0.374003 0.427398 0.447929
+
+
+ k=( 0.555556 0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137448 -0.009311 0.062870 0.124941 0.312818
+ 0.354478 0.384368 0.458581
+
+
+ k=( 0.444444 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169973 0.030302 0.084740 0.163071 0.301054
+ 0.367741 0.373548 0.420108
+
+
+ k=( 0.333333 0.222222 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.193047 0.062591 0.131789 0.178348 0.301176
+ 0.335912 0.340849 0.428281
+
+
+ k=( 0.222222 0.222222 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205870 0.086461 0.177001 0.181749 0.279018
+ 0.328029 0.332508 0.438876
+
+
+ k=( 0.111111 0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207409 0.108006 0.160523 0.168109 0.285369
+ 0.332392 0.359311 0.385707
+
+
+ k=( 0.000000 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197525 0.094416 0.142238 0.149381 0.254361
+ 0.336380 0.397164 0.398120
+
+
+ k=( -0.111111 0.222222 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176849 0.044455 0.128862 0.130134 0.257940
+ 0.323684 0.407121 0.421692
+
+
+ k=( -0.222222 0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148066 -0.007987 0.101580 0.126259 0.263204
+ 0.362270 0.397650 0.416522
+
+
+ k=( -0.333333 0.222222 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125303 -0.040034 0.081577 0.131545 0.268441
+ 0.389923 0.403422 0.432844
+
+
+ k=( 0.555556 0.222222 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140640 -0.017235 0.073521 0.144831 0.282209
+ 0.386923 0.391653 0.466432
+
+
+ k=( 0.444444 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164364 0.015746 0.099891 0.144000 0.310256
+ 0.333456 0.379711 0.406287
+
+
+ k=( 0.333333 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190662 0.071768 0.120079 0.158743 0.294273
+ 0.342522 0.365721 0.389313
+
+
+ k=( 0.222222 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207432 0.108615 0.161575 0.166256 0.285662
+ 0.333162 0.358179 0.385018
+
+
+ k=( 0.111111 0.111111 0.222222): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213043 0.121784 0.157146 0.195707 0.312774
+ 0.317129 0.322974 0.399145
+
+
+ k=( 0.000000 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207136 0.100939 0.165595 0.170637 0.287360
+ 0.334453 0.358971 0.384559
+
+
+ k=( -0.111111 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190060 0.064034 0.120845 0.167630 0.291979
+ 0.343828 0.370072 0.388810
+
+
+ k=( -0.222222 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163481 0.011448 0.098809 0.150328 0.303953
+ 0.338473 0.382773 0.408167
+
+
+ k=( -0.333333 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135115 -0.033524 0.092176 0.136540 0.307377
+ 0.324838 0.404002 0.447931
+
+
+ k=( 0.555556 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135828 -0.031835 0.092954 0.134153 0.312526
+ 0.320116 0.404984 0.441955
+
+
+ k=( 0.444444 0.000000 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148461 -0.005369 0.092563 0.132447 0.269485
+ 0.357157 0.396462 0.410172
+
+
+ k=( 0.333333 0.000000 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177115 0.047734 0.118891 0.136062 0.261448
+ 0.321909 0.405098 0.417353
+
+
+ k=( 0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197518 0.094043 0.143555 0.148530 0.254437
+ 0.336156 0.397228 0.397871
+
+
+ k=( 0.111111 0.000000 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207107 0.100180 0.165162 0.172169 0.287121
+ 0.333554 0.359990 0.384991
+
+
+ k=( 0.000000 0.000000 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205252 0.077742 0.179183 0.188601 0.283565
+ 0.328418 0.336848 0.435088
+
+
+ k=( -0.111111 0.000000 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192075 0.052984 0.133767 0.187444 0.305131
+ 0.332348 0.347760 0.425545
+
+
+ k=( -0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168603 0.022149 0.085418 0.171324 0.306959
+ 0.361221 0.376654 0.417547
+
+
+ k=( -0.333333 0.000000 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138984 -0.020978 0.069508 0.152122 0.288610
+ 0.381218 0.386885 0.467507
+
+
+ k=( 0.555556 0.000000 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124753 -0.040089 0.074716 0.138137 0.274946
+ 0.386089 0.395848 0.430784
+
+
+ k=( 0.444444 -0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123567 -0.027820 0.067694 0.112882 0.289856
+ 0.347367 0.389882 0.476986
+
+
+ k=( 0.333333 -0.111111 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153316 0.010254 0.094749 0.121786 0.272672
+ 0.310392 0.405347 0.466203
+
+
+ k=( 0.222222 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176724 0.043271 0.128821 0.131434 0.258504
+ 0.322792 0.407563 0.422292
+
+
+ k=( 0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189931 0.062400 0.121385 0.169152 0.291682
+ 0.343831 0.370943 0.388690
+
+
+ k=( 0.000000 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191988 0.052294 0.133235 0.189232 0.305470
+ 0.330636 0.348713 0.425962
+
+
+ k=( -0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182815 0.030216 0.151201 0.157566 0.291169
+ 0.330132 0.371984 0.403299
+
+
+ k=( -0.222222 -0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163041 0.009011 0.100947 0.149999 0.306635
+ 0.338017 0.380636 0.410278
+
+
+ k=( -0.333333 -0.111111 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134922 -0.017114 0.062569 0.131518 0.319007
+ 0.352541 0.383699 0.457112
+
+
+ k=( -0.444444 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109867 -0.044125 0.054571 0.116628 0.300793
+ 0.370371 0.427443 0.444635
+
+
+ k=( 0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094148 -0.053997 0.059720 0.084788 0.343905
+ 0.354258 0.374566 0.437306
+
+
+ k=( 0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123225 -0.029806 0.075069 0.106977 0.285592
+ 0.352506 0.388550 0.485129
+
+
+ k=( 0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147595 -0.009678 0.101760 0.127355 0.264368
+ 0.360929 0.398096 0.417170
+
+
+ k=( 0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163096 0.009572 0.099092 0.151842 0.304560
+ 0.339874 0.381626 0.407855
+
+
+ k=( 0.000000 -0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168318 0.020508 0.085752 0.172720 0.308432
+ 0.359666 0.377538 0.416946
+
+
+ k=( -0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162875 0.008380 0.100134 0.151661 0.305940
+ 0.339617 0.380580 0.408913
+
+
+ k=( -0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147123 -0.011326 0.102044 0.128258 0.265620
+ 0.359573 0.398734 0.417604
+
+
+ k=( -0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122445 -0.031656 0.074832 0.108409 0.286660
+ 0.351268 0.389671 0.484812
+
+
+ k=( -0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093151 -0.055462 0.059530 0.085498 0.344610
+ 0.353929 0.375026 0.436425
+
+
+ k=( 0.444444 0.666667 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096615 -0.050306 0.061324 0.081786 0.347245
+ 0.349107 0.373877 0.439890
+
+
+ k=( 0.333333 0.666667 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111003 -0.043223 0.060638 0.110286 0.295923
+ 0.373970 0.425179 0.448588
+
+
+ k=( -0.222222 0.333333 -0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124092 -0.042565 0.081789 0.132688 0.269671
+ 0.390342 0.403805 0.431503
+
+
+ k=( 0.111111 -0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134096 -0.035913 0.092091 0.138144 0.308086
+ 0.326456 0.403414 0.446731
+
+
+ k=( 0.000000 -0.333333 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138217 -0.023189 0.069994 0.153165 0.290051
+ 0.381402 0.387016 0.466879
+
+
+ k=( -0.111111 -0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134398 -0.018644 0.062630 0.132613 0.320691
+ 0.351619 0.383719 0.457000
+
+
+ k=( -0.222222 -0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122166 -0.032230 0.074085 0.109618 0.286422
+ 0.351297 0.390894 0.483560
+
+
+ k=( -0.333333 -0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103189 -0.051145 0.063630 0.115932 0.248598
+ 0.340468 0.473305 0.474329
+
+
+ k=( -0.444444 -0.333333 0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087419 -0.062590 0.060015 0.094615 0.279535
+ 0.341077 0.448522 0.458583
+
+
+ k=( 0.444444 0.555556 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125619 -0.022709 0.068680 0.108387 0.287291
+ 0.350084 0.386988 0.477856
+
+
+ k=( 0.333333 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136947 -0.010966 0.062871 0.126303 0.314061
+ 0.354132 0.384188 0.458110
+
+
+ k=( 0.222222 0.555556 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139908 -0.019434 0.073813 0.146161 0.283477
+ 0.387349 0.391636 0.465166
+
+
+ k=( 0.111111 0.555556 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134851 -0.034167 0.092737 0.135862 0.312800
+ 0.322186 0.404465 0.440685
+
+
+ k=( 0.000000 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123573 -0.042555 0.075107 0.138980 0.276311
+ 0.386926 0.395738 0.429469
+
+
+ k=( 0.111111 0.444444 -0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108672 -0.046350 0.054975 0.117220 0.302238
+ 0.370166 0.425578 0.444579
+
+
+ k=( 0.222222 0.444444 -0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092245 -0.056730 0.059156 0.086266 0.344654
+ 0.354550 0.375235 0.435431
+
+
+ k=( 0.333333 0.444444 -0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087520 -0.062451 0.059967 0.094615 0.279546
+ 0.341111 0.447989 0.458976
+
+
+ k=( 0.555556 0.555556 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107273 -0.043338 0.059306 0.116251 0.248979
+ 0.340439 0.465700 0.471688
+
+
+ k=( 0.444444 0.444444 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133965 -0.013123 0.091689 0.112436 0.242313
+ 0.282553 0.478357 0.479609
+
+
+ k=( 0.333333 0.444444 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153962 0.013578 0.095020 0.117984 0.273928
+ 0.310355 0.401439 0.466415
+
+
+ k=( 0.222222 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163954 0.013318 0.101748 0.144422 0.309846
+ 0.333670 0.379817 0.409434
+
+
+ k=( 0.111111 0.444444 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163557 -0.006657 0.128474 0.163340 0.291734
+ 0.336920 0.349308 0.472868
+
+
+ k=( 0.000000 0.444444 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153234 -0.024248 0.131539 0.154970 0.287247
+ 0.333237 0.353593 0.450162
+
+
+ k=( -0.111111 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134345 -0.034884 0.088553 0.141139 0.309753
+ 0.328291 0.399158 0.441074
+
+
+ k=( -0.222222 0.444444 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109392 -0.045285 0.055939 0.115931 0.299234
+ 0.373711 0.426716 0.444049
+
+
+ k=( 0.666667 0.444444 0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085013 -0.065335 0.058133 0.096859 0.281647
+ 0.339114 0.447590 0.458852
+
+
+ k=( 0.555556 0.444444 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105867 -0.045473 0.085103 0.091185 0.267915
+ 0.278179 0.465172 0.535563
+
+
+ k=( 0.444444 0.333333 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154184 0.014826 0.094831 0.116855 0.274321
+ 0.310367 0.400080 0.466706
+
+
+ k=( 0.333333 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177438 0.050847 0.119082 0.132673 0.260201
+ 0.323817 0.404234 0.414963
+
+
+ k=( 0.222222 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190538 0.069950 0.120442 0.160627 0.293815
+ 0.343155 0.366183 0.388870
+
+
+ k=( 0.111111 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192524 0.056711 0.136148 0.179342 0.303750
+ 0.338630 0.342818 0.425291
+
+
+ k=( 0.000000 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183308 0.033764 0.146475 0.158205 0.291892
+ 0.336170 0.363793 0.398015
+
+
+ k=( -0.111111 0.333333 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163525 0.012148 0.096724 0.151477 0.307621
+ 0.340979 0.378533 0.401416
+
+
+ k=( -0.222222 0.333333 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135475 -0.015393 0.062341 0.130388 0.317514
+ 0.352834 0.384151 0.457789
+
+
+ k=( -0.333333 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110837 -0.042924 0.057547 0.112982 0.299870
+ 0.367882 0.425662 0.447995
+
+
+ k=( 0.555556 0.333333 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124654 -0.025679 0.071768 0.106996 0.289837
+ 0.348725 0.384478 0.483080
+
+
+ k=( 0.444444 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164341 0.015434 0.100861 0.143312 0.309843
+ 0.332722 0.380353 0.408036
+
+
+ k=( 0.333333 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190659 0.071675 0.120171 0.158780 0.294302
+ 0.342570 0.365583 0.389200
+
+
+ k=( 0.222222 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207456 0.109357 0.162559 0.164315 0.285927
+ 0.334092 0.356952 0.384361
+
+
+ k=( 0.111111 0.222222 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213097 0.123805 0.156560 0.193645 0.312082
+ 0.318933 0.321866 0.399000
+
+
+ k=( 0.000000 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207222 0.103162 0.163583 0.170046 0.287202
+ 0.335035 0.357772 0.384134
+
+
+ k=( -0.111111 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190184 0.065645 0.120280 0.166232 0.292308
+ 0.343714 0.369133 0.388843
+
+
+ k=( -0.222222 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163645 0.012108 0.099590 0.148670 0.304609
+ 0.336847 0.382892 0.409575
+
+
+ k=( -0.333333 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135279 -0.033279 0.093603 0.134790 0.308053
+ 0.323021 0.405955 0.447795
+
+
+ k=( 0.555556 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135840 -0.031964 0.094409 0.132726 0.312952
+ 0.318483 0.406823 0.442854
+
+
+ k=( 0.444444 0.111111 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164094 -0.004657 0.128359 0.161826 0.290866
+ 0.335936 0.349020 0.473621
+
+
+ k=( 0.333333 0.111111 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192717 0.058621 0.135848 0.177478 0.302885
+ 0.339512 0.341355 0.425857
+
+
+ k=( 0.222222 0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213150 0.125776 0.156343 0.191246 0.312132
+ 0.320051 0.320758 0.398808
+
+
+ k=( 0.111111 0.111111 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222684 0.162995 0.191033 0.196226 0.293749
+ 0.311784 0.315371 0.365316
+
+
+ k=( 0.000000 0.111111 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220647 0.163577 0.176761 0.187264 0.283109
+ 0.331963 0.335725 0.356947
+
+
+ k=( -0.111111 0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207152 0.101569 0.159982 0.176470 0.285395
+ 0.330992 0.362783 0.386983
+
+
+ k=( -0.222222 0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183293 0.033440 0.148897 0.157035 0.288995
+ 0.328882 0.371070 0.405582
+
+
+ k=( -0.333333 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153673 -0.023237 0.140149 0.145904 0.283969
+ 0.326670 0.361999 0.457095
+
+
+ k=( 0.555556 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140535 -0.042905 0.130210 0.150430 0.283956
+ 0.328007 0.353076 0.504344
+
+
+ k=( 0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153920 -0.022244 0.131002 0.154288 0.286264
+ 0.331695 0.353685 0.451364
+
+
+ k=( 0.333333 0.000000 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183537 0.035342 0.145587 0.157767 0.290886
+ 0.335100 0.363611 0.399129
+
+
+ k=( 0.222222 0.000000 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207280 0.104601 0.162303 0.169819 0.286859
+ 0.334656 0.357645 0.384141
+
+
+ k=( 0.111111 0.000000 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220645 0.162490 0.178784 0.186434 0.283068
+ 0.332584 0.334987 0.356888
+
+
+ k=( 0.000000 0.000000 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222551 0.152073 0.194847 0.205397 0.299404
+ 0.308613 0.314664 0.362755
+
+
+ k=( -0.111111 0.000000 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212880 0.117065 0.156861 0.202952 0.309998
+ 0.317426 0.325257 0.399502
+
+
+ k=( -0.222222 0.000000 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192301 0.055435 0.131287 0.188138 0.303768
+ 0.329556 0.347911 0.427258
+
+
+ k=( -0.333333 0.000000 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163563 -0.006151 0.121909 0.171490 0.292382
+ 0.335051 0.345054 0.474844
+
+
+ k=( -0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140251 -0.043219 0.122420 0.159331 0.286068
+ 0.331801 0.344748 0.503679
+
+
+ k=( 0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135163 -0.032796 0.087321 0.141263 0.308397
+ 0.328378 0.397786 0.442426
+
+
+ k=( 0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163726 0.013297 0.095722 0.151699 0.306275
+ 0.341232 0.379627 0.400137
+
+
+ k=( 0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190179 0.065519 0.120390 0.166310 0.292347
+ 0.343768 0.368943 0.388644
+
+
+ k=( 0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207089 0.099978 0.161277 0.176985 0.285788
+ 0.331220 0.362818 0.386721
+
+
+ k=( 0.000000 -0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212824 0.115324 0.157466 0.204799 0.310055
+ 0.316443 0.326205 0.399525
+
+
+ k=( -0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207027 0.098482 0.162649 0.177280 0.286204
+ 0.331526 0.362826 0.386492
+
+
+ k=( -0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190052 0.063844 0.121006 0.167761 0.292036
+ 0.343910 0.369781 0.388486
+
+
+ k=( -0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163539 0.012325 0.095851 0.152730 0.305216
+ 0.342108 0.380197 0.400434
+
+
+ k=( -0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135010 -0.033171 0.087299 0.141636 0.307707
+ 0.329003 0.397654 0.443481
+
+
+ k=( -0.444444 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110215 -0.043593 0.055035 0.115994 0.299269
+ 0.372170 0.428160 0.444184
+
+
+ k=( -0.333333 0.222222 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135455 -0.015480 0.062405 0.130419 0.317380
+ 0.353226 0.383847 0.457520
+
+
+ k=( -0.222222 0.222222 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163424 0.010862 0.100688 0.148522 0.305908
+ 0.336650 0.381801 0.410628
+
+
+ k=( -0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183054 0.031810 0.149800 0.157595 0.290040
+ 0.329433 0.371613 0.404440
+
+
+ k=( 0.000000 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192102 0.053495 0.132021 0.189594 0.304755
+ 0.329219 0.348818 0.426846
+
+
+ k=( 0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189928 0.062332 0.121440 0.169203 0.291702
+ 0.343860 0.370838 0.388566
+
+
+ k=( 0.222222 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176604 0.042167 0.129303 0.132093 0.259076
+ 0.321956 0.408197 0.422721
+
+
+ k=( -0.333333 -0.222222 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153076 0.008973 0.095233 0.122648 0.272424
+ 0.310229 0.406675 0.466093
+
+
+ k=( -0.444444 -0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123287 -0.028681 0.068471 0.112873 0.288353
+ 0.348807 0.390904 0.477040
+
+
+ k=( 0.555556 0.333333 -0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084880 -0.065505 0.058179 0.096862 0.281635
+ 0.339082 0.448096 0.458487
+
+
+ k=( -0.333333 0.333333 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109963 -0.044749 0.058555 0.112935 0.299741
+ 0.369494 0.424132 0.448280
+
+
+ k=( -0.222222 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134430 -0.035422 0.094931 0.134666 0.309496
+ 0.322790 0.407252 0.446450
+
+
+ k=( -0.111111 0.333333 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152967 -0.025275 0.139960 0.147397 0.284959
+ 0.327547 0.362488 0.455916
+
+
+ k=( 0.000000 0.333333 -0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163015 -0.008179 0.122420 0.172588 0.293285
+ 0.336249 0.345126 0.474881
+
+
+ k=( 0.111111 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163145 0.010234 0.096918 0.153579 0.305477
+ 0.342680 0.379673 0.402086
+
+
+ k=( 0.222222 0.333333 -0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152850 0.007838 0.095495 0.123567 0.272081
+ 0.310209 0.407944 0.466201
+
+
+ k=( 0.333333 0.333333 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132475 -0.018217 0.096542 0.112137 0.241322
+ 0.282290 0.481735 0.486956
+
+
+ k=( 0.444444 0.333333 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103905 -0.048994 0.084494 0.093828 0.266425
+ 0.279049 0.470734 0.536280
+
+
+ k=( 0.444444 0.555556 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105474 -0.046201 0.085104 0.091618 0.267608
+ 0.278354 0.466346 0.535785
+
+
+ k=( 0.333333 0.555556 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123954 -0.027655 0.072988 0.107177 0.289631
+ 0.348997 0.385295 0.484149
+
+
+ k=( 0.222222 0.555556 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134868 -0.034429 0.095587 0.133071 0.313379
+ 0.319206 0.408009 0.442586
+
+
+ k=( 0.111111 0.555556 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139371 -0.045422 0.130208 0.151791 0.284869
+ 0.328972 0.353441 0.505317
+
+
+ k=( 0.000000 0.444444 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139081 -0.045742 0.122862 0.160195 0.286992
+ 0.333682 0.344232 0.504561
+
+
+ k=( 0.111111 0.444444 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134026 -0.035638 0.088490 0.141900 0.308331
+ 0.329566 0.398835 0.443288
+
+
+ k=( 0.222222 0.444444 -0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122575 -0.030590 0.069571 0.113063 0.288208
+ 0.349088 0.391632 0.478199
+
+
+ k=( 0.333333 0.444444 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103504 -0.049690 0.084495 0.094206 0.266139
+ 0.279235 0.471804 0.536222
+
+
+ k=( 0.444444 0.444444 -0.111111): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082576 -0.073238 0.084195 0.105421 0.236024
+ 0.268058 0.540735 0.551822
+
+
+ k=( 0.444444 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108811 -0.046953 0.104085 0.106164 0.228714
+ 0.243582 0.544760 0.544922
+
+
+ k=( 0.333333 0.444444 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132949 -0.016432 0.092452 0.114499 0.243349
+ 0.280855 0.478920 0.485051
+
+
+ k=( 0.222222 0.444444 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147834 -0.008180 0.096196 0.131337 0.267955
+ 0.358389 0.396533 0.413803
+
+
+ k=( 0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153118 -0.024694 0.134005 0.152936 0.286286
+ 0.330061 0.358104 0.452365
+
+
+ k=( 0.000000 0.444444 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149636 -0.040270 0.158548 0.169602 0.261338
+ 0.324298 0.337392 0.491002
+
+
+ k=( -0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139196 -0.045612 0.125175 0.157520 0.286062
+ 0.330572 0.349195 0.504764
+
+
+ k=( 0.222222 0.555556 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123754 -0.042612 0.077516 0.136862 0.273348
+ 0.388057 0.399761 0.429887
+
+
+ k=( 0.333333 0.555556 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103731 -0.049622 0.060126 0.118356 0.250897
+ 0.338497 0.468006 0.474283
+
+
+ k=( 0.555556 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079707 -0.076170 0.082127 0.107525 0.238142
+ 0.266012 0.539618 0.551498
+
+
+ k=( 0.444444 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133251 -0.015394 0.091473 0.114557 0.243553
+ 0.280892 0.477959 0.483860
+
+
+ k=( 0.333333 0.333333 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159763 0.022047 0.117957 0.120293 0.233696
+ 0.280191 0.469387 0.469711
+
+
+ k=( 0.222222 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176884 0.045093 0.122741 0.135240 0.260543
+ 0.321852 0.405856 0.420129
+
+
+ k=( 0.111111 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183200 0.032890 0.148150 0.157764 0.291171
+ 0.332786 0.367583 0.400500
+
+
+ k=( 0.000000 0.333333 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178492 0.010371 0.165020 0.176112 0.268754
+ 0.329258 0.341963 0.491053
+
+
+ k=( -0.111111 0.333333 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163237 -0.007526 0.124298 0.169449 0.292537
+ 0.336007 0.347386 0.472820
+
+
+ k=( -0.222222 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138909 -0.021608 0.071192 0.150741 0.287038
+ 0.383657 0.389294 0.465445
+
+
+ k=( -0.333333 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110247 -0.042467 0.046973 0.131318 0.265263
+ 0.417050 0.440397 0.461407
+
+
+ k=( 0.555556 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104602 -0.047998 0.059255 0.118421 0.250973
+ 0.338477 0.466573 0.473703
+
+
+ k=( 0.444444 0.222222 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148365 -0.005998 0.094201 0.131532 0.268073
+ 0.358455 0.395997 0.411946
+
+
+ k=( 0.333333 0.222222 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177052 0.046863 0.120729 0.135302 0.260759
+ 0.322201 0.405010 0.418650
+
+
+ k=( 0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197514 0.093823 0.144641 0.147719 0.254482
+ 0.336022 0.397380 0.397607
+
+
+ k=( 0.111111 0.222222 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207165 0.101583 0.163557 0.172294 0.286732
+ 0.333155 0.359928 0.385068
+
+
+ k=( 0.000000 0.222222 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205377 0.079451 0.177335 0.188797 0.282515
+ 0.326951 0.337397 0.435840
+
+
+ k=( -0.111111 0.222222 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192275 0.054911 0.133023 0.186056 0.304041
+ 0.332471 0.347134 0.425966
+
+
+ k=( -0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168886 0.023848 0.085018 0.169954 0.305409
+ 0.362896 0.375768 0.418153
+
+
+ k=( -0.333333 0.222222 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139324 -0.020177 0.070088 0.150920 0.287076
+ 0.382231 0.388168 0.466730
+
+
+ k=( 0.555556 0.222222 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124846 -0.040113 0.075910 0.137088 0.273441
+ 0.386684 0.397892 0.430942
+
+
+ k=( 0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153865 -0.022466 0.132202 0.153303 0.285776
+ 0.330090 0.355980 0.452443
+
+
+ k=( 0.333333 0.111111 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183484 0.034899 0.146450 0.157521 0.290522
+ 0.333384 0.365559 0.400359
+
+
+ k=( 0.222222 0.111111 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207252 0.103778 0.162515 0.170733 0.286627
+ 0.333671 0.358784 0.384644
+
+
+ k=( 0.111111 0.111111 0.000000): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220645 0.161928 0.180116 0.185729 0.283044
+ 0.333357 0.334143 0.356853
+
+
+ k=( 0.000000 0.111111 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222578 0.154112 0.192584 0.205309 0.297998
+ 0.308243 0.316002 0.363265
+
+
+ k=( -0.111111 0.111111 0.000000): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212935 0.118959 0.156049 0.201202 0.309630
+ 0.318889 0.324116 0.399460
+
+
+ k=( -0.222222 0.111111 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192387 0.056162 0.131758 0.186388 0.303394
+ 0.331112 0.347160 0.426794
+
+
+ k=( -0.333333 0.111111 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163673 -0.005822 0.122831 0.169937 0.291997
+ 0.334878 0.346244 0.473820
+
+
+ k=( -0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140307 -0.043155 0.123553 0.158017 0.285594
+ 0.330264 0.347224 0.503743
+
+
+ k=( -0.444444 0.000000 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150595 -0.037986 0.157588 0.169434 0.260580
+ 0.323069 0.336767 0.490123
+
+
+ k=( -0.333333 0.000000 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178866 0.012149 0.163959 0.175861 0.267931
+ 0.328054 0.341367 0.491123
+
+
+ k=( -0.222222 0.000000 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205502 0.081188 0.176028 0.188365 0.281542
+ 0.326170 0.337250 0.436589
+
+
+ k=( -0.111111 0.000000 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222604 0.156268 0.190780 0.204597 0.296719
+ 0.308458 0.316681 0.363765
+
+
+ k=( 0.000000 0.000000 0.000000): 259 3-d basis functions
+ the 8 eigenvalues are:
+ -0.228429 0.198311 0.203902 0.215994 0.293994
+ 0.300756 0.304268 0.321011
+
+
+ fermi energy and band-weighting factors:
+
+FERMIE:
+ first approx. to ef (T=0) : 0.215994 htr (energy of the highest occ. eigenvalue)
+ number of occ. states (T=0) : 1460
+ first approx. to seigv (T=0) : 0.176446 htr
+ sum of weights of occ. states : 4.000000
+ sum of semicore eigenvalues : 0.000000 htr
+ sum of semicore charge : 0.000000 e
+
+
+
+FERHIS: Fermi-Energy by histogram:
+
+ bandgap : 0.012007 htr
+ charge neutrality (T=0) : 0.000000 (zero if the highest occ. eigenvalue is "entirely" occupied)
+
+ EF_NEWTON: Adjust Fermi-Energy by Newton-Method.
+
+ Number of iterations needed : 4
+ The error in the weight is : 0.81924E-14
+ The error in ef is : -0.58845E-12 htr
+
+
+ --> new fermi energy : 0.221269 htr
+ valence charge : 8.000000 e
+ actual charge blw ef-8kt : 7.997257 e
+ actual charge blw ef+8kt : 8.000000 e
+ number of occ. states : 1463
+ sum of the valence weights : 4.000000
+ entropy : 0.000200 *kb htr/K = 0.00000 htr/K
+
+ sum of val. single particle energies: 0.1764462964 htr
+
+
+
+ valence density: spin= 1
+
+ l-like charge
+ atom s p d f total
+ --> 1 0.89050 1.17094 0.08212 0.00603 2.15119
+ --> 2 0.89050 1.17094 0.08212 0.00603 2.15119
+ Energy Parameters for spin: 1
+ Max. mismatch of energy parameters: 0.000000
+
+ energy parameters for window 1
+ atom s p d f
+ --> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+ --> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+
+ total charge for spin 1= 8.000000
+ interst. charge = 3.697628
+ mt charge= 2.151186 2.151186
+
+ total charge = 8.000000
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7107 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0872 4.
+ atom type 1 (spin 1)
+ kinetic energy= 0.285372365576E+03 sum of the eigenvalues= -0.158399795185E+03
+ 0.00178912 electrons lost from core.
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7107 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0872 4.
+ atom type 2 (spin 1)
+ kinetic energy= 0.285372365580E+03 sum of the eigenvalues= -0.158399795236E+03
+ 0.00178912 electrons lost from core.
+
+ alpha= 1.39394 acoff= 0.09674
+
+ alpha= 1.39394 acoff= 0.09674
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+
+ t o t a l e n e r g y
+
+ sum of eigenvalues = -316.6231441247
+
+ density-coulomb potential int -844.4026100648
+
+ density-effective potential i -898.3127841731
+
+ charge density-ex.-corr.energ -41.7445141124
+
+ FORCES: EQUATION A3 FOR ATOM TYPE 1
+ FX_A3= -0.013532 0.000000 FY_A3= -0.008921 0.000000 FZ_A3= -0.004206 0.000000
+ FORCES: EQUATION A3 FOR ATOM TYPE 2
+ FX_A3= 0.013532 0.000000 FY_A3= 0.008921 0.000000 FZ_A3= 0.004206 0.000000
+
+ el.-nucl. inter. diff. m.t. 342.2718666543
+
+ Madelung term for atom type: -6.6358159810
+
+ el.-nucl. inter. diff. m.t. 342.2718665960
+
+ Madelung term for atom type: -6.6358160043
+
+
+ ----> total energy= -580.0715443319 htr
+
+ ***** TOTAL FORCES ON ATOMS *****
+
+ TOTAL FORCE FOR ATOM TYPE= 1 X= 1.292 Y= 1.292 Z= 1.292
+ FX_TOT=-0.013532 FY_TOT=-0.008921 FZ_TOT=-0.004206
+ TOTAL FORCE FOR ATOM TYPE= 2 X= -1.369 Y= -1.344 Z= -1.318
+ FX_TOT= 0.013532 FY_TOT= 0.008921 FZ_TOT= 0.004206
+eps_force= 0.00001max= 0.00000
+
+
+ ---->(tkb*entropy) TS= 0.0000001998 htr
+
+
+ ----> free energy= -580.0715445317 htr
+
+
+ extrapolation for T->0
+ ----> total electron energy= -580.0715444318 htr
+ wrtdop title:alpha Si ordered*
+ wrtdop title:alpha Si ordered*
+ <vi|w|Fm> for it 2 0.000016
+ <vi|w|Fm> for it 3 -0.000009
+ <vi|w|Fm> for it 4 -0.000010
+ <vi|w|Fm> for it 5 -0.000141
+ <vi|w|Fm> for it 6 0.000045
+ <vi|w|Fm> for it 7 -0.000196
+ <vi|w|Fm> for it 8 -0.001153
+ <vi|w|Fm> for it 9 0.000274
+ <vi|w|Fm> for it10 -0.043974
+ <vi|w|Fm> for it11 -0.032311
+ <vi|w|Fm> for it12 0.098474
+ <vi|w|Fm> for it13 0.877520
+ <vi|w|Fm> for it14 8.067128
+
+----> distance of charge densities for spin 1 it= 15: 0.000000 me/bohr**3
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+ ******* it= 15 is completed********
+
+
+
+ it= 16
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+ p o t e n t i a l g e n e r a t o r
+
+
+ multipole moments for atom type= 1
+
+ l m original plane wave
+ 0 0 -0.52203E+00 0.00000E+00 0.77848E+00 -0.18736E-14
+ 1 0 0.16734E-02 0.00000E+00 0.14127E-02 -0.11827E-14
+ 1 1 -0.49363E-02 0.31538E-02 -0.40563E-02 0.25988E-02
+ 1 -1 0.49363E-02 0.31538E-02 0.40563E-02 0.25988E-02
+ 1 1 -0.49363E-02 0.31538E-02 -0.40563E-02 0.25988E-02
+ 1 -1 0.49363E-02 0.31538E-02 0.40563E-02 0.25988E-02
+ 2 0 0.52203E-03 0.00000E+00 0.49875E-03 0.21753E-16
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29032E-03 0.58685E-02 -0.27746E-03 0.56344E-02
+ 2 -2 -0.29032E-03 -0.58685E-02 -0.27746E-03 -0.56344E-02
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29032E-03 0.58685E-02 -0.27746E-03 0.56344E-02
+ 2 -2 -0.29032E-03 -0.58685E-02 -0.27746E-03 -0.56344E-02
+ 3 0 -0.84953E-02 0.00000E+00 -0.82483E-02 -0.12973E-14
+ 3 1 -0.10736E-01 0.72030E-02 -0.10356E-01 0.69547E-02
+ 3 -1 0.10736E-01 0.72030E-02 0.10356E-01 0.69547E-02
+ 3 2 -0.55444E-05 0.46967E+00 -0.47340E-05 0.46256E+00
+ 3 -2 -0.55444E-05 -0.46967E+00 -0.47340E-05 -0.46256E+00
+ 3 3 0.13842E-01 0.92682E-02 0.13355E-01 0.89520E-02
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+ 7 -2 -0.24077E-05 -0.12873E+00 -0.23975E-05 -0.12878E+00
+ 7 3 0.12555E-02 0.85878E-03 0.12398E-02 0.84840E-03
+ 7 -3 -0.12555E-02 0.85878E-03 -0.12398E-02 0.84840E-03
+ 7 4 -0.24427E-02 0.36109E-03 -0.24432E-02 0.36198E-03
+ 7 -4 -0.24427E-02 -0.36109E-03 -0.24432E-02 -0.36198E-03
+ 7 5 0.27233E-02 -0.18617E-02 0.27423E-02 -0.18744E-02
+ 7 -5 -0.27233E-02 -0.18617E-02 -0.27423E-02 -0.18744E-02
+ 7 6 -0.43803E-05 0.11780E+00 -0.43125E-05 0.11784E+00
+ 7 -6 -0.43803E-05 -0.11780E+00 -0.43125E-05 -0.11784E+00
+ 7 7 0.47002E-02 0.32245E-02 0.46774E-02 0.32093E-02
+ 7 -7 -0.47002E-02 0.32245E-02 -0.46774E-02 0.32093E-02
+ 7 1 -0.51588E-02 0.35464E-02 -0.51448E-02 0.35370E-02
+ 7 -1 0.51588E-02 0.35464E-02 0.51448E-02 0.35370E-02
+ 7 2 -0.24077E-05 0.12873E+00 -0.23975E-05 0.12878E+00
+ 7 -2 -0.24077E-05 -0.12873E+00 -0.23975E-05 -0.12878E+00
+ 7 3 0.12555E-02 0.85878E-03 0.12398E-02 0.84840E-03
+ 7 -3 -0.12555E-02 0.85878E-03 -0.12398E-02 0.84840E-03
+ 7 4 -0.24427E-02 0.36109E-03 -0.24432E-02 0.36198E-03
+ 7 -4 -0.24427E-02 -0.36109E-03 -0.24432E-02 -0.36198E-03
+ 7 5 0.27233E-02 -0.18617E-02 0.27423E-02 -0.18744E-02
+ 7 -5 -0.27233E-02 -0.18617E-02 -0.27423E-02 -0.18744E-02
+ 7 6 -0.43803E-05 0.11780E+00 -0.43125E-05 0.11784E+00
+ 7 -6 -0.43803E-05 -0.11780E+00 -0.43125E-05 -0.11784E+00
+ 7 7 0.47002E-02 0.32245E-02 0.46774E-02 0.32093E-02
+ 7 -7 -0.47002E-02 0.32245E-02 -0.46774E-02 0.32093E-02
+ 8 0 0.52642E-01 0.00000E+00 0.56887E-01 -0.10042E-13
+ 8 1 0.59091E-03 -0.93639E-03 0.52884E-03 -0.83566E-03
+ 8 -1 -0.59091E-03 -0.93639E-03 -0.52884E-03 -0.83566E-03
+ 8 2 0.10447E-03 0.31325E-02 0.11473E-03 0.34716E-02
+ 8 -2 0.10447E-03 -0.31325E-02 0.11473E-03 -0.34716E-02
+ 8 3 -0.88123E-03 -0.12358E-02 -0.11223E-02 -0.16031E-02
+ 8 -3 0.88123E-03 -0.12358E-02 0.11223E-02 -0.16031E-02
+ 8 4 0.19352E-01 0.87883E-05 0.20944E-01 0.88496E-05
+ 8 -4 0.19352E-01 -0.87883E-05 0.20944E-01 -0.88496E-05
+ 8 5 -0.56801E-02 0.85179E-02 -0.61404E-02 0.92027E-02
+ 8 -5 0.56801E-02 0.85179E-02 0.61404E-02 0.92027E-02
+ 8 6 0.32691E-03 -0.14344E-02 0.33123E-03 -0.14900E-02
+ 8 -6 0.32691E-03 0.14344E-02 0.33123E-03 0.14900E-02
+ 8 7 -0.33965E-02 -0.50330E-02 -0.38739E-02 -0.57549E-02
+ 8 -7 0.33965E-02 -0.50330E-02 0.38739E-02 -0.57549E-02
+ 8 8 0.29792E-01 -0.14592E-05 0.32206E-01 -0.21945E-05
+ 8 -8 0.29792E-01 0.14592E-05 0.32206E-01 0.21945E-05
+ 8 1 0.59091E-03 -0.93639E-03 0.52884E-03 -0.83566E-03
+ 8 -1 -0.59091E-03 -0.93639E-03 -0.52884E-03 -0.83566E-03
+ 8 2 0.10447E-03 0.31325E-02 0.11473E-03 0.34716E-02
+ 8 -2 0.10447E-03 -0.31325E-02 0.11473E-03 -0.34716E-02
+ 8 3 -0.88123E-03 -0.12358E-02 -0.11223E-02 -0.16031E-02
+ 8 -3 0.88123E-03 -0.12358E-02 0.11223E-02 -0.16031E-02
+ 8 4 0.19352E-01 0.87883E-05 0.20944E-01 0.88496E-05
+ 8 -4 0.19352E-01 -0.87883E-05 0.20944E-01 -0.88496E-05
+ 8 5 -0.56801E-02 0.85179E-02 -0.61404E-02 0.92027E-02
+ 8 -5 0.56801E-02 0.85179E-02 0.61404E-02 0.92027E-02
+ 8 6 0.32691E-03 -0.14344E-02 0.33123E-03 -0.14900E-02
+ 8 -6 0.32691E-03 0.14344E-02 0.33123E-03 0.14900E-02
+ 8 7 -0.33965E-02 -0.50330E-02 -0.38739E-02 -0.57549E-02
+ 8 -7 0.33965E-02 -0.50330E-02 0.38739E-02 -0.57549E-02
+ 8 8 0.29792E-01 -0.14592E-05 0.32206E-01 -0.21945E-05
+ 8 -8 0.29792E-01 0.14592E-05 0.32206E-01 0.21945E-05
+
+ integral of pseudo charge density inside the slab= 0.000000 0.000000
+
+ coulomb potential in the interstitial region:
+
+ density-coulomb potential integrals
+
+
+ interstitial : 0.7807210974
+
+ muffin tin spheres : -845.1833311480
+
+ total density-coulomb potenti -844.4026100507
+ wrtdop title:alpha Si ordered*
+
+ interstitial potential average (vbar) = -0.027906
+
+ 999idsprs in starting of nmtxad= 0
+
+ density-effective potential integrals for spin 1
+
+
+ interstitial : -0.4749448219
+
+ muffin tin spheres : -897.8378393401
+
+ total density-effective poten -898.3127841620
+
+ charge density-energy density integrals
+
+
+ interstitial : -0.9795633306
+
+ muffin tin spheres : -40.7649507833
+
+ total charge density-energy d -41.7445141139
+ vgen: pottot deleted
+ wrtdop title:alpha Si ordered*
+ IT= 16 ISEC1= 99 standard diagonalization
+ Atom 1 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 1 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 1 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 1 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+ Atom 2 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 2 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 2 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 2 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+
+
+ wavefunction parameters for atom type 1:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13409 4.7800588E-01 -2.4465366E-01 2 -3.1232929E-01 -7.4530269E-01 2 1.0766710E-01 4.3267158E-01
+ 1 0.04999 -5.5348712E-01 9.9418243E-02 1 2.6599577E-01 7.3396795E-01 2 7.9521943E-02 4.3268664E-01
+ 2 0.24387 6.4439219E-01 1.6344256E-01 0 -2.3289853E-01 -7.3053287E-01 1 6.5178938E-02 4.3268414E-01
+ 3 0.41164 8.3800007E-01 7.5544845E-01 0 -1.2158489E-01 -6.2593055E-01 1 1.3122242E-02 4.3267873E-01
+ 4 0.41164 9.7736354E-01 1.4626809E+00 0 -8.2132586E-02 -5.6560526E-01 1 4.9166923E-03 4.3266820E-01
+ 5 0.41164 1.0889890E+00 2.2153832E+00 0 -6.1660944E-02 -5.2273998E-01 1 2.3795468E-03 4.3265549E-01
+ 6 0.41164 1.1859741E+00 3.0206232E+00 0 -4.8925249E-02 -4.8940792E-01 1 1.3189789E-03 4.3264038E-01
+ 7 0.41164 1.2734321E+00 3.8786657E+00 0 -4.0219931E-02 -4.6223314E-01 1 7.9808738E-04 4.3262283E-01
+ 8 0.41164 1.3539864E+00 4.7881050E+00 0 -3.3904804E-02 -4.3940067E-01 1 5.1413446E-04 4.3260278E-01
+
+
+ wavefunction parameters for atom type 2:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13409 4.7800588E-01 -2.4465367E-01 2 -3.1232930E-01 -7.4530269E-01 2 1.0766710E-01 4.3267158E-01
+ 1 0.04999 -5.5348712E-01 9.9418252E-02 1 2.6599578E-01 7.3396795E-01 2 7.9521945E-02 4.3268664E-01
+ 2 0.24387 6.4439219E-01 1.6344255E-01 0 -2.3289853E-01 -7.3053287E-01 1 6.5178940E-02 4.3268414E-01
+ 3 0.41164 8.3800006E-01 7.5544844E-01 0 -1.2158489E-01 -6.2593055E-01 1 1.3122243E-02 4.3267873E-01
+ 4 0.41164 9.7736354E-01 1.4626809E+00 0 -8.2132587E-02 -5.6560526E-01 1 4.9166924E-03 4.3266820E-01
+ 5 0.41164 1.0889890E+00 2.2153832E+00 0 -6.1660944E-02 -5.2273998E-01 1 2.3795468E-03 4.3265549E-01
+ 6 0.41164 1.1859741E+00 3.0206232E+00 0 -4.8925250E-02 -4.8940792E-01 1 1.3189789E-03 4.3264038E-01
+ 7 0.41164 1.2734321E+00 3.8786657E+00 0 -4.0219931E-02 -4.6223314E-01 1 7.9808738E-04 4.3262283E-01
+ 8 0.41164 1.3539864E+00 4.7881050E+00 0 -3.3904804E-02 -4.3940067E-01 1 5.1413446E-04 4.3260278E-01
+
+
+ k=( 0.444444 0.444444 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153280 -0.031293 0.159306 0.163882 0.258587
+ 0.324574 0.329870 0.487745
+
+
+ k=( 0.333333 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155807 -0.016636 0.134401 0.147133 0.282764
+ 0.327031 0.355424 0.456842
+
+
+ k=( 0.222222 0.444444 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149604 -0.001541 0.095572 0.126844 0.263607
+ 0.363102 0.395648 0.410692
+
+
+ k=( 0.111111 0.444444 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133882 -0.013596 0.094257 0.110453 0.240047
+ 0.284585 0.479228 0.481202
+
+
+ k=( 0.000000 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109044 -0.046474 0.102274 0.107596 0.228001
+ 0.244450 0.544473 0.545265
+
+
+ k=( -0.111111 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085594 -0.069896 0.085730 0.103582 0.233510
+ 0.270559 0.542643 0.551618
+
+
+ k=( 0.222222 0.555556 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107770 -0.042866 0.061525 0.114177 0.246329
+ 0.342994 0.468496 0.471697
+
+
+ k=( 0.333333 0.555556 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128235 -0.032822 0.076669 0.132190 0.268738
+ 0.386840 0.397743 0.434831
+
+
+ k=( 0.555556 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143573 -0.035778 0.125162 0.151858 0.282834
+ 0.327785 0.346526 0.501226
+
+
+ k=( 0.444444 0.333333 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155848 -0.016444 0.132471 0.148931 0.283239
+ 0.328016 0.353720 0.455743
+
+
+ k=( 0.333333 0.333333 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165140 -0.000120 0.121288 0.166961 0.290187
+ 0.336918 0.339240 0.476509
+
+
+ k=( 0.222222 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164629 0.017667 0.096393 0.146835 0.304000
+ 0.336244 0.384323 0.403148
+
+
+ k=( 0.111111 0.333333 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153777 0.012629 0.094953 0.119002 0.273270
+ 0.310800 0.402721 0.466475
+
+
+ k=( 0.000000 0.333333 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132897 -0.016358 0.090604 0.115990 0.245257
+ 0.279235 0.479960 0.483708
+
+
+ k=( -0.111111 0.333333 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104154 -0.048509 0.083709 0.094294 0.265639
+ 0.279963 0.470633 0.535967
+
+
+ k=( -0.222222 0.333333 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.090022 -0.059316 0.061330 0.092609 0.277041
+ 0.343700 0.449012 0.458083
+
+
+ k=( 0.666667 0.333333 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114369 -0.035890 0.057317 0.109589 0.294950
+ 0.369553 0.431858 0.447727
+
+
+ k=( 0.555556 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138135 -0.025713 0.090673 0.132751 0.308919
+ 0.319094 0.402803 0.446686
+
+
+ k=( 0.444444 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149664 -0.001050 0.093756 0.128137 0.264890
+ 0.361787 0.395654 0.409422
+
+
+ k=( 0.333333 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164637 0.017880 0.095589 0.147519 0.304347
+ 0.337081 0.383680 0.401195
+
+
+ k=( 0.222222 0.222222 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169430 0.026843 0.085213 0.166317 0.303689
+ 0.364729 0.374785 0.419056
+
+
+ k=( 0.111111 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163615 0.011823 0.100896 0.146666 0.310878
+ 0.335967 0.378024 0.407317
+
+
+ k=( 0.000000 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147500 -0.009116 0.094899 0.132985 0.270626
+ 0.356049 0.397572 0.412258
+
+
+ k=( -0.111111 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122437 -0.030788 0.069179 0.113230 0.291024
+ 0.346659 0.390282 0.479096
+
+
+ k=( -0.222222 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093423 -0.055017 0.059246 0.085568 0.343711
+ 0.355316 0.374634 0.436209
+
+
+ k=( 0.666667 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097547 -0.048784 0.061523 0.080911 0.346072
+ 0.350041 0.373358 0.440554
+
+
+ k=( 0.555556 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125937 -0.022156 0.070718 0.105886 0.286354
+ 0.351668 0.385263 0.480628
+
+
+ k=( 0.444444 0.111111 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133913 -0.013404 0.092962 0.111508 0.241158
+ 0.283572 0.478323 0.480871
+
+
+ k=( 0.333333 0.111111 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153753 0.012445 0.095195 0.118980 0.273444
+ 0.310524 0.402767 0.466291
+
+
+ k=( 0.222222 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163587 0.011512 0.101809 0.146042 0.310476
+ 0.335206 0.378640 0.409064
+
+
+ k=( 0.111111 0.111111 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163011 -0.008656 0.128772 0.164607 0.292702
+ 0.338562 0.348910 0.472761
+
+
+ k=( 0.000000 0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152470 -0.026481 0.133392 0.154507 0.287827
+ 0.333143 0.355790 0.449996
+
+
+ k=( -0.111111 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133329 -0.037373 0.089779 0.141346 0.310583
+ 0.328710 0.400404 0.440718
+
+
+ k=( -0.222222 0.111111 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108135 -0.047597 0.056391 0.116496 0.300711
+ 0.373507 0.424562 0.444467
+
+
+ k=( 0.666667 0.111111 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083651 -0.066855 0.057418 0.097685 0.282997
+ 0.337841 0.447238 0.458981
+
+
+ k=( 0.555556 0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105951 -0.045297 0.084656 0.091510 0.267532
+ 0.278610 0.465143 0.535450
+
+
+ k=( 0.444444 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108899 -0.046773 0.103235 0.106873 0.228438
+ 0.243916 0.544599 0.545104
+
+
+ k=( 0.333333 0.000000 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132760 -0.016957 0.092067 0.115205 0.244238
+ 0.279979 0.479889 0.485021
+
+
+ k=( 0.222222 0.000000 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147393 -0.009745 0.096561 0.132041 0.269259
+ 0.357131 0.397360 0.413956
+
+
+ k=( 0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152410 -0.026706 0.134675 0.153442 0.287354
+ 0.331573 0.358003 0.451120
+
+
+ k=( 0.000000 0.000000 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148642 -0.042575 0.160062 0.169132 0.262150
+ 0.326410 0.337164 0.491927
+
+
+ k=( -0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137974 -0.048174 0.125660 0.158291 0.287067
+ 0.332373 0.348737 0.505690
+
+
+ k=( 0.222222 0.000000 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122505 -0.045135 0.077910 0.137676 0.274764
+ 0.388984 0.399608 0.428465
+
+
+ k=( 0.333333 0.000000 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102677 -0.051272 0.059867 0.119117 0.252256
+ 0.337270 0.468608 0.474212
+
+
+ k=( 0.555556 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.078474 -0.077363 0.081258 0.108248 0.239502
+ 0.264779 0.538562 0.551413
+
+
+ k=( 0.444444 -0.111111 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084109 -0.071571 0.084954 0.104556 0.234726
+ 0.269327 0.541743 0.551730
+
+
+ k=( 0.333333 -0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103600 -0.049506 0.084206 0.094377 0.265845
+ 0.279578 0.471764 0.536105
+
+
+ k=( 0.222222 -0.111111 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122129 -0.031676 0.069958 0.113224 0.289558
+ 0.347963 0.391349 0.479274
+
+
+ k=( 0.111111 -0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133163 -0.037753 0.089737 0.141735 0.309839
+ 0.329372 0.400208 0.441880
+
+
+ k=( 0.000000 -0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137915 -0.048240 0.124477 0.159654 0.287522
+ 0.333934 0.346263 0.505543
+
+
+ k=( 0.111111 0.111111 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138153 -0.047979 0.130465 0.152824 0.285868
+ 0.330286 0.353447 0.506323
+
+
+ k=( 0.222222 0.111111 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133849 -0.036787 0.095366 0.134739 0.313951
+ 0.321067 0.407414 0.441289
+
+
+ k=( 0.333333 0.111111 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123242 -0.029372 0.072701 0.108563 0.290730
+ 0.347842 0.386361 0.483788
+
+
+ k=( 0.444444 0.111111 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105166 -0.046751 0.084807 0.092220 0.266954
+ 0.278934 0.467494 0.535857
+
+
+ k=( 0.555556 0.222222 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107504 -0.043139 0.060397 0.115273 0.247610
+ 0.341744 0.466893 0.471877
+
+
+ k=( 0.333333 -0.222222 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088828 -0.060830 0.060608 0.093662 0.278259
+ 0.342445 0.448234 0.458743
+
+
+ k=( 0.222222 -0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092355 -0.056556 0.059054 0.086289 0.344310
+ 0.355083 0.375080 0.435353
+
+
+ k=( 0.111111 -0.222222 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107761 -0.048133 0.055891 0.117151 0.302189
+ 0.371762 0.424121 0.444565
+
+
+ k=( 0.000000 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122418 -0.045102 0.076694 0.138745 0.276222
+ 0.388455 0.397627 0.428199
+
+
+ k=( 0.111111 0.222222 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133844 -0.036652 0.093967 0.136107 0.313706
+ 0.322507 0.405715 0.440282
+
+
+ k=( 0.222222 0.222222 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139156 -0.021638 0.074186 0.147350 0.284874
+ 0.388294 0.391059 0.464109
+
+
+ k=( 0.333333 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136452 -0.012567 0.062918 0.127526 0.315591
+ 0.353309 0.384294 0.457796
+
+
+ k=( 0.444444 0.222222 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125404 -0.023438 0.069405 0.108331 0.285807
+ 0.351643 0.387931 0.477879
+
+
+ k=( 0.555556 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128116 -0.032855 0.075274 0.133560 0.270061
+ 0.385933 0.396245 0.434509
+
+
+ k=( 0.333333 0.666667 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114055 -0.036412 0.056700 0.110434 0.296334
+ 0.367917 0.431056 0.448197
+
+
+ k=( 0.222222 0.666667 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096830 -0.049910 0.060978 0.081911 0.344986
+ 0.351752 0.373606 0.439645
+
+
+ k=( 0.111111 0.666667 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082090 -0.068550 0.056669 0.098526 0.284299
+ 0.336622 0.447320 0.458708
+
+
+ k=( 0.000000 0.333333 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102599 -0.051145 0.058677 0.119961 0.253650
+ 0.336088 0.467520 0.473761
+
+
+ k=( 0.111111 0.333333 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123269 -0.029057 0.071175 0.109777 0.291967
+ 0.346539 0.386542 0.482353
+
+
+ k=( 0.222222 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136471 -0.012477 0.062848 0.127497 0.315710
+ 0.352931 0.384607 0.458046
+
+
+ k=( 0.333333 0.333333 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141151 -0.014450 0.068537 0.148211 0.285077
+ 0.382633 0.384140 0.470155
+
+
+ k=( 0.444444 0.333333 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137818 -0.026205 0.087742 0.136429 0.306868
+ 0.323337 0.398963 0.446858
+
+
+ k=( 0.444444 0.555556 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143519 -0.035838 0.123536 0.153718 0.283274
+ 0.328614 0.344756 0.501150
+
+
+ k=( 0.333333 0.555556 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138010 -0.026039 0.090513 0.133232 0.307766
+ 0.320180 0.402669 0.447782
+
+
+ k=( 0.222222 0.555556 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125739 -0.022825 0.071412 0.105803 0.284926
+ 0.353161 0.386201 0.480745
+
+
+ k=( 0.111111 0.555556 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105703 -0.045728 0.084051 0.092346 0.266685
+ 0.279404 0.466263 0.535482
+
+
+ k=( 0.000000 0.555556 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079463 -0.076274 0.080299 0.108986 0.240824
+ 0.263607 0.537596 0.551238
+
+
+ k=( 0.111111 0.444444 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105311 -0.046454 0.084192 0.092632 0.266418
+ 0.279550 0.467439 0.535665
+
+
+ k=( 0.222222 0.444444 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125473 -0.023463 0.070731 0.107041 0.284672
+ 0.353135 0.387540 0.479334
+
+
+ k=( 0.333333 0.444444 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137851 -0.026285 0.089041 0.135067 0.306831
+ 0.322233 0.400715 0.447878
+
+
+ k=( 0.444444 0.444444 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143466 -0.035899 0.122144 0.155322 0.283736
+ 0.329990 0.342428 0.501109
+
+
+ k=( 0.444444 0.444444 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155892 -0.016240 0.130911 0.150326 0.283726
+ 0.329357 0.351648 0.454679
+
+
+ k=( 0.333333 0.444444 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165242 0.000192 0.122443 0.165163 0.289830
+ 0.335665 0.341500 0.475885
+
+
+ k=( 0.222222 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164788 0.018348 0.097308 0.144991 0.304808
+ 0.334404 0.384424 0.404723
+
+
+ k=( 0.111111 0.444444 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154000 0.013880 0.094611 0.118036 0.273641
+ 0.310805 0.401369 0.466704
+
+
+ k=( 0.000000 0.444444 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133200 -0.015303 0.089611 0.116052 0.245471
+ 0.279251 0.479041 0.482459
+
+
+ k=( -0.111111 0.444444 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104551 -0.047804 0.083595 0.094014 0.265900
+ 0.279803 0.469520 0.535942
+
+
+ k=( -0.222222 0.444444 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.089973 -0.059387 0.061361 0.092607 0.277035
+ 0.343677 0.449398 0.457782
+
+
+ k=( 0.666667 0.444444 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114248 -0.036042 0.056784 0.110244 0.294847
+ 0.370480 0.432309 0.446762
+
+
+ k=( 0.555556 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138107 -0.025617 0.089279 0.134173 0.308806
+ 0.320382 0.400949 0.445762
+
+
+ k=( 0.444444 0.333333 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165343 0.000488 0.123798 0.163160 0.289509
+ 0.335413 0.342741 0.475631
+
+
+ k=( 0.333333 0.333333 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179955 0.017494 0.165430 0.170026 0.265770
+ 0.329473 0.334653 0.490746
+
+
+ k=( 0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184128 0.039434 0.149050 0.150888 0.287487
+ 0.330615 0.364860 0.405025
+
+
+ k=( 0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177346 0.049581 0.122922 0.130338 0.258633
+ 0.324892 0.404632 0.417088
+
+
+ k=( 0.000000 0.333333 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159802 0.022411 0.115980 0.121805 0.233467
+ 0.280593 0.469580 0.469776
+
+
+ k=( -0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133000 -0.016614 0.097150 0.110278 0.239474
+ 0.284374 0.480995 0.485834
+
+
+ k=( -0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105505 -0.047359 0.064120 0.113990 0.246102
+ 0.342963 0.472600 0.473835
+
+
+ k=( 0.666667 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113788 -0.036122 0.048697 0.126521 0.260438
+ 0.422336 0.445171 0.458716
+
+
+ k=( 0.555556 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141791 -0.012877 0.070034 0.145328 0.282338
+ 0.384274 0.386877 0.469621
+
+
+ k=( 0.444444 0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164954 0.019223 0.097526 0.143721 0.306107
+ 0.333273 0.383823 0.404408
+
+
+ k=( 0.333333 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184173 0.039813 0.147100 0.152355 0.287879
+ 0.331819 0.363324 0.403749
+
+
+ k=( 0.222222 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192884 0.061210 0.130109 0.182530 0.301669
+ 0.331814 0.343424 0.428950
+
+
+ k=( 0.111111 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190425 0.068445 0.120694 0.162155 0.293323
+ 0.343531 0.367199 0.388893
+
+
+ k=( 0.000000 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176847 0.045023 0.121117 0.136666 0.261649
+ 0.321076 0.406677 0.419208
+
+
+ k=( -0.111111 0.222222 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153114 0.009247 0.094915 0.122634 0.272164
+ 0.310652 0.406595 0.466407
+
+
+ k=( -0.222222 0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123458 -0.029092 0.073796 0.107952 0.284146
+ 0.353731 0.389930 0.482812
+
+
+ k=( 0.666667 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112090 -0.040960 0.059641 0.110144 0.294606
+ 0.374914 0.427905 0.446673
+
+
+ k=( 0.555556 0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137459 -0.009255 0.062825 0.124924 0.312878
+ 0.354257 0.384567 0.458718
+
+
+ k=( 0.444444 0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154198 0.014942 0.094667 0.116882 0.274210
+ 0.310538 0.400055 0.466812
+
+
+ k=( 0.333333 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177389 0.050157 0.120952 0.131627 0.259417
+ 0.324342 0.404276 0.416168
+
+
+ k=( 0.222222 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190419 0.068308 0.120821 0.162226 0.293366
+ 0.343601 0.366988 0.388700
+
+
+ k=( 0.111111 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192328 0.054805 0.136638 0.180968 0.304775
+ 0.338634 0.343311 0.424773
+
+
+ k=( 0.000000 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183023 0.031759 0.148599 0.157987 0.292631
+ 0.335467 0.365892 0.398123
+
+
+ k=( -0.111111 0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163130 0.010042 0.097844 0.152275 0.307976
+ 0.341568 0.378026 0.402932
+
+
+ k=( -0.222222 0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134954 -0.016978 0.062470 0.131468 0.319248
+ 0.351893 0.384171 0.457563
+
+
+ k=( -0.333333 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110399 -0.043525 0.056505 0.114243 0.301356
+ 0.366967 0.425534 0.447141
+
+
+ k=( 0.555556 0.111111 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124659 -0.025411 0.070247 0.108238 0.291132
+ 0.347244 0.384765 0.481651
+
+
+ k=( 0.444444 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133365 -0.014866 0.090096 0.115324 0.244656
+ 0.280031 0.477997 0.482593
+
+
+ k=( 0.333333 0.000000 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159777 0.022183 0.117037 0.121039 0.233610
+ 0.280342 0.469421 0.469774
+
+
+ k=( 0.222222 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176778 0.044154 0.123013 0.135868 0.261023
+ 0.321240 0.406709 0.420386
+
+
+ k=( 0.111111 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182968 0.031328 0.149454 0.157749 0.292275
+ 0.333798 0.367735 0.399377
+
+
+ k=( 0.000000 0.000000 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178115 0.008604 0.166629 0.175732 0.269637
+ 0.331314 0.341725 0.491544
+
+
+ k=( -0.111111 0.000000 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162683 -0.009542 0.124821 0.170477 0.293524
+ 0.337840 0.346801 0.472836
+
+
+ k=( -0.222222 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138136 -0.023823 0.071682 0.151758 0.288538
+ 0.384208 0.389057 0.464700
+
+
+ k=( -0.333333 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109295 -0.044115 0.046715 0.132230 0.266722
+ 0.415435 0.438916 0.463376
+
+
+ k=( 0.555556 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104479 -0.047959 0.058123 0.119249 0.252409
+ 0.337213 0.465623 0.473207
+
+
+ k=( 0.444444 -0.111111 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104399 -0.048105 0.084091 0.093719 0.266397
+ 0.279225 0.469580 0.536137
+
+
+ k=( 0.333333 -0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132729 -0.017453 0.096829 0.111275 0.240381
+ 0.283324 0.481175 0.486571
+
+
+ k=( 0.222222 -0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152865 0.007938 0.095382 0.123557 0.271986
+ 0.310365 0.407913 0.466322
+
+
+ k=( 0.111111 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162937 0.009100 0.097909 0.153348 0.306887
+ 0.342393 0.378607 0.403296
+
+
+ k=( 0.000000 -0.111111 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162570 -0.009867 0.123863 0.172065 0.293887
+ 0.337997 0.345646 0.473876
+
+
+ k=( -0.111111 -0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152246 -0.027307 0.140467 0.148116 0.286032
+ 0.328672 0.362720 0.454685
+
+
+ k=( -0.222222 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133385 -0.037816 0.094804 0.136256 0.310380
+ 0.324328 0.406609 0.445201
+
+
+ k=( -0.333333 -0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108583 -0.047209 0.058487 0.114140 0.301113
+ 0.370239 0.422497 0.447633
+
+
+ k=( 0.555556 -0.111111 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083395 -0.067170 0.057490 0.097690 0.282977
+ 0.337792 0.448018 0.458424
+
+
+ k=( 0.444444 -0.222222 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088684 -0.061033 0.060688 0.093661 0.278242
+ 0.342388 0.449161 0.458042
+
+
+ k=( 0.333333 -0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104363 -0.049256 0.063857 0.115020 0.247307
+ 0.341734 0.472433 0.474597
+
+
+ k=( 0.222222 -0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122674 -0.030973 0.073576 0.109420 0.285130
+ 0.352538 0.391039 0.482510
+
+
+ k=( 0.111111 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134411 -0.018594 0.062594 0.132594 0.320794
+ 0.351366 0.383891 0.457177
+
+
+ k=( 0.000000 -0.222222 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137785 -0.024605 0.071064 0.152979 0.290016
+ 0.382936 0.388094 0.465350
+
+
+ k=( -0.111111 -0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133214 -0.038061 0.093392 0.137983 0.309634
+ 0.326188 0.404725 0.445343
+
+
+ k=( -0.222222 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122824 -0.045128 0.082077 0.133679 0.271007
+ 0.391012 0.403928 0.430089
+
+
+ k=( 0.333333 0.222222 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109667 -0.045664 0.060485 0.111616 0.297233
+ 0.374787 0.423395 0.448088
+
+
+ k=( 0.444444 0.222222 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095829 -0.051523 0.060923 0.082662 0.346738
+ 0.350135 0.374228 0.438978
+
+
+ k=( 0.444444 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113798 -0.036747 0.055686 0.111721 0.296094
+ 0.369752 0.431889 0.446563
+
+
+ k=( 0.333333 0.666667 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112913 -0.037785 0.048356 0.127706 0.261714
+ 0.420651 0.443800 0.459536
+
+
+ k=( 0.222222 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110824 -0.043344 0.059440 0.111560 0.295810
+ 0.375747 0.426169 0.446189
+
+
+ k=( 0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109068 -0.045931 0.056431 0.115460 0.302661
+ 0.367683 0.424100 0.446359
+
+
+ k=( 0.000000 -0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108326 -0.045730 0.046400 0.133159 0.268135
+ 0.414053 0.437542 0.465294
+
+
+ k=( -0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108125 -0.047793 0.057406 0.115404 0.302548
+ 0.369340 0.422580 0.446584
+
+
+ k=( 0.222222 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109580 -0.045713 0.059889 0.112240 0.297179
+ 0.375650 0.423878 0.446952
+
+
+ k=( 0.333333 0.333333 0.666667): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112016 -0.039462 0.048082 0.128773 0.263092
+ 0.418865 0.442330 0.460886
+
+
+ k=( 0.444444 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113481 -0.037276 0.055159 0.112464 0.297568
+ 0.368012 0.430947 0.447254
+
+
+ k=( 0.444444 0.555556 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137948 -0.025862 0.087824 0.136011 0.307740
+ 0.322522 0.399064 0.445837
+
+
+ k=( 0.333333 0.555556 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141473 -0.013650 0.069227 0.146837 0.283645
+ 0.383206 0.385806 0.469673
+
+
+ k=( 0.222222 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136978 -0.010819 0.062755 0.126258 0.314234
+ 0.353536 0.384705 0.458491
+
+
+ k=( 0.111111 0.555556 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123985 -0.027071 0.069940 0.109631 0.292162
+ 0.346217 0.385761 0.481285
+
+
+ k=( 0.000000 0.555556 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103528 -0.049458 0.057802 0.120028 0.253727
+ 0.336051 0.465992 0.473313
+
+
+ k=( -0.111111 0.555556 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.081969 -0.068693 0.056696 0.098529 0.284291
+ 0.336604 0.447606 0.458506
+
+
+ k=( 0.222222 0.444444 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095971 -0.051269 0.060717 0.082731 0.345462
+ 0.351663 0.374045 0.438830
+
+
+ k=( 0.333333 0.444444 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113617 -0.037092 0.055643 0.111830 0.297708
+ 0.367101 0.430570 0.447921
+
+
+ k=( 0.555556 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128005 -0.032871 0.073974 0.134789 0.271486
+ 0.385174 0.394438 0.434305
+
+
+ k=( 0.444444 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149732 -0.000503 0.092026 0.129261 0.266251
+ 0.360339 0.396090 0.407818
+
+
+ k=( 0.333333 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164808 0.018814 0.095613 0.146384 0.305534
+ 0.336027 0.383081 0.400937
+
+
+ k=( 0.222222 0.444444 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169704 0.028586 0.084911 0.164768 0.302281
+ 0.366318 0.374107 0.419601
+
+
+ k=( 0.111111 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164006 0.013941 0.099870 0.145729 0.310660
+ 0.335164 0.378561 0.405937
+
+
+ k=( 0.000000 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148038 -0.006921 0.092898 0.133194 0.270733
+ 0.356016 0.397208 0.410330
+
+
+ k=( -0.111111 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123161 -0.028840 0.068015 0.113078 0.291177
+ 0.346343 0.389545 0.477969
+
+
+ k=( -0.222222 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094307 -0.053729 0.059536 0.084838 0.343380
+ 0.355081 0.374331 0.437167
+
+
+ k=( 0.666667 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097470 -0.048929 0.061661 0.080857 0.347690
+ 0.348287 0.373449 0.440649
+
+
+ k=( 0.555556 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125887 -0.022064 0.069313 0.107181 0.287586
+ 0.350079 0.385664 0.479192
+
+
+ k=( 0.444444 0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164966 0.019476 0.096628 0.144437 0.306486
+ 0.334059 0.383132 0.402566
+
+
+ k=( 0.333333 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184219 0.040227 0.145712 0.153207 0.288263
+ 0.333302 0.361515 0.402508
+
+
+ k=( 0.222222 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192966 0.061926 0.130829 0.180542 0.301380
+ 0.333594 0.342430 0.428559
+
+
+ k=( 0.111111 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190546 0.070183 0.120219 0.160521 0.293742
+ 0.343035 0.366536 0.389174
+
+
+ k=( 0.000000 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177015 0.046835 0.119018 0.136786 0.261857
+ 0.321398 0.405911 0.417654
+
+
+ k=( -0.111111 0.333333 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153340 0.010430 0.094539 0.121784 0.272506
+ 0.310660 0.405298 0.466395
+
+
+ k=( -0.222222 0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123731 -0.028499 0.074542 0.106718 0.284370
+ 0.353727 0.388664 0.484177
+
+
+ k=( 0.666667 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112183 -0.040889 0.060245 0.109492 0.294664
+ 0.374003 0.427398 0.447929
+
+
+ k=( 0.555556 0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137448 -0.009311 0.062870 0.124941 0.312818
+ 0.354478 0.384368 0.458581
+
+
+ k=( 0.444444 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169973 0.030302 0.084740 0.163071 0.301054
+ 0.367741 0.373548 0.420108
+
+
+ k=( 0.333333 0.222222 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.193047 0.062591 0.131789 0.178348 0.301176
+ 0.335912 0.340849 0.428281
+
+
+ k=( 0.222222 0.222222 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205870 0.086461 0.177001 0.181749 0.279018
+ 0.328029 0.332508 0.438876
+
+
+ k=( 0.111111 0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207409 0.108006 0.160523 0.168109 0.285369
+ 0.332392 0.359311 0.385707
+
+
+ k=( 0.000000 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197525 0.094416 0.142238 0.149381 0.254361
+ 0.336380 0.397164 0.398120
+
+
+ k=( -0.111111 0.222222 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176849 0.044455 0.128862 0.130134 0.257940
+ 0.323684 0.407121 0.421692
+
+
+ k=( -0.222222 0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148066 -0.007987 0.101580 0.126259 0.263204
+ 0.362270 0.397650 0.416522
+
+
+ k=( -0.333333 0.222222 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125303 -0.040034 0.081577 0.131545 0.268441
+ 0.389923 0.403422 0.432844
+
+
+ k=( 0.555556 0.222222 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140640 -0.017235 0.073521 0.144831 0.282209
+ 0.386923 0.391653 0.466432
+
+
+ k=( 0.444444 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164364 0.015746 0.099891 0.144000 0.310256
+ 0.333456 0.379711 0.406287
+
+
+ k=( 0.333333 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190662 0.071768 0.120079 0.158743 0.294273
+ 0.342522 0.365721 0.389313
+
+
+ k=( 0.222222 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207432 0.108615 0.161575 0.166256 0.285662
+ 0.333162 0.358179 0.385018
+
+
+ k=( 0.111111 0.111111 0.222222): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213043 0.121784 0.157146 0.195707 0.312774
+ 0.317129 0.322974 0.399145
+
+
+ k=( 0.000000 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207136 0.100939 0.165595 0.170637 0.287360
+ 0.334453 0.358971 0.384559
+
+
+ k=( -0.111111 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190060 0.064034 0.120845 0.167630 0.291979
+ 0.343828 0.370072 0.388810
+
+
+ k=( -0.222222 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163481 0.011448 0.098809 0.150328 0.303953
+ 0.338473 0.382773 0.408167
+
+
+ k=( -0.333333 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135115 -0.033524 0.092176 0.136540 0.307377
+ 0.324838 0.404002 0.447931
+
+
+ k=( 0.555556 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135828 -0.031835 0.092954 0.134153 0.312526
+ 0.320116 0.404984 0.441955
+
+
+ k=( 0.444444 0.000000 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148461 -0.005369 0.092563 0.132447 0.269485
+ 0.357157 0.396462 0.410172
+
+
+ k=( 0.333333 0.000000 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177115 0.047734 0.118891 0.136062 0.261448
+ 0.321909 0.405098 0.417353
+
+
+ k=( 0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197518 0.094043 0.143555 0.148530 0.254437
+ 0.336156 0.397228 0.397871
+
+
+ k=( 0.111111 0.000000 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207107 0.100180 0.165162 0.172169 0.287121
+ 0.333554 0.359990 0.384991
+
+
+ k=( 0.000000 0.000000 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205252 0.077742 0.179183 0.188601 0.283565
+ 0.328418 0.336848 0.435088
+
+
+ k=( -0.111111 0.000000 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192075 0.052984 0.133767 0.187444 0.305131
+ 0.332348 0.347760 0.425545
+
+
+ k=( -0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168603 0.022149 0.085418 0.171324 0.306959
+ 0.361221 0.376654 0.417547
+
+
+ k=( -0.333333 0.000000 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138984 -0.020978 0.069508 0.152122 0.288610
+ 0.381218 0.386885 0.467507
+
+
+ k=( 0.555556 0.000000 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124753 -0.040089 0.074716 0.138137 0.274946
+ 0.386089 0.395848 0.430784
+
+
+ k=( 0.444444 -0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123567 -0.027820 0.067694 0.112882 0.289856
+ 0.347367 0.389882 0.476986
+
+
+ k=( 0.333333 -0.111111 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153316 0.010254 0.094749 0.121786 0.272672
+ 0.310392 0.405347 0.466203
+
+
+ k=( 0.222222 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176724 0.043271 0.128821 0.131434 0.258504
+ 0.322792 0.407563 0.422292
+
+
+ k=( 0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189931 0.062400 0.121385 0.169152 0.291682
+ 0.343831 0.370943 0.388690
+
+
+ k=( 0.000000 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191988 0.052294 0.133235 0.189232 0.305470
+ 0.330636 0.348713 0.425962
+
+
+ k=( -0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182815 0.030216 0.151201 0.157566 0.291169
+ 0.330132 0.371984 0.403299
+
+
+ k=( -0.222222 -0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163041 0.009011 0.100947 0.149999 0.306635
+ 0.338017 0.380636 0.410278
+
+
+ k=( -0.333333 -0.111111 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134922 -0.017114 0.062569 0.131518 0.319007
+ 0.352541 0.383699 0.457112
+
+
+ k=( -0.444444 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109867 -0.044125 0.054571 0.116628 0.300793
+ 0.370371 0.427443 0.444635
+
+
+ k=( 0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094148 -0.053997 0.059720 0.084788 0.343905
+ 0.354258 0.374566 0.437306
+
+
+ k=( 0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123225 -0.029806 0.075069 0.106977 0.285592
+ 0.352506 0.388550 0.485129
+
+
+ k=( 0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147595 -0.009678 0.101760 0.127355 0.264368
+ 0.360929 0.398096 0.417170
+
+
+ k=( 0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163096 0.009572 0.099092 0.151842 0.304560
+ 0.339874 0.381626 0.407855
+
+
+ k=( 0.000000 -0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168318 0.020508 0.085752 0.172720 0.308432
+ 0.359666 0.377538 0.416946
+
+
+ k=( -0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162875 0.008380 0.100134 0.151661 0.305940
+ 0.339617 0.380580 0.408913
+
+
+ k=( -0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147123 -0.011326 0.102044 0.128258 0.265620
+ 0.359573 0.398734 0.417604
+
+
+ k=( -0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122445 -0.031656 0.074832 0.108409 0.286660
+ 0.351268 0.389671 0.484812
+
+
+ k=( -0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093151 -0.055462 0.059530 0.085498 0.344610
+ 0.353929 0.375026 0.436425
+
+
+ k=( 0.444444 0.666667 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096615 -0.050306 0.061324 0.081786 0.347245
+ 0.349107 0.373877 0.439890
+
+
+ k=( 0.333333 0.666667 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111003 -0.043223 0.060638 0.110286 0.295923
+ 0.373970 0.425179 0.448588
+
+
+ k=( -0.222222 0.333333 -0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124092 -0.042565 0.081789 0.132688 0.269671
+ 0.390342 0.403805 0.431503
+
+
+ k=( 0.111111 -0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134096 -0.035913 0.092091 0.138144 0.308086
+ 0.326456 0.403414 0.446731
+
+
+ k=( 0.000000 -0.333333 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138217 -0.023189 0.069994 0.153165 0.290051
+ 0.381402 0.387016 0.466879
+
+
+ k=( -0.111111 -0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134398 -0.018644 0.062630 0.132613 0.320691
+ 0.351619 0.383719 0.457000
+
+
+ k=( -0.222222 -0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122166 -0.032230 0.074085 0.109618 0.286422
+ 0.351297 0.390894 0.483560
+
+
+ k=( -0.333333 -0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103189 -0.051145 0.063630 0.115932 0.248598
+ 0.340468 0.473305 0.474329
+
+
+ k=( -0.444444 -0.333333 0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087419 -0.062590 0.060015 0.094615 0.279535
+ 0.341077 0.448522 0.458583
+
+
+ k=( 0.444444 0.555556 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125619 -0.022709 0.068680 0.108387 0.287291
+ 0.350084 0.386988 0.477856
+
+
+ k=( 0.333333 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136947 -0.010966 0.062871 0.126303 0.314061
+ 0.354132 0.384188 0.458110
+
+
+ k=( 0.222222 0.555556 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139908 -0.019434 0.073813 0.146161 0.283477
+ 0.387349 0.391636 0.465166
+
+
+ k=( 0.111111 0.555556 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134851 -0.034167 0.092737 0.135862 0.312800
+ 0.322186 0.404465 0.440685
+
+
+ k=( 0.000000 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123573 -0.042555 0.075107 0.138980 0.276311
+ 0.386926 0.395738 0.429469
+
+
+ k=( 0.111111 0.444444 -0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108672 -0.046350 0.054975 0.117220 0.302238
+ 0.370166 0.425578 0.444579
+
+
+ k=( 0.222222 0.444444 -0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092245 -0.056730 0.059156 0.086266 0.344654
+ 0.354550 0.375235 0.435431
+
+
+ k=( 0.333333 0.444444 -0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087520 -0.062451 0.059967 0.094615 0.279546
+ 0.341111 0.447989 0.458976
+
+
+ k=( 0.555556 0.555556 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107273 -0.043338 0.059306 0.116251 0.248979
+ 0.340439 0.465700 0.471688
+
+
+ k=( 0.444444 0.444444 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133965 -0.013123 0.091689 0.112436 0.242313
+ 0.282553 0.478357 0.479609
+
+
+ k=( 0.333333 0.444444 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153962 0.013578 0.095020 0.117984 0.273928
+ 0.310355 0.401439 0.466415
+
+
+ k=( 0.222222 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163954 0.013318 0.101748 0.144422 0.309846
+ 0.333670 0.379817 0.409434
+
+
+ k=( 0.111111 0.444444 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163557 -0.006657 0.128474 0.163340 0.291734
+ 0.336920 0.349308 0.472868
+
+
+ k=( 0.000000 0.444444 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153234 -0.024248 0.131539 0.154970 0.287247
+ 0.333237 0.353593 0.450162
+
+
+ k=( -0.111111 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134345 -0.034884 0.088553 0.141139 0.309753
+ 0.328291 0.399158 0.441074
+
+
+ k=( -0.222222 0.444444 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109392 -0.045285 0.055939 0.115931 0.299234
+ 0.373711 0.426716 0.444049
+
+
+ k=( 0.666667 0.444444 0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085013 -0.065335 0.058133 0.096859 0.281647
+ 0.339114 0.447590 0.458852
+
+
+ k=( 0.555556 0.444444 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105867 -0.045473 0.085103 0.091185 0.267915
+ 0.278179 0.465172 0.535563
+
+
+ k=( 0.444444 0.333333 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154184 0.014826 0.094831 0.116855 0.274321
+ 0.310367 0.400080 0.466706
+
+
+ k=( 0.333333 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177438 0.050847 0.119082 0.132673 0.260201
+ 0.323817 0.404234 0.414963
+
+
+ k=( 0.222222 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190538 0.069950 0.120442 0.160627 0.293815
+ 0.343155 0.366183 0.388870
+
+
+ k=( 0.111111 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192524 0.056711 0.136148 0.179342 0.303750
+ 0.338630 0.342818 0.425291
+
+
+ k=( 0.000000 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183308 0.033764 0.146475 0.158205 0.291892
+ 0.336170 0.363793 0.398015
+
+
+ k=( -0.111111 0.333333 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163525 0.012148 0.096724 0.151477 0.307621
+ 0.340979 0.378533 0.401416
+
+
+ k=( -0.222222 0.333333 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135475 -0.015393 0.062341 0.130388 0.317514
+ 0.352834 0.384151 0.457789
+
+
+ k=( -0.333333 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110837 -0.042924 0.057547 0.112982 0.299870
+ 0.367882 0.425662 0.447995
+
+
+ k=( 0.555556 0.333333 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124654 -0.025679 0.071768 0.106996 0.289837
+ 0.348725 0.384478 0.483080
+
+
+ k=( 0.444444 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164341 0.015434 0.100861 0.143312 0.309843
+ 0.332722 0.380353 0.408036
+
+
+ k=( 0.333333 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190659 0.071675 0.120171 0.158780 0.294302
+ 0.342570 0.365583 0.389200
+
+
+ k=( 0.222222 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207456 0.109357 0.162559 0.164315 0.285927
+ 0.334092 0.356952 0.384361
+
+
+ k=( 0.111111 0.222222 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213097 0.123805 0.156560 0.193645 0.312082
+ 0.318933 0.321866 0.399000
+
+
+ k=( 0.000000 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207222 0.103162 0.163583 0.170046 0.287202
+ 0.335035 0.357772 0.384134
+
+
+ k=( -0.111111 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190184 0.065645 0.120280 0.166232 0.292308
+ 0.343714 0.369133 0.388843
+
+
+ k=( -0.222222 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163645 0.012108 0.099590 0.148670 0.304609
+ 0.336847 0.382892 0.409575
+
+
+ k=( -0.333333 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135279 -0.033279 0.093603 0.134790 0.308053
+ 0.323021 0.405955 0.447795
+
+
+ k=( 0.555556 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135840 -0.031964 0.094409 0.132726 0.312952
+ 0.318483 0.406823 0.442854
+
+
+ k=( 0.444444 0.111111 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164094 -0.004657 0.128359 0.161826 0.290866
+ 0.335936 0.349020 0.473621
+
+
+ k=( 0.333333 0.111111 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192717 0.058621 0.135848 0.177478 0.302885
+ 0.339512 0.341355 0.425857
+
+
+ k=( 0.222222 0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213150 0.125776 0.156343 0.191246 0.312132
+ 0.320051 0.320758 0.398808
+
+
+ k=( 0.111111 0.111111 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222684 0.162995 0.191033 0.196226 0.293749
+ 0.311784 0.315371 0.365316
+
+
+ k=( 0.000000 0.111111 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220647 0.163577 0.176761 0.187264 0.283109
+ 0.331963 0.335725 0.356947
+
+
+ k=( -0.111111 0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207152 0.101569 0.159982 0.176470 0.285395
+ 0.330992 0.362783 0.386983
+
+
+ k=( -0.222222 0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183293 0.033440 0.148897 0.157035 0.288995
+ 0.328882 0.371070 0.405582
+
+
+ k=( -0.333333 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153673 -0.023237 0.140149 0.145904 0.283969
+ 0.326670 0.361999 0.457095
+
+
+ k=( 0.555556 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140535 -0.042905 0.130210 0.150430 0.283956
+ 0.328007 0.353076 0.504344
+
+
+ k=( 0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153920 -0.022244 0.131002 0.154288 0.286264
+ 0.331695 0.353685 0.451364
+
+
+ k=( 0.333333 0.000000 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183537 0.035342 0.145587 0.157767 0.290886
+ 0.335100 0.363611 0.399129
+
+
+ k=( 0.222222 0.000000 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207280 0.104601 0.162303 0.169819 0.286859
+ 0.334656 0.357645 0.384141
+
+
+ k=( 0.111111 0.000000 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220645 0.162490 0.178784 0.186434 0.283068
+ 0.332584 0.334987 0.356888
+
+
+ k=( 0.000000 0.000000 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222551 0.152073 0.194847 0.205397 0.299404
+ 0.308613 0.314664 0.362755
+
+
+ k=( -0.111111 0.000000 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212880 0.117065 0.156861 0.202952 0.309998
+ 0.317426 0.325257 0.399502
+
+
+ k=( -0.222222 0.000000 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192301 0.055435 0.131287 0.188138 0.303768
+ 0.329556 0.347911 0.427258
+
+
+ k=( -0.333333 0.000000 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163563 -0.006151 0.121909 0.171490 0.292382
+ 0.335051 0.345054 0.474844
+
+
+ k=( -0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140251 -0.043219 0.122420 0.159331 0.286068
+ 0.331801 0.344748 0.503679
+
+
+ k=( 0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135163 -0.032796 0.087321 0.141263 0.308397
+ 0.328378 0.397786 0.442426
+
+
+ k=( 0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163726 0.013297 0.095722 0.151699 0.306275
+ 0.341232 0.379627 0.400137
+
+
+ k=( 0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190179 0.065519 0.120390 0.166310 0.292347
+ 0.343768 0.368943 0.388644
+
+
+ k=( 0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207089 0.099978 0.161277 0.176985 0.285788
+ 0.331220 0.362818 0.386721
+
+
+ k=( 0.000000 -0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212824 0.115324 0.157466 0.204799 0.310055
+ 0.316443 0.326205 0.399525
+
+
+ k=( -0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207027 0.098482 0.162649 0.177280 0.286204
+ 0.331526 0.362826 0.386492
+
+
+ k=( -0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190052 0.063844 0.121006 0.167761 0.292036
+ 0.343910 0.369781 0.388486
+
+
+ k=( -0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163539 0.012325 0.095851 0.152730 0.305216
+ 0.342108 0.380197 0.400434
+
+
+ k=( -0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135010 -0.033171 0.087299 0.141636 0.307707
+ 0.329003 0.397654 0.443481
+
+
+ k=( -0.444444 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110215 -0.043593 0.055035 0.115994 0.299269
+ 0.372170 0.428160 0.444184
+
+
+ k=( -0.333333 0.222222 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135455 -0.015480 0.062405 0.130419 0.317380
+ 0.353226 0.383847 0.457520
+
+
+ k=( -0.222222 0.222222 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163424 0.010862 0.100688 0.148522 0.305908
+ 0.336650 0.381801 0.410628
+
+
+ k=( -0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183054 0.031810 0.149800 0.157595 0.290040
+ 0.329433 0.371613 0.404440
+
+
+ k=( 0.000000 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192102 0.053495 0.132021 0.189594 0.304755
+ 0.329219 0.348818 0.426846
+
+
+ k=( 0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189928 0.062332 0.121440 0.169203 0.291702
+ 0.343860 0.370838 0.388566
+
+
+ k=( 0.222222 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176603 0.042167 0.129303 0.132093 0.259076
+ 0.321956 0.408197 0.422721
+
+
+ k=( -0.333333 -0.222222 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153076 0.008973 0.095233 0.122648 0.272424
+ 0.310229 0.406675 0.466093
+
+
+ k=( -0.444444 -0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123287 -0.028681 0.068471 0.112873 0.288353
+ 0.348807 0.390904 0.477040
+
+
+ k=( 0.555556 0.333333 -0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084880 -0.065505 0.058179 0.096862 0.281635
+ 0.339082 0.448096 0.458487
+
+
+ k=( -0.333333 0.333333 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109963 -0.044749 0.058555 0.112935 0.299741
+ 0.369494 0.424132 0.448280
+
+
+ k=( -0.222222 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134430 -0.035422 0.094931 0.134666 0.309496
+ 0.322790 0.407252 0.446450
+
+
+ k=( -0.111111 0.333333 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152967 -0.025275 0.139960 0.147397 0.284959
+ 0.327547 0.362488 0.455916
+
+
+ k=( 0.000000 0.333333 -0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163015 -0.008179 0.122420 0.172588 0.293285
+ 0.336249 0.345126 0.474881
+
+
+ k=( 0.111111 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163145 0.010234 0.096918 0.153579 0.305477
+ 0.342680 0.379673 0.402086
+
+
+ k=( 0.222222 0.333333 -0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152850 0.007838 0.095495 0.123567 0.272081
+ 0.310209 0.407944 0.466201
+
+
+ k=( 0.333333 0.333333 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132475 -0.018217 0.096542 0.112137 0.241322
+ 0.282290 0.481735 0.486956
+
+
+ k=( 0.444444 0.333333 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103905 -0.048994 0.084494 0.093828 0.266425
+ 0.279049 0.470734 0.536280
+
+
+ k=( 0.444444 0.555556 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105474 -0.046201 0.085104 0.091618 0.267608
+ 0.278354 0.466346 0.535785
+
+
+ k=( 0.333333 0.555556 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123954 -0.027655 0.072988 0.107177 0.289631
+ 0.348997 0.385295 0.484149
+
+
+ k=( 0.222222 0.555556 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134868 -0.034429 0.095587 0.133071 0.313379
+ 0.319206 0.408009 0.442586
+
+
+ k=( 0.111111 0.555556 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139371 -0.045422 0.130208 0.151791 0.284869
+ 0.328972 0.353441 0.505317
+
+
+ k=( 0.000000 0.444444 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139081 -0.045742 0.122862 0.160195 0.286992
+ 0.333682 0.344232 0.504561
+
+
+ k=( 0.111111 0.444444 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134026 -0.035638 0.088490 0.141900 0.308331
+ 0.329566 0.398835 0.443288
+
+
+ k=( 0.222222 0.444444 -0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122575 -0.030590 0.069571 0.113063 0.288208
+ 0.349088 0.391632 0.478199
+
+
+ k=( 0.333333 0.444444 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103504 -0.049690 0.084495 0.094206 0.266139
+ 0.279235 0.471804 0.536222
+
+
+ k=( 0.444444 0.444444 -0.111111): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082576 -0.073238 0.084195 0.105421 0.236024
+ 0.268058 0.540735 0.551822
+
+
+ k=( 0.444444 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108811 -0.046953 0.104085 0.106164 0.228714
+ 0.243582 0.544760 0.544922
+
+
+ k=( 0.333333 0.444444 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132949 -0.016432 0.092452 0.114499 0.243349
+ 0.280855 0.478920 0.485051
+
+
+ k=( 0.222222 0.444444 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147834 -0.008180 0.096196 0.131337 0.267955
+ 0.358389 0.396533 0.413803
+
+
+ k=( 0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153118 -0.024694 0.134005 0.152936 0.286286
+ 0.330061 0.358104 0.452365
+
+
+ k=( 0.000000 0.444444 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149636 -0.040270 0.158548 0.169602 0.261338
+ 0.324298 0.337392 0.491002
+
+
+ k=( -0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139196 -0.045612 0.125175 0.157520 0.286062
+ 0.330572 0.349195 0.504764
+
+
+ k=( 0.222222 0.555556 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123754 -0.042612 0.077516 0.136862 0.273348
+ 0.388057 0.399761 0.429887
+
+
+ k=( 0.333333 0.555556 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103731 -0.049622 0.060126 0.118356 0.250897
+ 0.338497 0.468006 0.474283
+
+
+ k=( 0.555556 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079707 -0.076170 0.082127 0.107525 0.238142
+ 0.266012 0.539618 0.551498
+
+
+ k=( 0.444444 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133251 -0.015394 0.091473 0.114557 0.243553
+ 0.280892 0.477959 0.483860
+
+
+ k=( 0.333333 0.333333 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159763 0.022047 0.117957 0.120293 0.233696
+ 0.280191 0.469387 0.469711
+
+
+ k=( 0.222222 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176884 0.045093 0.122741 0.135240 0.260543
+ 0.321852 0.405856 0.420129
+
+
+ k=( 0.111111 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183200 0.032890 0.148150 0.157764 0.291171
+ 0.332786 0.367583 0.400500
+
+
+ k=( 0.000000 0.333333 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178492 0.010371 0.165020 0.176112 0.268754
+ 0.329258 0.341963 0.491053
+
+
+ k=( -0.111111 0.333333 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163237 -0.007526 0.124298 0.169449 0.292537
+ 0.336007 0.347386 0.472820
+
+
+ k=( -0.222222 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138909 -0.021608 0.071192 0.150741 0.287038
+ 0.383657 0.389294 0.465445
+
+
+ k=( -0.333333 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110247 -0.042467 0.046973 0.131318 0.265263
+ 0.417050 0.440397 0.461407
+
+
+ k=( 0.555556 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104602 -0.047998 0.059255 0.118421 0.250973
+ 0.338477 0.466573 0.473703
+
+
+ k=( 0.444444 0.222222 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148365 -0.005998 0.094201 0.131532 0.268073
+ 0.358455 0.395997 0.411946
+
+
+ k=( 0.333333 0.222222 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177052 0.046863 0.120729 0.135302 0.260759
+ 0.322201 0.405010 0.418650
+
+
+ k=( 0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197514 0.093823 0.144641 0.147719 0.254482
+ 0.336022 0.397380 0.397607
+
+
+ k=( 0.111111 0.222222 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207165 0.101583 0.163557 0.172294 0.286732
+ 0.333155 0.359928 0.385068
+
+
+ k=( 0.000000 0.222222 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205377 0.079451 0.177335 0.188797 0.282515
+ 0.326951 0.337397 0.435840
+
+
+ k=( -0.111111 0.222222 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192275 0.054911 0.133023 0.186056 0.304041
+ 0.332471 0.347134 0.425966
+
+
+ k=( -0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168886 0.023848 0.085018 0.169954 0.305409
+ 0.362896 0.375768 0.418153
+
+
+ k=( -0.333333 0.222222 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139324 -0.020177 0.070088 0.150920 0.287076
+ 0.382231 0.388168 0.466730
+
+
+ k=( 0.555556 0.222222 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124846 -0.040113 0.075910 0.137088 0.273441
+ 0.386684 0.397892 0.430942
+
+
+ k=( 0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153865 -0.022466 0.132202 0.153303 0.285776
+ 0.330090 0.355980 0.452443
+
+
+ k=( 0.333333 0.111111 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183484 0.034899 0.146450 0.157521 0.290522
+ 0.333384 0.365559 0.400359
+
+
+ k=( 0.222222 0.111111 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207252 0.103778 0.162515 0.170733 0.286627
+ 0.333671 0.358784 0.384644
+
+
+ k=( 0.111111 0.111111 0.000000): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220645 0.161928 0.180116 0.185729 0.283044
+ 0.333357 0.334143 0.356853
+
+
+ k=( 0.000000 0.111111 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222578 0.154112 0.192584 0.205309 0.297998
+ 0.308243 0.316002 0.363265
+
+
+ k=( -0.111111 0.111111 0.000000): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212935 0.118959 0.156049 0.201202 0.309630
+ 0.318889 0.324116 0.399460
+
+
+ k=( -0.222222 0.111111 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192387 0.056162 0.131758 0.186388 0.303394
+ 0.331112 0.347160 0.426794
+
+
+ k=( -0.333333 0.111111 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163673 -0.005822 0.122831 0.169937 0.291997
+ 0.334878 0.346244 0.473820
+
+
+ k=( -0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140307 -0.043155 0.123553 0.158017 0.285594
+ 0.330264 0.347224 0.503743
+
+
+ k=( -0.444444 0.000000 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150595 -0.037986 0.157588 0.169434 0.260580
+ 0.323069 0.336767 0.490123
+
+
+ k=( -0.333333 0.000000 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178866 0.012149 0.163959 0.175861 0.267931
+ 0.328054 0.341367 0.491123
+
+
+ k=( -0.222222 0.000000 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205502 0.081188 0.176028 0.188365 0.281542
+ 0.326170 0.337250 0.436589
+
+
+ k=( -0.111111 0.000000 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222604 0.156268 0.190780 0.204597 0.296719
+ 0.308458 0.316681 0.363765
+
+
+ k=( 0.000000 0.000000 0.000000): 259 3-d basis functions
+ the 8 eigenvalues are:
+ -0.228429 0.198311 0.203902 0.215994 0.293994
+ 0.300756 0.304268 0.321011
+
+
+ fermi energy and band-weighting factors:
+
+FERMIE:
+ first approx. to ef (T=0) : 0.215994 htr (energy of the highest occ. eigenvalue)
+ number of occ. states (T=0) : 1460
+ first approx. to seigv (T=0) : 0.176446 htr
+ sum of weights of occ. states : 4.000000
+ sum of semicore eigenvalues : 0.000000 htr
+ sum of semicore charge : 0.000000 e
+
+
+
+FERHIS: Fermi-Energy by histogram:
+
+ bandgap : 0.012007 htr
+ charge neutrality (T=0) : 0.000000 (zero if the highest occ. eigenvalue is "entirely" occupied)
+
+ EF_NEWTON: Adjust Fermi-Energy by Newton-Method.
+
+ Number of iterations needed : 4
+ The error in the weight is : 0.81922E-14
+ The error in ef is : -0.58844E-12 htr
+
+
+ --> new fermi energy : 0.221269 htr
+ valence charge : 8.000000 e
+ actual charge blw ef-8kt : 7.997257 e
+ actual charge blw ef+8kt : 8.000000 e
+ number of occ. states : 1463
+ sum of the valence weights : 4.000000
+ entropy : 0.000200 *kb htr/K = 0.00000 htr/K
+
+ sum of val. single particle energies: 0.1764462951 htr
+
+
+
+ valence density: spin= 1
+
+ l-like charge
+ atom s p d f total
+ --> 1 0.89050 1.17094 0.08212 0.00603 2.15119
+ --> 2 0.89050 1.17094 0.08212 0.00603 2.15119
+ Energy Parameters for spin: 1
+ Max. mismatch of energy parameters: 0.000000
+
+ energy parameters for window 1
+ atom s p d f
+ --> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+ --> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+
+ total charge for spin 1= 8.000000
+ interst. charge = 3.697628
+ mt charge= 2.151186 2.151186
+
+ total charge = 8.000000
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7107 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0872 4.
+ atom type 1 (spin 1)
+ kinetic energy= 0.285372365574E+03 sum of the eigenvalues= -0.158399795174E+03
+ 0.00178912 electrons lost from core.
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7107 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0872 4.
+ atom type 2 (spin 1)
+ kinetic energy= 0.285372365581E+03 sum of the eigenvalues= -0.158399795229E+03
+ 0.00178912 electrons lost from core.
+
+ alpha= 1.39394 acoff= 0.09674
+
+ alpha= 1.39394 acoff= 0.09674
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+
+ t o t a l e n e r g y
+
+ sum of eigenvalues = -316.6231441088
+
+ density-coulomb potential int -844.4026100507
+
+ density-effective potential i -898.3127841620
+
+ charge density-ex.-corr.energ -41.7445141139
+
+ FORCES: EQUATION A3 FOR ATOM TYPE 1
+ FX_A3= -0.013532 0.000000 FY_A3= -0.008921 0.000000 FZ_A3= -0.004206 0.000000
+ FORCES: EQUATION A3 FOR ATOM TYPE 2
+ FX_A3= 0.013532 0.000000 FY_A3= 0.008921 0.000000 FZ_A3= 0.004206 0.000000
+
+ el.-nucl. inter. diff. m.t. 342.2718666703
+
+ Madelung term for atom type: -6.6358159737
+
+ el.-nucl. inter. diff. m.t. 342.2718666064
+
+ Madelung term for atom type: -6.6358159987
+
+
+ ----> total energy= -580.0715443352 htr
+
+ ***** TOTAL FORCES ON ATOMS *****
+
+ TOTAL FORCE FOR ATOM TYPE= 1 X= 1.292 Y= 1.292 Z= 1.292
+ FX_TOT=-0.013532 FY_TOT=-0.008921 FZ_TOT=-0.004206
+ TOTAL FORCE FOR ATOM TYPE= 2 X= -1.369 Y= -1.344 Z= -1.318
+ FX_TOT= 0.013532 FY_TOT= 0.008921 FZ_TOT= 0.004206
+eps_force= 0.00001max= 0.00000
+
+
+ ---->(tkb*entropy) TS= 0.0000001998 htr
+
+
+ ----> free energy= -580.0715445350 htr
+
+
+ extrapolation for T->0
+ ----> total electron energy= -580.0715444351 htr
+ wrtdop title:alpha Si ordered*
+ wrtdop title:alpha Si ordered*
+ <vi|w|Fm> for it 2 0.000000
+ <vi|w|Fm> for it 3 0.000000
+ <vi|w|Fm> for it 4 0.000000
+ <vi|w|Fm> for it 5 0.000001
+ <vi|w|Fm> for it 6 0.000001
+ <vi|w|Fm> for it 7 0.000006
+ <vi|w|Fm> for it 8 0.000102
+ <vi|w|Fm> for it 9 0.000051
+ <vi|w|Fm> for it10 0.002088
+ <vi|w|Fm> for it11 -0.001438
+ <vi|w|Fm> for it12 0.003012
+ <vi|w|Fm> for it13 -0.028457
+ <vi|w|Fm> for it14 0.087099
+ <vi|w|Fm> for it15 -0.047643
+
+----> distance of charge densities for spin 1 it= 16: 0.000000 me/bohr**3
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+ ******* it= 16 is completed********
+
+
+
+ it= 17
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+ p o t e n t i a l g e n e r a t o r
+
+
+ multipole moments for atom type= 1
+
+ l m original plane wave
+ 0 0 -0.52203E+00 0.00000E+00 0.77848E+00 -0.18829E-14
+ 1 0 0.16734E-02 0.00000E+00 0.14127E-02 -0.12823E-14
+ 1 1 -0.49363E-02 0.31538E-02 -0.40563E-02 0.25988E-02
+ 1 -1 0.49363E-02 0.31538E-02 0.40563E-02 0.25988E-02
+ 1 1 -0.49363E-02 0.31538E-02 -0.40563E-02 0.25988E-02
+ 1 -1 0.49363E-02 0.31538E-02 0.40563E-02 0.25988E-02
+ 2 0 0.52203E-03 0.00000E+00 0.49875E-03 0.12137E-16
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29032E-03 0.58685E-02 -0.27746E-03 0.56344E-02
+ 2 -2 -0.29032E-03 -0.58685E-02 -0.27746E-03 -0.56344E-02
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29032E-03 0.58685E-02 -0.27746E-03 0.56344E-02
+ 2 -2 -0.29032E-03 -0.58685E-02 -0.27746E-03 -0.56344E-02
+ 3 0 -0.84953E-02 0.00000E+00 -0.82483E-02 -0.13193E-14
+ 3 1 -0.10736E-01 0.72030E-02 -0.10356E-01 0.69547E-02
+ 3 -1 0.10736E-01 0.72030E-02 0.10356E-01 0.69547E-02
+ 3 2 -0.55444E-05 0.46967E+00 -0.47340E-05 0.46256E+00
+ 3 -2 -0.55444E-05 -0.46967E+00 -0.47340E-05 -0.46256E+00
+ 3 3 0.13842E-01 0.92682E-02 0.13355E-01 0.89520E-02
+ 3 -3 -0.13842E-01 0.92682E-02 -0.13355E-01 0.89520E-02
+ 3 1 -0.10736E-01 0.72030E-02 -0.10356E-01 0.69547E-02
+ 3 -1 0.10736E-01 0.72030E-02 0.10356E-01 0.69547E-02
+ 3 2 -0.55444E-05 0.46967E+00 -0.47340E-05 0.46256E+00
+ 3 -2 -0.55444E-05 -0.46967E+00 -0.47340E-05 -0.46256E+00
+ 3 3 0.13842E-01 0.92682E-02 0.13355E-01 0.89520E-02
+ 3 -3 -0.13842E-01 0.92682E-02 -0.13355E-01 0.89520E-02
+ 4 0 -0.27309E+00 0.00000E+00 -0.26912E+00 0.99696E-15
+ 4 1 0.34670E-03 -0.37978E-03 0.41295E-03 -0.48739E-03
+ 4 -1 -0.34670E-03 -0.37978E-03 -0.41295E-03 -0.48739E-03
+ 4 2 -0.31491E-03 -0.10924E-02 -0.30581E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10924E-02 -0.30581E-03 0.11522E-02
+ 4 3 0.83823E-03 0.95989E-03 0.10181E-02 0.12472E-02
+ 4 -3 -0.83823E-03 0.95989E-03 -0.10181E-02 0.12472E-02
+ 4 4 -0.16268E+00 -0.84935E-05 -0.16032E+00 -0.79850E-05
+ 4 -4 -0.16268E+00 0.84935E-05 -0.16032E+00 0.79850E-05
+ 4 1 0.34670E-03 -0.37978E-03 0.41295E-03 -0.48739E-03
+ 4 -1 -0.34670E-03 -0.37978E-03 -0.41295E-03 -0.48739E-03
+ 4 2 -0.31491E-03 -0.10924E-02 -0.30581E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10924E-02 -0.30581E-03 0.11522E-02
+ 4 3 0.83823E-03 0.95989E-03 0.10181E-02 0.12472E-02
+ 4 -3 -0.83823E-03 0.95989E-03 -0.10181E-02 0.12472E-02
+ 4 4 -0.16268E+00 -0.84935E-05 -0.16032E+00 -0.79850E-05
+ 4 -4 -0.16268E+00 0.84935E-05 -0.16032E+00 0.79850E-05
+ 5 0 0.53228E-02 0.00000E+00 0.52640E-02 -0.73957E-15
+ 5 1 0.43744E-02 -0.27155E-02 0.42149E-02 -0.26121E-02
+ 5 -1 -0.43744E-02 -0.27155E-02 -0.42149E-02 -0.26121E-02
+ 5 2 0.77404E-05 0.61510E-03 0.76072E-05 0.60126E-03
+ 5 -2 0.77404E-05 -0.61510E-03 0.76072E-05 -0.60126E-03
+ 5 3 0.17820E-01 0.11793E-01 0.17488E-01 0.11572E-01
+ 5 -3 -0.17820E-01 0.11793E-01 -0.17488E-01 0.11572E-01
+ 5 4 -0.46735E-02 -0.48302E-03 -0.45591E-02 -0.47202E-03
+ 5 -4 -0.46735E-02 0.48302E-03 -0.45591E-02 0.47202E-03
+ 5 5 -0.37256E-02 0.26169E-02 -0.37317E-02 0.26183E-02
+ 5 -5 0.37256E-02 0.26169E-02 0.37317E-02 0.26183E-02
+ 5 1 0.43744E-02 -0.27155E-02 0.42149E-02 -0.26121E-02
+ 5 -1 -0.43744E-02 -0.27155E-02 -0.42149E-02 -0.26121E-02
+ 5 2 0.77404E-05 0.61510E-03 0.76072E-05 0.60126E-03
+ 5 -2 0.77404E-05 -0.61510E-03 0.76072E-05 -0.60126E-03
+ 5 3 0.17820E-01 0.11793E-01 0.17488E-01 0.11572E-01
+ 5 -3 -0.17820E-01 0.11793E-01 -0.17488E-01 0.11572E-01
+ 5 4 -0.46735E-02 -0.48302E-03 -0.45591E-02 -0.47202E-03
+ 5 -4 -0.46735E-02 0.48302E-03 -0.45591E-02 0.47202E-03
+ 5 5 -0.37256E-02 0.26169E-02 -0.37317E-02 0.26183E-02
+ 5 -5 0.37256E-02 0.26169E-02 0.37317E-02 0.26183E-02
+ 6 0 0.10281E+00 0.00000E+00 0.10175E+00 0.11640E-14
+ 6 1 -0.64039E-02 0.97175E-02 -0.63488E-02 0.96355E-02
+ 6 -1 0.64039E-02 0.97175E-02 0.63488E-02 0.96355E-02
+ 6 2 0.11843E-03 -0.60791E-02 0.11734E-03 -0.60171E-02
+ 6 -2 0.11843E-03 0.60791E-02 0.11734E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62277E-02 -0.42488E-02 -0.61690E-02
+ 6 -3 0.42897E-02 -0.62277E-02 0.42488E-02 -0.61690E-02
+ 6 4 -0.19311E+00 -0.54792E-05 -0.19113E+00 -0.55820E-05
+ 6 -4 -0.19311E+00 0.54792E-05 -0.19113E+00 0.55820E-05
+ 6 5 -0.97093E-02 0.14433E-01 -0.96202E-02 0.14304E-01
+ 6 -5 0.97093E-02 0.14433E-01 0.96202E-02 0.14304E-01
+ 6 6 0.17606E-03 -0.20776E-02 0.17447E-03 -0.20575E-02
+ 6 -6 0.17606E-03 0.20776E-02 0.17447E-03 0.20575E-02
+ 6 1 -0.64039E-02 0.97175E-02 -0.63488E-02 0.96355E-02
+ 6 -1 0.64039E-02 0.97175E-02 0.63488E-02 0.96355E-02
+ 6 2 0.11843E-03 -0.60791E-02 0.11734E-03 -0.60171E-02
+ 6 -2 0.11843E-03 0.60791E-02 0.11734E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62277E-02 -0.42488E-02 -0.61690E-02
+ 6 -3 0.42897E-02 -0.62277E-02 0.42488E-02 -0.61690E-02
+ 6 4 -0.19311E+00 -0.54792E-05 -0.19113E+00 -0.55820E-05
+ 6 -4 -0.19311E+00 0.54792E-05 -0.19113E+00 0.55820E-05
+ 6 5 -0.97093E-02 0.14433E-01 -0.96202E-02 0.14304E-01
+ 6 -5 0.97093E-02 0.14433E-01 0.96202E-02 0.14304E-01
+ 6 6 0.17606E-03 -0.20776E-02 0.17447E-03 -0.20575E-02
+ 6 -6 0.17606E-03 0.20776E-02 0.17447E-03 0.20575E-02
+ 7 0 0.24636E-02 0.00000E+00 0.24471E-02 0.48209E-14
+ 7 1 0.51584E-02 -0.35463E-02 0.51444E-02 -0.35370E-02
+ 7 -1 -0.51584E-02 -0.35463E-02 -0.51444E-02 -0.35370E-02
+ 7 2 0.24198E-05 -0.12873E+00 0.24105E-05 -0.12878E+00
+ 7 -2 0.24198E-05 0.12873E+00 0.24105E-05 0.12878E+00
+ 7 3 -0.12548E-02 -0.85873E-03 -0.12390E-02 -0.84835E-03
+ 7 -3 0.12548E-02 -0.85873E-03 0.12390E-02 -0.84835E-03
+ 7 4 0.24426E-02 -0.36118E-03 0.24431E-02 -0.36207E-03
+ 7 -4 0.24426E-02 0.36118E-03 0.24431E-02 0.36207E-03
+ 7 5 -0.27215E-02 0.18617E-02 -0.27404E-02 0.18744E-02
+ 7 -5 0.27215E-02 0.18617E-02 0.27404E-02 0.18744E-02
+ 7 6 0.43108E-05 -0.11780E+00 0.42436E-05 -0.11784E+00
+ 7 -6 0.43108E-05 0.11780E+00 0.42436E-05 0.11784E+00
+ 7 7 -0.47002E-02 -0.32247E-02 -0.46773E-02 -0.32095E-02
+ 7 -7 0.47002E-02 -0.32247E-02 0.46773E-02 -0.32095E-02
+ 7 1 0.51584E-02 -0.35463E-02 0.51444E-02 -0.35370E-02
+ 7 -1 -0.51584E-02 -0.35463E-02 -0.51444E-02 -0.35370E-02
+ 7 2 0.24198E-05 -0.12873E+00 0.24105E-05 -0.12878E+00
+ 7 -2 0.24198E-05 0.12873E+00 0.24105E-05 0.12878E+00
+ 7 3 -0.12548E-02 -0.85873E-03 -0.12390E-02 -0.84835E-03
+ 7 -3 0.12548E-02 -0.85873E-03 0.12390E-02 -0.84835E-03
+ 7 4 0.24426E-02 -0.36118E-03 0.24431E-02 -0.36207E-03
+ 7 -4 0.24426E-02 0.36118E-03 0.24431E-02 0.36207E-03
+ 7 5 -0.27215E-02 0.18617E-02 -0.27404E-02 0.18744E-02
+ 7 -5 0.27215E-02 0.18617E-02 0.27404E-02 0.18744E-02
+ 7 6 0.43108E-05 -0.11780E+00 0.42436E-05 -0.11784E+00
+ 7 -6 0.43108E-05 0.11780E+00 0.42436E-05 0.11784E+00
+ 7 7 -0.47002E-02 -0.32247E-02 -0.46773E-02 -0.32095E-02
+ 7 -7 0.47002E-02 -0.32247E-02 0.46773E-02 -0.32095E-02
+ 8 0 0.52642E-01 0.00000E+00 0.56887E-01 -0.10469E-14
+ 8 1 0.59093E-03 -0.93583E-03 0.52886E-03 -0.83506E-03
+ 8 -1 -0.59093E-03 -0.93583E-03 -0.52886E-03 -0.83506E-03
+ 8 2 0.10441E-03 0.31323E-02 0.11464E-03 0.34713E-02
+ 8 -2 0.10441E-03 -0.31323E-02 0.11464E-03 -0.34713E-02
+ 8 3 -0.88121E-03 -0.12354E-02 -0.11223E-02 -0.16026E-02
+ 8 -3 0.88121E-03 -0.12354E-02 0.11223E-02 -0.16026E-02
+ 8 4 0.19352E-01 0.86412E-05 0.20944E-01 0.86870E-05
+ 8 -4 0.19352E-01 -0.86412E-05 0.20944E-01 -0.86870E-05
+ 8 5 -0.56801E-02 0.85186E-02 -0.61404E-02 0.92034E-02
+ 8 -5 0.56801E-02 0.85186E-02 0.61404E-02 0.92034E-02
+ 8 6 0.32656E-03 -0.14342E-02 0.33088E-03 -0.14899E-02
+ 8 -6 0.32656E-03 0.14342E-02 0.33088E-03 0.14899E-02
+ 8 7 -0.33965E-02 -0.50344E-02 -0.38739E-02 -0.57563E-02
+ 8 -7 0.33965E-02 -0.50344E-02 0.38739E-02 -0.57563E-02
+ 8 8 0.29792E-01 -0.13932E-05 0.32206E-01 -0.21262E-05
+ 8 -8 0.29792E-01 0.13932E-05 0.32206E-01 0.21262E-05
+ 8 1 0.59093E-03 -0.93583E-03 0.52886E-03 -0.83506E-03
+ 8 -1 -0.59093E-03 -0.93583E-03 -0.52886E-03 -0.83506E-03
+ 8 2 0.10441E-03 0.31323E-02 0.11464E-03 0.34713E-02
+ 8 -2 0.10441E-03 -0.31323E-02 0.11464E-03 -0.34713E-02
+ 8 3 -0.88121E-03 -0.12354E-02 -0.11223E-02 -0.16026E-02
+ 8 -3 0.88121E-03 -0.12354E-02 0.11223E-02 -0.16026E-02
+ 8 4 0.19352E-01 0.86412E-05 0.20944E-01 0.86870E-05
+ 8 -4 0.19352E-01 -0.86412E-05 0.20944E-01 -0.86870E-05
+ 8 5 -0.56801E-02 0.85186E-02 -0.61404E-02 0.92034E-02
+ 8 -5 0.56801E-02 0.85186E-02 0.61404E-02 0.92034E-02
+ 8 6 0.32656E-03 -0.14342E-02 0.33088E-03 -0.14899E-02
+ 8 -6 0.32656E-03 0.14342E-02 0.33088E-03 0.14899E-02
+ 8 7 -0.33965E-02 -0.50344E-02 -0.38739E-02 -0.57563E-02
+ 8 -7 0.33965E-02 -0.50344E-02 0.38739E-02 -0.57563E-02
+ 8 8 0.29792E-01 -0.13932E-05 0.32206E-01 -0.21262E-05
+ 8 -8 0.29792E-01 0.13932E-05 0.32206E-01 0.21262E-05
+
+ multipole moments for atom type= 2
+
+ l m original plane wave
+ 0 0 -0.52203E+00 0.00000E+00 0.77848E+00 -0.99306E-15
+ 1 0 -0.16734E-02 0.00000E+00 -0.14127E-02 -0.32385E-16
+ 1 1 0.49363E-02 -0.31538E-02 0.40563E-02 -0.25988E-02
+ 1 -1 -0.49363E-02 -0.31538E-02 -0.40563E-02 -0.25988E-02
+ 1 1 0.49363E-02 -0.31538E-02 0.40563E-02 -0.25988E-02
+ 1 -1 -0.49363E-02 -0.31538E-02 -0.40563E-02 -0.25988E-02
+ 2 0 0.52203E-03 0.00000E+00 0.49874E-03 0.33862E-16
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29035E-03 0.58685E-02 -0.27749E-03 0.56344E-02
+ 2 -2 -0.29035E-03 -0.58685E-02 -0.27749E-03 -0.56344E-02
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29035E-03 0.58685E-02 -0.27749E-03 0.56344E-02
+ 2 -2 -0.29035E-03 -0.58685E-02 -0.27749E-03 -0.56344E-02
+ 3 0 0.84952E-02 0.00000E+00 0.82483E-02 -0.49988E-15
+ 3 1 0.10736E-01 -0.72030E-02 0.10357E-01 -0.69547E-02
+ 3 -1 -0.10736E-01 -0.72030E-02 -0.10357E-01 -0.69547E-02
+ 3 2 0.55912E-05 -0.46967E+00 0.47831E-05 -0.46256E+00
+ 3 -2 0.55912E-05 0.46967E+00 0.47831E-05 0.46256E+00
+ 3 3 -0.13842E-01 -0.92682E-02 -0.13355E-01 -0.89520E-02
+ 3 -3 0.13842E-01 -0.92682E-02 0.13355E-01 -0.89520E-02
+ 3 1 0.10736E-01 -0.72030E-02 0.10357E-01 -0.69547E-02
+ 3 -1 -0.10736E-01 -0.72030E-02 -0.10357E-01 -0.69547E-02
+ 3 2 0.55912E-05 -0.46967E+00 0.47831E-05 -0.46256E+00
+ 3 -2 0.55912E-05 0.46967E+00 0.47831E-05 0.46256E+00
+ 3 3 -0.13842E-01 -0.92682E-02 -0.13355E-01 -0.89520E-02
+ 3 -3 0.13842E-01 -0.92682E-02 0.13355E-01 -0.89520E-02
+ 4 0 -0.27309E+00 0.00000E+00 -0.26912E+00 0.26191E-14
+ 4 1 0.34671E-03 -0.37970E-03 0.41296E-03 -0.48733E-03
+ 4 -1 -0.34671E-03 -0.37970E-03 -0.41296E-03 -0.48733E-03
+ 4 2 -0.31491E-03 -0.10925E-02 -0.30580E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10925E-02 -0.30580E-03 0.11522E-02
+ 4 3 0.83822E-03 0.96040E-03 0.10181E-02 0.12477E-02
+ 4 -3 -0.83822E-03 0.96040E-03 -0.10181E-02 0.12477E-02
+ 4 4 -0.16268E+00 -0.85624E-05 -0.16032E+00 -0.80561E-05
+ 4 -4 -0.16268E+00 0.85624E-05 -0.16032E+00 0.80561E-05
+ 4 1 0.34671E-03 -0.37970E-03 0.41296E-03 -0.48733E-03
+ 4 -1 -0.34671E-03 -0.37970E-03 -0.41296E-03 -0.48733E-03
+ 4 2 -0.31491E-03 -0.10925E-02 -0.30580E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10925E-02 -0.30580E-03 0.11522E-02
+ 4 3 0.83822E-03 0.96040E-03 0.10181E-02 0.12477E-02
+ 4 -3 -0.83822E-03 0.96040E-03 -0.10181E-02 0.12477E-02
+ 4 4 -0.16268E+00 -0.85624E-05 -0.16032E+00 -0.80561E-05
+ 4 -4 -0.16268E+00 0.85624E-05 -0.16032E+00 0.80561E-05
+ 5 0 -0.53229E-02 0.00000E+00 -0.52640E-02 -0.23165E-14
+ 5 1 -0.43744E-02 0.27155E-02 -0.42150E-02 0.26121E-02
+ 5 -1 0.43744E-02 0.27155E-02 0.42150E-02 0.26121E-02
+ 5 2 -0.77890E-05 -0.61502E-03 -0.76563E-05 -0.60117E-03
+ 5 -2 -0.77890E-05 0.61502E-03 -0.76563E-05 0.60117E-03
+ 5 3 -0.17820E-01 -0.11793E-01 -0.17488E-01 -0.11572E-01
+ 5 -3 0.17820E-01 -0.11793E-01 0.17488E-01 -0.11572E-01
+ 5 4 0.46737E-02 0.48354E-03 0.45594E-02 0.47257E-03
+ 5 -4 0.46737E-02 -0.48354E-03 0.45594E-02 -0.47257E-03
+ 5 5 0.37237E-02 -0.26169E-02 0.37297E-02 -0.26183E-02
+ 5 -5 -0.37237E-02 -0.26169E-02 -0.37297E-02 -0.26183E-02
+ 5 1 -0.43744E-02 0.27155E-02 -0.42150E-02 0.26121E-02
+ 5 -1 0.43744E-02 0.27155E-02 0.42150E-02 0.26121E-02
+ 5 2 -0.77890E-05 -0.61502E-03 -0.76563E-05 -0.60117E-03
+ 5 -2 -0.77890E-05 0.61502E-03 -0.76563E-05 0.60117E-03
+ 5 3 -0.17820E-01 -0.11793E-01 -0.17488E-01 -0.11572E-01
+ 5 -3 0.17820E-01 -0.11793E-01 0.17488E-01 -0.11572E-01
+ 5 4 0.46737E-02 0.48354E-03 0.45594E-02 0.47257E-03
+ 5 -4 0.46737E-02 -0.48354E-03 0.45594E-02 -0.47257E-03
+ 5 5 0.37237E-02 -0.26169E-02 0.37297E-02 -0.26183E-02
+ 5 -5 -0.37237E-02 -0.26169E-02 -0.37297E-02 -0.26183E-02
+ 6 0 0.10281E+00 0.00000E+00 0.10175E+00 0.23698E-14
+ 6 1 -0.64039E-02 0.97176E-02 -0.63488E-02 0.96356E-02
+ 6 -1 0.64039E-02 0.97176E-02 0.63488E-02 0.96356E-02
+ 6 2 0.11860E-03 -0.60791E-02 0.11752E-03 -0.60171E-02
+ 6 -2 0.11860E-03 0.60791E-02 0.11752E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62284E-02 -0.42489E-02 -0.61697E-02
+ 6 -3 0.42897E-02 -0.62284E-02 0.42489E-02 -0.61697E-02
+ 6 4 -0.19311E+00 -0.55885E-05 -0.19113E+00 -0.56943E-05
+ 6 -4 -0.19311E+00 0.55885E-05 -0.19113E+00 0.56943E-05
+ 6 5 -0.97095E-02 0.14433E-01 -0.96204E-02 0.14304E-01
+ 6 -5 0.97095E-02 0.14433E-01 0.96204E-02 0.14304E-01
+ 6 6 0.17553E-03 -0.20772E-02 0.17391E-03 -0.20571E-02
+ 6 -6 0.17553E-03 0.20772E-02 0.17391E-03 0.20571E-02
+ 6 1 -0.64039E-02 0.97176E-02 -0.63488E-02 0.96356E-02
+ 6 -1 0.64039E-02 0.97176E-02 0.63488E-02 0.96356E-02
+ 6 2 0.11860E-03 -0.60791E-02 0.11752E-03 -0.60171E-02
+ 6 -2 0.11860E-03 0.60791E-02 0.11752E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62284E-02 -0.42489E-02 -0.61697E-02
+ 6 -3 0.42897E-02 -0.62284E-02 0.42489E-02 -0.61697E-02
+ 6 4 -0.19311E+00 -0.55885E-05 -0.19113E+00 -0.56943E-05
+ 6 -4 -0.19311E+00 0.55885E-05 -0.19113E+00 0.56943E-05
+ 6 5 -0.97095E-02 0.14433E-01 -0.96204E-02 0.14304E-01
+ 6 -5 0.97095E-02 0.14433E-01 0.96204E-02 0.14304E-01
+ 6 6 0.17553E-03 -0.20772E-02 0.17391E-03 -0.20571E-02
+ 6 -6 0.17553E-03 0.20772E-02 0.17391E-03 0.20571E-02
+ 7 0 -0.24634E-02 0.00000E+00 -0.24470E-02 -0.25976E-15
+ 7 1 -0.51588E-02 0.35464E-02 -0.51448E-02 0.35370E-02
+ 7 -1 0.51588E-02 0.35464E-02 0.51448E-02 0.35370E-02
+ 7 2 -0.24077E-05 0.12873E+00 -0.23975E-05 0.12878E+00
+ 7 -2 -0.24077E-05 -0.12873E+00 -0.23975E-05 -0.12878E+00
+ 7 3 0.12555E-02 0.85878E-03 0.12398E-02 0.84840E-03
+ 7 -3 -0.12555E-02 0.85878E-03 -0.12398E-02 0.84840E-03
+ 7 4 -0.24427E-02 0.36109E-03 -0.24432E-02 0.36198E-03
+ 7 -4 -0.24427E-02 -0.36109E-03 -0.24432E-02 -0.36198E-03
+ 7 5 0.27233E-02 -0.18617E-02 0.27423E-02 -0.18744E-02
+ 7 -5 -0.27233E-02 -0.18617E-02 -0.27423E-02 -0.18744E-02
+ 7 6 -0.43803E-05 0.11780E+00 -0.43125E-05 0.11784E+00
+ 7 -6 -0.43803E-05 -0.11780E+00 -0.43125E-05 -0.11784E+00
+ 7 7 0.47002E-02 0.32245E-02 0.46773E-02 0.32093E-02
+ 7 -7 -0.47002E-02 0.32245E-02 -0.46773E-02 0.32093E-02
+ 7 1 -0.51588E-02 0.35464E-02 -0.51448E-02 0.35370E-02
+ 7 -1 0.51588E-02 0.35464E-02 0.51448E-02 0.35370E-02
+ 7 2 -0.24077E-05 0.12873E+00 -0.23975E-05 0.12878E+00
+ 7 -2 -0.24077E-05 -0.12873E+00 -0.23975E-05 -0.12878E+00
+ 7 3 0.12555E-02 0.85878E-03 0.12398E-02 0.84840E-03
+ 7 -3 -0.12555E-02 0.85878E-03 -0.12398E-02 0.84840E-03
+ 7 4 -0.24427E-02 0.36109E-03 -0.24432E-02 0.36198E-03
+ 7 -4 -0.24427E-02 -0.36109E-03 -0.24432E-02 -0.36198E-03
+ 7 5 0.27233E-02 -0.18617E-02 0.27423E-02 -0.18744E-02
+ 7 -5 -0.27233E-02 -0.18617E-02 -0.27423E-02 -0.18744E-02
+ 7 6 -0.43803E-05 0.11780E+00 -0.43125E-05 0.11784E+00
+ 7 -6 -0.43803E-05 -0.11780E+00 -0.43125E-05 -0.11784E+00
+ 7 7 0.47002E-02 0.32245E-02 0.46773E-02 0.32093E-02
+ 7 -7 -0.47002E-02 0.32245E-02 -0.46773E-02 0.32093E-02
+ 8 0 0.52642E-01 0.00000E+00 0.56887E-01 -0.10067E-13
+ 8 1 0.59091E-03 -0.93639E-03 0.52884E-03 -0.83566E-03
+ 8 -1 -0.59091E-03 -0.93639E-03 -0.52884E-03 -0.83566E-03
+ 8 2 0.10447E-03 0.31325E-02 0.11473E-03 0.34716E-02
+ 8 -2 0.10447E-03 -0.31325E-02 0.11473E-03 -0.34716E-02
+ 8 3 -0.88123E-03 -0.12358E-02 -0.11223E-02 -0.16031E-02
+ 8 -3 0.88123E-03 -0.12358E-02 0.11223E-02 -0.16031E-02
+ 8 4 0.19352E-01 0.87883E-05 0.20944E-01 0.88496E-05
+ 8 -4 0.19352E-01 -0.87883E-05 0.20944E-01 -0.88496E-05
+ 8 5 -0.56801E-02 0.85179E-02 -0.61404E-02 0.92027E-02
+ 8 -5 0.56801E-02 0.85179E-02 0.61404E-02 0.92027E-02
+ 8 6 0.32691E-03 -0.14344E-02 0.33123E-03 -0.14900E-02
+ 8 -6 0.32691E-03 0.14344E-02 0.33123E-03 0.14900E-02
+ 8 7 -0.33965E-02 -0.50330E-02 -0.38739E-02 -0.57549E-02
+ 8 -7 0.33965E-02 -0.50330E-02 0.38739E-02 -0.57549E-02
+ 8 8 0.29792E-01 -0.14592E-05 0.32206E-01 -0.21945E-05
+ 8 -8 0.29792E-01 0.14592E-05 0.32206E-01 0.21945E-05
+ 8 1 0.59091E-03 -0.93639E-03 0.52884E-03 -0.83566E-03
+ 8 -1 -0.59091E-03 -0.93639E-03 -0.52884E-03 -0.83566E-03
+ 8 2 0.10447E-03 0.31325E-02 0.11473E-03 0.34716E-02
+ 8 -2 0.10447E-03 -0.31325E-02 0.11473E-03 -0.34716E-02
+ 8 3 -0.88123E-03 -0.12358E-02 -0.11223E-02 -0.16031E-02
+ 8 -3 0.88123E-03 -0.12358E-02 0.11223E-02 -0.16031E-02
+ 8 4 0.19352E-01 0.87883E-05 0.20944E-01 0.88496E-05
+ 8 -4 0.19352E-01 -0.87883E-05 0.20944E-01 -0.88496E-05
+ 8 5 -0.56801E-02 0.85179E-02 -0.61404E-02 0.92027E-02
+ 8 -5 0.56801E-02 0.85179E-02 0.61404E-02 0.92027E-02
+ 8 6 0.32691E-03 -0.14344E-02 0.33123E-03 -0.14900E-02
+ 8 -6 0.32691E-03 0.14344E-02 0.33123E-03 0.14900E-02
+ 8 7 -0.33965E-02 -0.50330E-02 -0.38739E-02 -0.57549E-02
+ 8 -7 0.33965E-02 -0.50330E-02 0.38739E-02 -0.57549E-02
+ 8 8 0.29792E-01 -0.14592E-05 0.32206E-01 -0.21945E-05
+ 8 -8 0.29792E-01 0.14592E-05 0.32206E-01 0.21945E-05
+
+ integral of pseudo charge density inside the slab= 0.000000 0.000000
+
+ coulomb potential in the interstitial region:
+
+ density-coulomb potential integrals
+
+
+ interstitial : 0.7807211001
+
+ muffin tin spheres : -845.1833311732
+
+ total density-coulomb potenti -844.4026100730
+ wrtdop title:alpha Si ordered*
+
+ interstitial potential average (vbar) = -0.027906
+
+ 999idsprs in starting of nmtxad= 0
+
+ density-effective potential integrals for spin 1
+
+
+ interstitial : -0.4749448212
+
+ muffin tin spheres : -897.8378393607
+
+ total density-effective poten -898.3127841819
+
+ charge density-energy density integrals
+
+
+ interstitial : -0.9795633320
+
+ muffin tin spheres : -40.7649507785
+
+ total charge density-energy d -41.7445141105
+ vgen: pottot deleted
+ wrtdop title:alpha Si ordered*
+ IT= 17 ISEC1= 99 standard diagonalization
+ Atom 1 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 1 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 1 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 1 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+ Atom 2 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 2 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 2 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 2 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+
+
+ wavefunction parameters for atom type 1:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13409 4.7800588E-01 -2.4465366E-01 2 -3.1232929E-01 -7.4530269E-01 2 1.0766710E-01 4.3267158E-01
+ 1 0.04999 -5.5348712E-01 9.9418243E-02 1 2.6599578E-01 7.3396795E-01 2 7.9521943E-02 4.3268664E-01
+ 2 0.24387 6.4439219E-01 1.6344256E-01 0 -2.3289853E-01 -7.3053287E-01 1 6.5178938E-02 4.3268414E-01
+ 3 0.41164 8.3800007E-01 7.5544845E-01 0 -1.2158489E-01 -6.2593055E-01 1 1.3122242E-02 4.3267873E-01
+ 4 0.41164 9.7736354E-01 1.4626809E+00 0 -8.2132586E-02 -5.6560526E-01 1 4.9166923E-03 4.3266820E-01
+ 5 0.41164 1.0889890E+00 2.2153832E+00 0 -6.1660944E-02 -5.2273998E-01 1 2.3795468E-03 4.3265549E-01
+ 6 0.41164 1.1859741E+00 3.0206232E+00 0 -4.8925249E-02 -4.8940792E-01 1 1.3189789E-03 4.3264038E-01
+ 7 0.41164 1.2734321E+00 3.8786657E+00 0 -4.0219931E-02 -4.6223314E-01 1 7.9808738E-04 4.3262283E-01
+ 8 0.41164 1.3539864E+00 4.7881050E+00 0 -3.3904804E-02 -4.3940067E-01 1 5.1413446E-04 4.3260278E-01
+
+
+ wavefunction parameters for atom type 2:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13409 4.7800588E-01 -2.4465367E-01 2 -3.1232930E-01 -7.4530269E-01 2 1.0766710E-01 4.3267158E-01
+ 1 0.04999 -5.5348712E-01 9.9418252E-02 1 2.6599578E-01 7.3396795E-01 2 7.9521945E-02 4.3268664E-01
+ 2 0.24387 6.4439219E-01 1.6344255E-01 0 -2.3289853E-01 -7.3053287E-01 1 6.5178940E-02 4.3268414E-01
+ 3 0.41164 8.3800006E-01 7.5544844E-01 0 -1.2158489E-01 -6.2593055E-01 1 1.3122243E-02 4.3267873E-01
+ 4 0.41164 9.7736354E-01 1.4626809E+00 0 -8.2132587E-02 -5.6560526E-01 1 4.9166924E-03 4.3266820E-01
+ 5 0.41164 1.0889890E+00 2.2153832E+00 0 -6.1660944E-02 -5.2273998E-01 1 2.3795468E-03 4.3265549E-01
+ 6 0.41164 1.1859741E+00 3.0206232E+00 0 -4.8925250E-02 -4.8940792E-01 1 1.3189789E-03 4.3264038E-01
+ 7 0.41164 1.2734321E+00 3.8786657E+00 0 -4.0219931E-02 -4.6223314E-01 1 7.9808738E-04 4.3262283E-01
+ 8 0.41164 1.3539864E+00 4.7881050E+00 0 -3.3904804E-02 -4.3940067E-01 1 5.1413446E-04 4.3260278E-01
+
+
+ k=( 0.444444 0.444444 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153280 -0.031293 0.159306 0.163882 0.258587
+ 0.324574 0.329870 0.487745
+
+
+ k=( 0.333333 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155807 -0.016636 0.134401 0.147133 0.282764
+ 0.327031 0.355424 0.456842
+
+
+ k=( 0.222222 0.444444 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149604 -0.001541 0.095572 0.126844 0.263607
+ 0.363102 0.395648 0.410692
+
+
+ k=( 0.111111 0.444444 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133882 -0.013596 0.094257 0.110453 0.240047
+ 0.284585 0.479228 0.481202
+
+
+ k=( 0.000000 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109044 -0.046474 0.102274 0.107596 0.228001
+ 0.244450 0.544473 0.545265
+
+
+ k=( -0.111111 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085594 -0.069896 0.085730 0.103582 0.233510
+ 0.270559 0.542643 0.551618
+
+
+ k=( 0.222222 0.555556 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107770 -0.042866 0.061525 0.114177 0.246329
+ 0.342994 0.468496 0.471697
+
+
+ k=( 0.333333 0.555556 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128235 -0.032822 0.076669 0.132190 0.268738
+ 0.386840 0.397743 0.434831
+
+
+ k=( 0.555556 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143573 -0.035778 0.125162 0.151858 0.282834
+ 0.327785 0.346526 0.501226
+
+
+ k=( 0.444444 0.333333 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155848 -0.016444 0.132471 0.148931 0.283239
+ 0.328016 0.353720 0.455743
+
+
+ k=( 0.333333 0.333333 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165140 -0.000120 0.121288 0.166961 0.290187
+ 0.336918 0.339240 0.476509
+
+
+ k=( 0.222222 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164629 0.017667 0.096393 0.146835 0.304000
+ 0.336244 0.384323 0.403148
+
+
+ k=( 0.111111 0.333333 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153777 0.012629 0.094953 0.119002 0.273270
+ 0.310800 0.402721 0.466475
+
+
+ k=( 0.000000 0.333333 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132897 -0.016358 0.090604 0.115990 0.245257
+ 0.279235 0.479960 0.483708
+
+
+ k=( -0.111111 0.333333 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104154 -0.048509 0.083709 0.094294 0.265639
+ 0.279963 0.470633 0.535967
+
+
+ k=( -0.222222 0.333333 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.090022 -0.059316 0.061330 0.092609 0.277041
+ 0.343700 0.449012 0.458083
+
+
+ k=( 0.666667 0.333333 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114369 -0.035890 0.057317 0.109589 0.294950
+ 0.369553 0.431858 0.447727
+
+
+ k=( 0.555556 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138135 -0.025713 0.090673 0.132751 0.308919
+ 0.319094 0.402803 0.446686
+
+
+ k=( 0.444444 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149664 -0.001050 0.093756 0.128137 0.264890
+ 0.361787 0.395654 0.409422
+
+
+ k=( 0.333333 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164637 0.017879 0.095589 0.147519 0.304347
+ 0.337081 0.383680 0.401195
+
+
+ k=( 0.222222 0.222222 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169430 0.026843 0.085213 0.166317 0.303689
+ 0.364729 0.374785 0.419056
+
+
+ k=( 0.111111 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163615 0.011823 0.100896 0.146666 0.310878
+ 0.335967 0.378024 0.407317
+
+
+ k=( 0.000000 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147500 -0.009116 0.094899 0.132985 0.270626
+ 0.356049 0.397572 0.412258
+
+
+ k=( -0.111111 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122437 -0.030788 0.069179 0.113230 0.291024
+ 0.346659 0.390282 0.479096
+
+
+ k=( -0.222222 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093423 -0.055017 0.059246 0.085568 0.343711
+ 0.355316 0.374634 0.436209
+
+
+ k=( 0.666667 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097547 -0.048784 0.061523 0.080911 0.346072
+ 0.350041 0.373358 0.440554
+
+
+ k=( 0.555556 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125937 -0.022156 0.070718 0.105886 0.286354
+ 0.351668 0.385263 0.480628
+
+
+ k=( 0.444444 0.111111 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133913 -0.013404 0.092962 0.111508 0.241158
+ 0.283572 0.478323 0.480871
+
+
+ k=( 0.333333 0.111111 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153753 0.012445 0.095195 0.118980 0.273444
+ 0.310524 0.402767 0.466291
+
+
+ k=( 0.222222 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163587 0.011512 0.101809 0.146042 0.310476
+ 0.335206 0.378640 0.409064
+
+
+ k=( 0.111111 0.111111 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163011 -0.008656 0.128772 0.164607 0.292702
+ 0.338562 0.348910 0.472761
+
+
+ k=( 0.000000 0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152470 -0.026481 0.133392 0.154507 0.287827
+ 0.333143 0.355790 0.449996
+
+
+ k=( -0.111111 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133329 -0.037373 0.089779 0.141346 0.310583
+ 0.328710 0.400404 0.440718
+
+
+ k=( -0.222222 0.111111 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108135 -0.047597 0.056391 0.116496 0.300711
+ 0.373507 0.424562 0.444467
+
+
+ k=( 0.666667 0.111111 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083651 -0.066855 0.057418 0.097685 0.282997
+ 0.337841 0.447238 0.458981
+
+
+ k=( 0.555556 0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105951 -0.045297 0.084656 0.091510 0.267532
+ 0.278610 0.465143 0.535450
+
+
+ k=( 0.444444 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108899 -0.046773 0.103235 0.106873 0.228438
+ 0.243916 0.544599 0.545104
+
+
+ k=( 0.333333 0.000000 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132760 -0.016957 0.092067 0.115205 0.244238
+ 0.279979 0.479889 0.485021
+
+
+ k=( 0.222222 0.000000 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147393 -0.009745 0.096561 0.132041 0.269259
+ 0.357131 0.397360 0.413956
+
+
+ k=( 0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152410 -0.026706 0.134675 0.153442 0.287354
+ 0.331573 0.358003 0.451120
+
+
+ k=( 0.000000 0.000000 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148642 -0.042575 0.160062 0.169132 0.262150
+ 0.326410 0.337164 0.491927
+
+
+ k=( -0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137974 -0.048174 0.125660 0.158291 0.287067
+ 0.332373 0.348737 0.505690
+
+
+ k=( 0.222222 0.000000 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122505 -0.045135 0.077910 0.137676 0.274764
+ 0.388984 0.399608 0.428465
+
+
+ k=( 0.333333 0.000000 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102677 -0.051272 0.059867 0.119117 0.252256
+ 0.337270 0.468608 0.474212
+
+
+ k=( 0.555556 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.078474 -0.077363 0.081258 0.108248 0.239502
+ 0.264779 0.538562 0.551413
+
+
+ k=( 0.444444 -0.111111 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084109 -0.071571 0.084954 0.104556 0.234726
+ 0.269327 0.541743 0.551730
+
+
+ k=( 0.333333 -0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103600 -0.049506 0.084206 0.094377 0.265845
+ 0.279578 0.471764 0.536105
+
+
+ k=( 0.222222 -0.111111 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122129 -0.031676 0.069958 0.113224 0.289558
+ 0.347963 0.391349 0.479274
+
+
+ k=( 0.111111 -0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133163 -0.037753 0.089737 0.141735 0.309839
+ 0.329372 0.400208 0.441880
+
+
+ k=( 0.000000 -0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137915 -0.048240 0.124477 0.159654 0.287522
+ 0.333934 0.346263 0.505543
+
+
+ k=( 0.111111 0.111111 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138153 -0.047979 0.130465 0.152824 0.285868
+ 0.330286 0.353447 0.506323
+
+
+ k=( 0.222222 0.111111 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133849 -0.036787 0.095366 0.134739 0.313951
+ 0.321067 0.407414 0.441289
+
+
+ k=( 0.333333 0.111111 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123242 -0.029372 0.072701 0.108563 0.290730
+ 0.347842 0.386361 0.483788
+
+
+ k=( 0.444444 0.111111 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105166 -0.046751 0.084807 0.092220 0.266954
+ 0.278934 0.467494 0.535857
+
+
+ k=( 0.555556 0.222222 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107504 -0.043139 0.060397 0.115273 0.247610
+ 0.341744 0.466893 0.471877
+
+
+ k=( 0.333333 -0.222222 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088828 -0.060830 0.060608 0.093662 0.278259
+ 0.342445 0.448234 0.458743
+
+
+ k=( 0.222222 -0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092355 -0.056556 0.059054 0.086289 0.344310
+ 0.355083 0.375080 0.435353
+
+
+ k=( 0.111111 -0.222222 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107761 -0.048133 0.055891 0.117151 0.302189
+ 0.371762 0.424121 0.444565
+
+
+ k=( 0.000000 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122418 -0.045102 0.076694 0.138745 0.276222
+ 0.388455 0.397627 0.428199
+
+
+ k=( 0.111111 0.222222 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133844 -0.036652 0.093967 0.136107 0.313706
+ 0.322507 0.405715 0.440282
+
+
+ k=( 0.222222 0.222222 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139156 -0.021638 0.074186 0.147350 0.284874
+ 0.388294 0.391059 0.464109
+
+
+ k=( 0.333333 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136452 -0.012567 0.062918 0.127526 0.315591
+ 0.353309 0.384294 0.457796
+
+
+ k=( 0.444444 0.222222 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125404 -0.023438 0.069405 0.108331 0.285807
+ 0.351643 0.387931 0.477879
+
+
+ k=( 0.555556 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128116 -0.032855 0.075274 0.133560 0.270061
+ 0.385933 0.396245 0.434509
+
+
+ k=( 0.333333 0.666667 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114055 -0.036412 0.056700 0.110434 0.296334
+ 0.367917 0.431056 0.448197
+
+
+ k=( 0.222222 0.666667 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096830 -0.049910 0.060978 0.081911 0.344986
+ 0.351752 0.373606 0.439645
+
+
+ k=( 0.111111 0.666667 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082090 -0.068550 0.056669 0.098526 0.284299
+ 0.336622 0.447320 0.458708
+
+
+ k=( 0.000000 0.333333 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102599 -0.051145 0.058677 0.119961 0.253650
+ 0.336088 0.467520 0.473761
+
+
+ k=( 0.111111 0.333333 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123269 -0.029057 0.071175 0.109777 0.291967
+ 0.346539 0.386542 0.482353
+
+
+ k=( 0.222222 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136471 -0.012477 0.062848 0.127497 0.315710
+ 0.352931 0.384607 0.458046
+
+
+ k=( 0.333333 0.333333 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141151 -0.014450 0.068537 0.148211 0.285077
+ 0.382633 0.384140 0.470155
+
+
+ k=( 0.444444 0.333333 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137818 -0.026205 0.087742 0.136429 0.306868
+ 0.323337 0.398963 0.446858
+
+
+ k=( 0.444444 0.555556 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143519 -0.035838 0.123536 0.153718 0.283274
+ 0.328614 0.344756 0.501150
+
+
+ k=( 0.333333 0.555556 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138010 -0.026039 0.090513 0.133232 0.307766
+ 0.320180 0.402669 0.447782
+
+
+ k=( 0.222222 0.555556 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125739 -0.022825 0.071412 0.105803 0.284926
+ 0.353161 0.386201 0.480745
+
+
+ k=( 0.111111 0.555556 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105703 -0.045728 0.084051 0.092346 0.266685
+ 0.279404 0.466263 0.535482
+
+
+ k=( 0.000000 0.555556 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079463 -0.076274 0.080299 0.108986 0.240824
+ 0.263607 0.537596 0.551238
+
+
+ k=( 0.111111 0.444444 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105311 -0.046454 0.084192 0.092632 0.266418
+ 0.279550 0.467439 0.535665
+
+
+ k=( 0.222222 0.444444 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125473 -0.023463 0.070731 0.107041 0.284672
+ 0.353135 0.387540 0.479334
+
+
+ k=( 0.333333 0.444444 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137851 -0.026285 0.089041 0.135067 0.306831
+ 0.322233 0.400715 0.447878
+
+
+ k=( 0.444444 0.444444 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143466 -0.035899 0.122144 0.155322 0.283736
+ 0.329990 0.342428 0.501109
+
+
+ k=( 0.444444 0.444444 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155892 -0.016240 0.130911 0.150326 0.283726
+ 0.329357 0.351648 0.454679
+
+
+ k=( 0.333333 0.444444 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165242 0.000192 0.122443 0.165163 0.289830
+ 0.335665 0.341500 0.475885
+
+
+ k=( 0.222222 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164788 0.018348 0.097308 0.144991 0.304808
+ 0.334404 0.384424 0.404723
+
+
+ k=( 0.111111 0.444444 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154000 0.013880 0.094611 0.118036 0.273641
+ 0.310805 0.401369 0.466704
+
+
+ k=( 0.000000 0.444444 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133200 -0.015303 0.089611 0.116052 0.245471
+ 0.279251 0.479041 0.482459
+
+
+ k=( -0.111111 0.444444 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104551 -0.047804 0.083595 0.094014 0.265900
+ 0.279803 0.469520 0.535942
+
+
+ k=( -0.222222 0.444444 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.089973 -0.059387 0.061361 0.092607 0.277035
+ 0.343677 0.449398 0.457782
+
+
+ k=( 0.666667 0.444444 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114248 -0.036042 0.056784 0.110244 0.294847
+ 0.370480 0.432309 0.446762
+
+
+ k=( 0.555556 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138107 -0.025617 0.089279 0.134173 0.308806
+ 0.320382 0.400949 0.445762
+
+
+ k=( 0.444444 0.333333 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165343 0.000488 0.123798 0.163160 0.289509
+ 0.335413 0.342741 0.475631
+
+
+ k=( 0.333333 0.333333 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179955 0.017494 0.165430 0.170026 0.265770
+ 0.329473 0.334653 0.490746
+
+
+ k=( 0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184128 0.039434 0.149050 0.150888 0.287487
+ 0.330615 0.364860 0.405025
+
+
+ k=( 0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177346 0.049581 0.122922 0.130338 0.258633
+ 0.324892 0.404632 0.417088
+
+
+ k=( 0.000000 0.333333 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159802 0.022411 0.115980 0.121805 0.233467
+ 0.280593 0.469580 0.469776
+
+
+ k=( -0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133000 -0.016614 0.097150 0.110278 0.239474
+ 0.284374 0.480995 0.485834
+
+
+ k=( -0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105505 -0.047359 0.064120 0.113990 0.246102
+ 0.342963 0.472600 0.473835
+
+
+ k=( 0.666667 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113788 -0.036122 0.048697 0.126521 0.260438
+ 0.422336 0.445171 0.458716
+
+
+ k=( 0.555556 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141791 -0.012877 0.070034 0.145328 0.282338
+ 0.384274 0.386877 0.469621
+
+
+ k=( 0.444444 0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164954 0.019223 0.097526 0.143721 0.306107
+ 0.333273 0.383823 0.404408
+
+
+ k=( 0.333333 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184173 0.039813 0.147100 0.152355 0.287879
+ 0.331819 0.363324 0.403749
+
+
+ k=( 0.222222 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192884 0.061210 0.130109 0.182530 0.301669
+ 0.331814 0.343424 0.428950
+
+
+ k=( 0.111111 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190425 0.068445 0.120694 0.162155 0.293323
+ 0.343531 0.367199 0.388893
+
+
+ k=( 0.000000 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176847 0.045023 0.121117 0.136666 0.261649
+ 0.321076 0.406677 0.419208
+
+
+ k=( -0.111111 0.222222 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153114 0.009247 0.094915 0.122634 0.272164
+ 0.310652 0.406595 0.466407
+
+
+ k=( -0.222222 0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123458 -0.029092 0.073796 0.107952 0.284146
+ 0.353731 0.389930 0.482812
+
+
+ k=( 0.666667 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112090 -0.040960 0.059641 0.110144 0.294606
+ 0.374914 0.427905 0.446673
+
+
+ k=( 0.555556 0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137459 -0.009255 0.062825 0.124924 0.312878
+ 0.354257 0.384567 0.458718
+
+
+ k=( 0.444444 0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154198 0.014942 0.094667 0.116882 0.274210
+ 0.310538 0.400055 0.466812
+
+
+ k=( 0.333333 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177389 0.050157 0.120952 0.131627 0.259417
+ 0.324342 0.404276 0.416168
+
+
+ k=( 0.222222 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190419 0.068308 0.120821 0.162226 0.293366
+ 0.343601 0.366988 0.388700
+
+
+ k=( 0.111111 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192328 0.054805 0.136638 0.180968 0.304775
+ 0.338634 0.343311 0.424773
+
+
+ k=( 0.000000 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183023 0.031759 0.148599 0.157987 0.292631
+ 0.335467 0.365892 0.398123
+
+
+ k=( -0.111111 0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163130 0.010042 0.097844 0.152275 0.307976
+ 0.341568 0.378026 0.402932
+
+
+ k=( -0.222222 0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134954 -0.016978 0.062470 0.131468 0.319248
+ 0.351893 0.384171 0.457563
+
+
+ k=( -0.333333 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110399 -0.043525 0.056505 0.114243 0.301356
+ 0.366967 0.425534 0.447141
+
+
+ k=( 0.555556 0.111111 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124659 -0.025411 0.070247 0.108238 0.291132
+ 0.347244 0.384765 0.481651
+
+
+ k=( 0.444444 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133365 -0.014866 0.090096 0.115324 0.244656
+ 0.280031 0.477997 0.482593
+
+
+ k=( 0.333333 0.000000 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159777 0.022183 0.117037 0.121039 0.233610
+ 0.280342 0.469421 0.469774
+
+
+ k=( 0.222222 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176778 0.044154 0.123013 0.135868 0.261023
+ 0.321240 0.406709 0.420386
+
+
+ k=( 0.111111 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182968 0.031328 0.149454 0.157749 0.292275
+ 0.333798 0.367735 0.399377
+
+
+ k=( 0.000000 0.000000 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178115 0.008604 0.166629 0.175732 0.269637
+ 0.331314 0.341725 0.491544
+
+
+ k=( -0.111111 0.000000 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162683 -0.009542 0.124821 0.170477 0.293524
+ 0.337840 0.346801 0.472836
+
+
+ k=( -0.222222 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138136 -0.023823 0.071682 0.151758 0.288538
+ 0.384208 0.389057 0.464700
+
+
+ k=( -0.333333 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109295 -0.044115 0.046715 0.132230 0.266722
+ 0.415435 0.438916 0.463376
+
+
+ k=( 0.555556 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104479 -0.047959 0.058123 0.119249 0.252409
+ 0.337213 0.465623 0.473207
+
+
+ k=( 0.444444 -0.111111 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104399 -0.048105 0.084091 0.093719 0.266397
+ 0.279225 0.469580 0.536137
+
+
+ k=( 0.333333 -0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132729 -0.017453 0.096829 0.111275 0.240381
+ 0.283324 0.481175 0.486571
+
+
+ k=( 0.222222 -0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152865 0.007938 0.095382 0.123557 0.271986
+ 0.310365 0.407913 0.466322
+
+
+ k=( 0.111111 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162937 0.009100 0.097909 0.153348 0.306887
+ 0.342393 0.378607 0.403296
+
+
+ k=( 0.000000 -0.111111 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162570 -0.009867 0.123863 0.172065 0.293887
+ 0.337997 0.345646 0.473876
+
+
+ k=( -0.111111 -0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152246 -0.027307 0.140467 0.148116 0.286032
+ 0.328672 0.362720 0.454685
+
+
+ k=( -0.222222 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133385 -0.037816 0.094804 0.136256 0.310380
+ 0.324328 0.406609 0.445201
+
+
+ k=( -0.333333 -0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108583 -0.047209 0.058487 0.114140 0.301113
+ 0.370239 0.422497 0.447633
+
+
+ k=( 0.555556 -0.111111 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083395 -0.067170 0.057490 0.097690 0.282977
+ 0.337792 0.448018 0.458424
+
+
+ k=( 0.444444 -0.222222 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088684 -0.061033 0.060688 0.093661 0.278242
+ 0.342388 0.449161 0.458042
+
+
+ k=( 0.333333 -0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104363 -0.049256 0.063857 0.115020 0.247307
+ 0.341734 0.472433 0.474597
+
+
+ k=( 0.222222 -0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122674 -0.030973 0.073576 0.109420 0.285130
+ 0.352538 0.391039 0.482510
+
+
+ k=( 0.111111 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134411 -0.018594 0.062594 0.132594 0.320794
+ 0.351366 0.383891 0.457177
+
+
+ k=( 0.000000 -0.222222 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137785 -0.024605 0.071064 0.152979 0.290016
+ 0.382936 0.388094 0.465350
+
+
+ k=( -0.111111 -0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133214 -0.038061 0.093392 0.137983 0.309634
+ 0.326188 0.404725 0.445343
+
+
+ k=( -0.222222 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122824 -0.045128 0.082077 0.133679 0.271007
+ 0.391012 0.403928 0.430089
+
+
+ k=( 0.333333 0.222222 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109667 -0.045664 0.060485 0.111616 0.297233
+ 0.374787 0.423395 0.448088
+
+
+ k=( 0.444444 0.222222 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095829 -0.051523 0.060923 0.082662 0.346738
+ 0.350135 0.374228 0.438978
+
+
+ k=( 0.444444 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113798 -0.036747 0.055686 0.111721 0.296094
+ 0.369752 0.431889 0.446563
+
+
+ k=( 0.333333 0.666667 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112913 -0.037785 0.048356 0.127706 0.261714
+ 0.420651 0.443800 0.459536
+
+
+ k=( 0.222222 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110824 -0.043344 0.059440 0.111560 0.295810
+ 0.375747 0.426169 0.446189
+
+
+ k=( 0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109068 -0.045931 0.056431 0.115460 0.302661
+ 0.367683 0.424100 0.446359
+
+
+ k=( 0.000000 -0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108326 -0.045730 0.046400 0.133159 0.268135
+ 0.414053 0.437542 0.465294
+
+
+ k=( -0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108125 -0.047793 0.057406 0.115404 0.302548
+ 0.369340 0.422580 0.446584
+
+
+ k=( 0.222222 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109580 -0.045713 0.059889 0.112240 0.297179
+ 0.375650 0.423878 0.446952
+
+
+ k=( 0.333333 0.333333 0.666667): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112016 -0.039462 0.048082 0.128773 0.263092
+ 0.418865 0.442330 0.460886
+
+
+ k=( 0.444444 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113481 -0.037276 0.055159 0.112464 0.297568
+ 0.368012 0.430947 0.447254
+
+
+ k=( 0.444444 0.555556 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137948 -0.025862 0.087824 0.136011 0.307740
+ 0.322522 0.399064 0.445837
+
+
+ k=( 0.333333 0.555556 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141473 -0.013650 0.069227 0.146837 0.283645
+ 0.383206 0.385806 0.469673
+
+
+ k=( 0.222222 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136978 -0.010819 0.062755 0.126258 0.314234
+ 0.353536 0.384705 0.458491
+
+
+ k=( 0.111111 0.555556 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123985 -0.027071 0.069940 0.109631 0.292162
+ 0.346217 0.385761 0.481285
+
+
+ k=( 0.000000 0.555556 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103528 -0.049458 0.057802 0.120028 0.253727
+ 0.336051 0.465992 0.473313
+
+
+ k=( -0.111111 0.555556 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.081969 -0.068693 0.056696 0.098529 0.284291
+ 0.336604 0.447606 0.458506
+
+
+ k=( 0.222222 0.444444 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095971 -0.051269 0.060717 0.082731 0.345462
+ 0.351663 0.374045 0.438830
+
+
+ k=( 0.333333 0.444444 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113617 -0.037092 0.055643 0.111830 0.297708
+ 0.367101 0.430570 0.447921
+
+
+ k=( 0.555556 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128005 -0.032871 0.073974 0.134789 0.271486
+ 0.385174 0.394438 0.434305
+
+
+ k=( 0.444444 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149732 -0.000503 0.092026 0.129261 0.266251
+ 0.360339 0.396090 0.407818
+
+
+ k=( 0.333333 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164808 0.018814 0.095613 0.146384 0.305534
+ 0.336027 0.383081 0.400937
+
+
+ k=( 0.222222 0.444444 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169704 0.028586 0.084911 0.164768 0.302281
+ 0.366318 0.374107 0.419601
+
+
+ k=( 0.111111 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164006 0.013941 0.099870 0.145729 0.310660
+ 0.335164 0.378561 0.405937
+
+
+ k=( 0.000000 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148038 -0.006921 0.092898 0.133194 0.270733
+ 0.356016 0.397208 0.410330
+
+
+ k=( -0.111111 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123161 -0.028840 0.068015 0.113078 0.291177
+ 0.346343 0.389545 0.477969
+
+
+ k=( -0.222222 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094307 -0.053729 0.059536 0.084838 0.343380
+ 0.355081 0.374331 0.437167
+
+
+ k=( 0.666667 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097470 -0.048929 0.061661 0.080857 0.347690
+ 0.348287 0.373449 0.440649
+
+
+ k=( 0.555556 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125887 -0.022064 0.069313 0.107181 0.287586
+ 0.350079 0.385664 0.479192
+
+
+ k=( 0.444444 0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164966 0.019476 0.096628 0.144437 0.306486
+ 0.334059 0.383132 0.402566
+
+
+ k=( 0.333333 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184219 0.040227 0.145712 0.153207 0.288263
+ 0.333302 0.361515 0.402508
+
+
+ k=( 0.222222 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192966 0.061926 0.130829 0.180542 0.301380
+ 0.333594 0.342430 0.428559
+
+
+ k=( 0.111111 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190546 0.070183 0.120219 0.160521 0.293742
+ 0.343035 0.366536 0.389174
+
+
+ k=( 0.000000 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177015 0.046835 0.119018 0.136786 0.261857
+ 0.321398 0.405911 0.417654
+
+
+ k=( -0.111111 0.333333 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153340 0.010430 0.094539 0.121784 0.272506
+ 0.310660 0.405298 0.466395
+
+
+ k=( -0.222222 0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123731 -0.028499 0.074542 0.106718 0.284370
+ 0.353727 0.388664 0.484177
+
+
+ k=( 0.666667 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112183 -0.040889 0.060245 0.109492 0.294664
+ 0.374003 0.427398 0.447929
+
+
+ k=( 0.555556 0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137448 -0.009311 0.062870 0.124941 0.312818
+ 0.354478 0.384368 0.458581
+
+
+ k=( 0.444444 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169973 0.030302 0.084740 0.163071 0.301054
+ 0.367741 0.373548 0.420108
+
+
+ k=( 0.333333 0.222222 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.193047 0.062591 0.131789 0.178348 0.301176
+ 0.335912 0.340849 0.428281
+
+
+ k=( 0.222222 0.222222 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205870 0.086461 0.177001 0.181749 0.279018
+ 0.328029 0.332508 0.438876
+
+
+ k=( 0.111111 0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207409 0.108006 0.160523 0.168109 0.285369
+ 0.332392 0.359311 0.385707
+
+
+ k=( 0.000000 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197525 0.094416 0.142238 0.149381 0.254361
+ 0.336380 0.397164 0.398120
+
+
+ k=( -0.111111 0.222222 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176849 0.044455 0.128862 0.130134 0.257940
+ 0.323684 0.407121 0.421692
+
+
+ k=( -0.222222 0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148066 -0.007987 0.101580 0.126259 0.263204
+ 0.362270 0.397650 0.416522
+
+
+ k=( -0.333333 0.222222 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125303 -0.040034 0.081577 0.131545 0.268441
+ 0.389923 0.403422 0.432844
+
+
+ k=( 0.555556 0.222222 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140640 -0.017235 0.073521 0.144831 0.282209
+ 0.386923 0.391653 0.466432
+
+
+ k=( 0.444444 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164364 0.015746 0.099891 0.144000 0.310256
+ 0.333456 0.379711 0.406287
+
+
+ k=( 0.333333 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190662 0.071768 0.120079 0.158743 0.294273
+ 0.342522 0.365721 0.389313
+
+
+ k=( 0.222222 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207432 0.108615 0.161575 0.166256 0.285662
+ 0.333162 0.358179 0.385018
+
+
+ k=( 0.111111 0.111111 0.222222): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213043 0.121784 0.157146 0.195707 0.312774
+ 0.317129 0.322974 0.399145
+
+
+ k=( 0.000000 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207136 0.100939 0.165595 0.170637 0.287360
+ 0.334453 0.358971 0.384559
+
+
+ k=( -0.111111 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190060 0.064034 0.120845 0.167630 0.291979
+ 0.343828 0.370072 0.388810
+
+
+ k=( -0.222222 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163481 0.011448 0.098809 0.150328 0.303953
+ 0.338473 0.382773 0.408167
+
+
+ k=( -0.333333 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135115 -0.033524 0.092176 0.136540 0.307377
+ 0.324838 0.404002 0.447931
+
+
+ k=( 0.555556 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135828 -0.031835 0.092954 0.134153 0.312526
+ 0.320116 0.404984 0.441955
+
+
+ k=( 0.444444 0.000000 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148461 -0.005369 0.092563 0.132447 0.269485
+ 0.357157 0.396462 0.410172
+
+
+ k=( 0.333333 0.000000 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177115 0.047734 0.118891 0.136062 0.261448
+ 0.321909 0.405098 0.417353
+
+
+ k=( 0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197518 0.094043 0.143555 0.148530 0.254437
+ 0.336156 0.397228 0.397871
+
+
+ k=( 0.111111 0.000000 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207107 0.100180 0.165162 0.172169 0.287121
+ 0.333554 0.359990 0.384991
+
+
+ k=( 0.000000 0.000000 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205252 0.077742 0.179183 0.188601 0.283565
+ 0.328418 0.336848 0.435088
+
+
+ k=( -0.111111 0.000000 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192075 0.052984 0.133767 0.187444 0.305131
+ 0.332348 0.347760 0.425545
+
+
+ k=( -0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168603 0.022149 0.085418 0.171324 0.306959
+ 0.361221 0.376654 0.417547
+
+
+ k=( -0.333333 0.000000 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138984 -0.020978 0.069508 0.152122 0.288610
+ 0.381218 0.386885 0.467507
+
+
+ k=( 0.555556 0.000000 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124753 -0.040089 0.074716 0.138137 0.274946
+ 0.386089 0.395848 0.430784
+
+
+ k=( 0.444444 -0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123567 -0.027820 0.067694 0.112882 0.289856
+ 0.347367 0.389882 0.476986
+
+
+ k=( 0.333333 -0.111111 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153316 0.010254 0.094749 0.121786 0.272672
+ 0.310392 0.405347 0.466203
+
+
+ k=( 0.222222 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176724 0.043271 0.128821 0.131434 0.258504
+ 0.322792 0.407563 0.422292
+
+
+ k=( 0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189931 0.062400 0.121385 0.169152 0.291682
+ 0.343831 0.370943 0.388690
+
+
+ k=( 0.000000 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191988 0.052294 0.133235 0.189232 0.305470
+ 0.330636 0.348713 0.425962
+
+
+ k=( -0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182815 0.030216 0.151201 0.157566 0.291169
+ 0.330132 0.371984 0.403299
+
+
+ k=( -0.222222 -0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163041 0.009011 0.100947 0.149999 0.306635
+ 0.338017 0.380636 0.410278
+
+
+ k=( -0.333333 -0.111111 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134922 -0.017114 0.062569 0.131518 0.319007
+ 0.352541 0.383699 0.457112
+
+
+ k=( -0.444444 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109867 -0.044125 0.054571 0.116628 0.300793
+ 0.370371 0.427443 0.444635
+
+
+ k=( 0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094148 -0.053997 0.059720 0.084788 0.343905
+ 0.354258 0.374566 0.437306
+
+
+ k=( 0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123225 -0.029806 0.075069 0.106977 0.285592
+ 0.352506 0.388550 0.485129
+
+
+ k=( 0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147595 -0.009678 0.101760 0.127355 0.264368
+ 0.360929 0.398096 0.417170
+
+
+ k=( 0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163096 0.009572 0.099092 0.151842 0.304560
+ 0.339874 0.381626 0.407855
+
+
+ k=( 0.000000 -0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168318 0.020508 0.085752 0.172720 0.308432
+ 0.359666 0.377538 0.416946
+
+
+ k=( -0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162875 0.008380 0.100134 0.151661 0.305940
+ 0.339617 0.380580 0.408913
+
+
+ k=( -0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147123 -0.011326 0.102044 0.128258 0.265620
+ 0.359573 0.398734 0.417604
+
+
+ k=( -0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122445 -0.031656 0.074832 0.108409 0.286660
+ 0.351268 0.389671 0.484812
+
+
+ k=( -0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093151 -0.055462 0.059530 0.085498 0.344610
+ 0.353929 0.375026 0.436425
+
+
+ k=( 0.444444 0.666667 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096615 -0.050306 0.061324 0.081786 0.347245
+ 0.349107 0.373877 0.439890
+
+
+ k=( 0.333333 0.666667 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111003 -0.043223 0.060638 0.110286 0.295923
+ 0.373970 0.425179 0.448588
+
+
+ k=( -0.222222 0.333333 -0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124092 -0.042565 0.081789 0.132688 0.269671
+ 0.390342 0.403805 0.431503
+
+
+ k=( 0.111111 -0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134096 -0.035913 0.092091 0.138144 0.308086
+ 0.326456 0.403414 0.446731
+
+
+ k=( 0.000000 -0.333333 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138217 -0.023189 0.069994 0.153165 0.290051
+ 0.381402 0.387016 0.466879
+
+
+ k=( -0.111111 -0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134398 -0.018644 0.062630 0.132613 0.320691
+ 0.351619 0.383719 0.457000
+
+
+ k=( -0.222222 -0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122166 -0.032230 0.074085 0.109618 0.286422
+ 0.351297 0.390894 0.483560
+
+
+ k=( -0.333333 -0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103189 -0.051145 0.063630 0.115932 0.248598
+ 0.340468 0.473305 0.474329
+
+
+ k=( -0.444444 -0.333333 0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087419 -0.062590 0.060015 0.094615 0.279535
+ 0.341077 0.448522 0.458583
+
+
+ k=( 0.444444 0.555556 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125619 -0.022709 0.068680 0.108387 0.287291
+ 0.350084 0.386988 0.477856
+
+
+ k=( 0.333333 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136947 -0.010966 0.062871 0.126303 0.314061
+ 0.354132 0.384188 0.458110
+
+
+ k=( 0.222222 0.555556 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139908 -0.019434 0.073813 0.146161 0.283477
+ 0.387349 0.391636 0.465166
+
+
+ k=( 0.111111 0.555556 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134851 -0.034167 0.092737 0.135862 0.312800
+ 0.322186 0.404465 0.440685
+
+
+ k=( 0.000000 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123573 -0.042555 0.075107 0.138980 0.276311
+ 0.386926 0.395738 0.429469
+
+
+ k=( 0.111111 0.444444 -0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108672 -0.046350 0.054975 0.117220 0.302238
+ 0.370166 0.425578 0.444579
+
+
+ k=( 0.222222 0.444444 -0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092245 -0.056730 0.059156 0.086266 0.344654
+ 0.354550 0.375235 0.435431
+
+
+ k=( 0.333333 0.444444 -0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087520 -0.062451 0.059967 0.094615 0.279546
+ 0.341111 0.447989 0.458976
+
+
+ k=( 0.555556 0.555556 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107273 -0.043338 0.059306 0.116251 0.248979
+ 0.340439 0.465700 0.471688
+
+
+ k=( 0.444444 0.444444 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133965 -0.013123 0.091689 0.112436 0.242313
+ 0.282553 0.478357 0.479609
+
+
+ k=( 0.333333 0.444444 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153962 0.013578 0.095020 0.117984 0.273928
+ 0.310355 0.401439 0.466415
+
+
+ k=( 0.222222 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163954 0.013318 0.101748 0.144422 0.309846
+ 0.333670 0.379817 0.409434
+
+
+ k=( 0.111111 0.444444 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163557 -0.006657 0.128474 0.163340 0.291734
+ 0.336920 0.349308 0.472868
+
+
+ k=( 0.000000 0.444444 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153234 -0.024248 0.131539 0.154970 0.287247
+ 0.333237 0.353593 0.450162
+
+
+ k=( -0.111111 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134345 -0.034884 0.088553 0.141139 0.309753
+ 0.328291 0.399158 0.441074
+
+
+ k=( -0.222222 0.444444 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109392 -0.045285 0.055939 0.115931 0.299234
+ 0.373711 0.426716 0.444049
+
+
+ k=( 0.666667 0.444444 0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085013 -0.065335 0.058133 0.096859 0.281647
+ 0.339114 0.447590 0.458852
+
+
+ k=( 0.555556 0.444444 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105867 -0.045473 0.085103 0.091185 0.267915
+ 0.278179 0.465172 0.535563
+
+
+ k=( 0.444444 0.333333 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154184 0.014826 0.094831 0.116855 0.274321
+ 0.310367 0.400080 0.466706
+
+
+ k=( 0.333333 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177438 0.050847 0.119082 0.132673 0.260201
+ 0.323817 0.404234 0.414963
+
+
+ k=( 0.222222 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190538 0.069950 0.120442 0.160627 0.293815
+ 0.343155 0.366183 0.388870
+
+
+ k=( 0.111111 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192524 0.056711 0.136148 0.179342 0.303750
+ 0.338630 0.342818 0.425291
+
+
+ k=( 0.000000 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183308 0.033764 0.146475 0.158205 0.291892
+ 0.336170 0.363793 0.398015
+
+
+ k=( -0.111111 0.333333 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163525 0.012148 0.096724 0.151477 0.307621
+ 0.340979 0.378533 0.401416
+
+
+ k=( -0.222222 0.333333 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135475 -0.015393 0.062341 0.130388 0.317514
+ 0.352834 0.384151 0.457789
+
+
+ k=( -0.333333 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110837 -0.042924 0.057547 0.112982 0.299870
+ 0.367882 0.425662 0.447995
+
+
+ k=( 0.555556 0.333333 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124654 -0.025679 0.071768 0.106996 0.289837
+ 0.348725 0.384478 0.483080
+
+
+ k=( 0.444444 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164341 0.015434 0.100861 0.143312 0.309843
+ 0.332722 0.380353 0.408036
+
+
+ k=( 0.333333 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190659 0.071675 0.120171 0.158780 0.294302
+ 0.342570 0.365583 0.389200
+
+
+ k=( 0.222222 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207456 0.109357 0.162559 0.164315 0.285927
+ 0.334092 0.356952 0.384361
+
+
+ k=( 0.111111 0.222222 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213097 0.123805 0.156560 0.193645 0.312082
+ 0.318933 0.321866 0.399000
+
+
+ k=( 0.000000 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207222 0.103162 0.163583 0.170046 0.287202
+ 0.335035 0.357772 0.384134
+
+
+ k=( -0.111111 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190184 0.065645 0.120280 0.166232 0.292308
+ 0.343714 0.369133 0.388843
+
+
+ k=( -0.222222 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163645 0.012108 0.099590 0.148670 0.304609
+ 0.336847 0.382892 0.409575
+
+
+ k=( -0.333333 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135279 -0.033279 0.093603 0.134790 0.308053
+ 0.323021 0.405955 0.447795
+
+
+ k=( 0.555556 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135840 -0.031964 0.094409 0.132726 0.312952
+ 0.318483 0.406823 0.442854
+
+
+ k=( 0.444444 0.111111 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164094 -0.004657 0.128359 0.161826 0.290866
+ 0.335936 0.349020 0.473621
+
+
+ k=( 0.333333 0.111111 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192717 0.058621 0.135848 0.177478 0.302885
+ 0.339512 0.341355 0.425857
+
+
+ k=( 0.222222 0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213150 0.125776 0.156343 0.191246 0.312132
+ 0.320051 0.320758 0.398808
+
+
+ k=( 0.111111 0.111111 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222684 0.162995 0.191033 0.196226 0.293749
+ 0.311784 0.315371 0.365316
+
+
+ k=( 0.000000 0.111111 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220647 0.163577 0.176761 0.187264 0.283109
+ 0.331963 0.335725 0.356947
+
+
+ k=( -0.111111 0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207152 0.101569 0.159982 0.176470 0.285395
+ 0.330992 0.362783 0.386983
+
+
+ k=( -0.222222 0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183293 0.033440 0.148897 0.157035 0.288995
+ 0.328882 0.371070 0.405582
+
+
+ k=( -0.333333 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153673 -0.023237 0.140149 0.145904 0.283969
+ 0.326670 0.361999 0.457095
+
+
+ k=( 0.555556 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140535 -0.042905 0.130210 0.150430 0.283956
+ 0.328007 0.353076 0.504344
+
+
+ k=( 0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153920 -0.022244 0.131002 0.154288 0.286264
+ 0.331695 0.353685 0.451364
+
+
+ k=( 0.333333 0.000000 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183537 0.035342 0.145587 0.157767 0.290886
+ 0.335100 0.363611 0.399129
+
+
+ k=( 0.222222 0.000000 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207280 0.104601 0.162303 0.169819 0.286859
+ 0.334656 0.357645 0.384141
+
+
+ k=( 0.111111 0.000000 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220645 0.162490 0.178784 0.186434 0.283068
+ 0.332584 0.334987 0.356888
+
+
+ k=( 0.000000 0.000000 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222551 0.152073 0.194847 0.205397 0.299404
+ 0.308613 0.314664 0.362755
+
+
+ k=( -0.111111 0.000000 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212880 0.117065 0.156861 0.202952 0.309998
+ 0.317426 0.325257 0.399502
+
+
+ k=( -0.222222 0.000000 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192301 0.055435 0.131287 0.188138 0.303768
+ 0.329556 0.347911 0.427258
+
+
+ k=( -0.333333 0.000000 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163563 -0.006151 0.121909 0.171490 0.292382
+ 0.335051 0.345054 0.474844
+
+
+ k=( -0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140251 -0.043219 0.122420 0.159331 0.286068
+ 0.331801 0.344748 0.503679
+
+
+ k=( 0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135163 -0.032796 0.087321 0.141263 0.308397
+ 0.328378 0.397786 0.442426
+
+
+ k=( 0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163726 0.013297 0.095722 0.151699 0.306275
+ 0.341232 0.379627 0.400137
+
+
+ k=( 0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190179 0.065519 0.120390 0.166310 0.292347
+ 0.343768 0.368943 0.388644
+
+
+ k=( 0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207089 0.099978 0.161277 0.176985 0.285788
+ 0.331220 0.362818 0.386721
+
+
+ k=( 0.000000 -0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212824 0.115324 0.157466 0.204799 0.310055
+ 0.316443 0.326205 0.399525
+
+
+ k=( -0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207027 0.098482 0.162649 0.177280 0.286204
+ 0.331526 0.362826 0.386492
+
+
+ k=( -0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190052 0.063844 0.121006 0.167761 0.292036
+ 0.343910 0.369781 0.388486
+
+
+ k=( -0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163539 0.012325 0.095851 0.152730 0.305216
+ 0.342108 0.380197 0.400434
+
+
+ k=( -0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135010 -0.033171 0.087299 0.141636 0.307707
+ 0.329003 0.397654 0.443481
+
+
+ k=( -0.444444 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110215 -0.043593 0.055035 0.115994 0.299269
+ 0.372170 0.428160 0.444184
+
+
+ k=( -0.333333 0.222222 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135455 -0.015480 0.062405 0.130419 0.317380
+ 0.353226 0.383847 0.457520
+
+
+ k=( -0.222222 0.222222 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163424 0.010862 0.100688 0.148522 0.305908
+ 0.336650 0.381801 0.410628
+
+
+ k=( -0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183054 0.031810 0.149800 0.157595 0.290040
+ 0.329433 0.371613 0.404440
+
+
+ k=( 0.000000 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192102 0.053495 0.132021 0.189594 0.304755
+ 0.329219 0.348818 0.426846
+
+
+ k=( 0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189928 0.062332 0.121440 0.169203 0.291702
+ 0.343860 0.370838 0.388566
+
+
+ k=( 0.222222 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176604 0.042167 0.129303 0.132093 0.259076
+ 0.321956 0.408197 0.422721
+
+
+ k=( -0.333333 -0.222222 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153076 0.008973 0.095233 0.122648 0.272424
+ 0.310229 0.406675 0.466093
+
+
+ k=( -0.444444 -0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123287 -0.028681 0.068471 0.112873 0.288353
+ 0.348807 0.390904 0.477040
+
+
+ k=( 0.555556 0.333333 -0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084880 -0.065505 0.058179 0.096862 0.281635
+ 0.339082 0.448096 0.458487
+
+
+ k=( -0.333333 0.333333 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109963 -0.044749 0.058555 0.112935 0.299741
+ 0.369494 0.424132 0.448280
+
+
+ k=( -0.222222 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134430 -0.035422 0.094931 0.134666 0.309496
+ 0.322790 0.407252 0.446450
+
+
+ k=( -0.111111 0.333333 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152967 -0.025275 0.139960 0.147397 0.284959
+ 0.327547 0.362488 0.455916
+
+
+ k=( 0.000000 0.333333 -0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163015 -0.008179 0.122420 0.172588 0.293285
+ 0.336249 0.345126 0.474881
+
+
+ k=( 0.111111 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163145 0.010234 0.096918 0.153579 0.305477
+ 0.342680 0.379673 0.402086
+
+
+ k=( 0.222222 0.333333 -0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152850 0.007838 0.095495 0.123567 0.272081
+ 0.310209 0.407944 0.466201
+
+
+ k=( 0.333333 0.333333 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132475 -0.018217 0.096542 0.112137 0.241322
+ 0.282290 0.481735 0.486956
+
+
+ k=( 0.444444 0.333333 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103905 -0.048994 0.084494 0.093828 0.266425
+ 0.279049 0.470734 0.536280
+
+
+ k=( 0.444444 0.555556 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105474 -0.046201 0.085104 0.091618 0.267608
+ 0.278354 0.466346 0.535785
+
+
+ k=( 0.333333 0.555556 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123954 -0.027655 0.072988 0.107177 0.289631
+ 0.348997 0.385295 0.484149
+
+
+ k=( 0.222222 0.555556 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134868 -0.034429 0.095587 0.133071 0.313379
+ 0.319206 0.408009 0.442586
+
+
+ k=( 0.111111 0.555556 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139371 -0.045422 0.130208 0.151791 0.284869
+ 0.328972 0.353441 0.505317
+
+
+ k=( 0.000000 0.444444 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139081 -0.045742 0.122862 0.160195 0.286992
+ 0.333682 0.344232 0.504561
+
+
+ k=( 0.111111 0.444444 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134026 -0.035638 0.088490 0.141900 0.308331
+ 0.329566 0.398835 0.443288
+
+
+ k=( 0.222222 0.444444 -0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122575 -0.030590 0.069571 0.113063 0.288208
+ 0.349088 0.391632 0.478199
+
+
+ k=( 0.333333 0.444444 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103504 -0.049690 0.084495 0.094206 0.266139
+ 0.279235 0.471804 0.536222
+
+
+ k=( 0.444444 0.444444 -0.111111): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082576 -0.073238 0.084195 0.105421 0.236024
+ 0.268058 0.540735 0.551822
+
+
+ k=( 0.444444 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108811 -0.046953 0.104085 0.106164 0.228714
+ 0.243582 0.544760 0.544922
+
+
+ k=( 0.333333 0.444444 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132949 -0.016432 0.092452 0.114499 0.243349
+ 0.280855 0.478920 0.485051
+
+
+ k=( 0.222222 0.444444 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147834 -0.008180 0.096196 0.131337 0.267955
+ 0.358389 0.396533 0.413803
+
+
+ k=( 0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153118 -0.024694 0.134005 0.152936 0.286286
+ 0.330061 0.358104 0.452365
+
+
+ k=( 0.000000 0.444444 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149636 -0.040270 0.158548 0.169602 0.261338
+ 0.324298 0.337392 0.491002
+
+
+ k=( -0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139196 -0.045612 0.125175 0.157520 0.286062
+ 0.330572 0.349195 0.504764
+
+
+ k=( 0.222222 0.555556 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123754 -0.042612 0.077516 0.136862 0.273348
+ 0.388057 0.399761 0.429887
+
+
+ k=( 0.333333 0.555556 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103731 -0.049622 0.060126 0.118356 0.250897
+ 0.338497 0.468006 0.474283
+
+
+ k=( 0.555556 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079707 -0.076170 0.082127 0.107525 0.238142
+ 0.266012 0.539618 0.551498
+
+
+ k=( 0.444444 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133251 -0.015394 0.091473 0.114557 0.243553
+ 0.280892 0.477959 0.483860
+
+
+ k=( 0.333333 0.333333 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159763 0.022047 0.117957 0.120293 0.233696
+ 0.280191 0.469387 0.469711
+
+
+ k=( 0.222222 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176884 0.045093 0.122741 0.135240 0.260543
+ 0.321852 0.405856 0.420129
+
+
+ k=( 0.111111 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183200 0.032890 0.148150 0.157764 0.291171
+ 0.332786 0.367583 0.400500
+
+
+ k=( 0.000000 0.333333 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178492 0.010371 0.165020 0.176112 0.268754
+ 0.329258 0.341963 0.491053
+
+
+ k=( -0.111111 0.333333 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163237 -0.007526 0.124298 0.169449 0.292537
+ 0.336007 0.347386 0.472820
+
+
+ k=( -0.222222 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138909 -0.021608 0.071192 0.150741 0.287038
+ 0.383657 0.389294 0.465445
+
+
+ k=( -0.333333 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110247 -0.042467 0.046973 0.131318 0.265263
+ 0.417050 0.440397 0.461407
+
+
+ k=( 0.555556 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104602 -0.047998 0.059255 0.118421 0.250973
+ 0.338477 0.466573 0.473703
+
+
+ k=( 0.444444 0.222222 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148365 -0.005998 0.094201 0.131532 0.268073
+ 0.358455 0.395997 0.411946
+
+
+ k=( 0.333333 0.222222 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177052 0.046863 0.120729 0.135302 0.260759
+ 0.322201 0.405010 0.418650
+
+
+ k=( 0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197514 0.093823 0.144641 0.147719 0.254482
+ 0.336022 0.397380 0.397607
+
+
+ k=( 0.111111 0.222222 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207165 0.101583 0.163557 0.172294 0.286732
+ 0.333155 0.359928 0.385068
+
+
+ k=( 0.000000 0.222222 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205377 0.079451 0.177335 0.188797 0.282515
+ 0.326951 0.337397 0.435840
+
+
+ k=( -0.111111 0.222222 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192275 0.054911 0.133023 0.186056 0.304041
+ 0.332471 0.347134 0.425966
+
+
+ k=( -0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168886 0.023848 0.085018 0.169954 0.305409
+ 0.362896 0.375768 0.418153
+
+
+ k=( -0.333333 0.222222 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139324 -0.020177 0.070088 0.150920 0.287076
+ 0.382231 0.388168 0.466730
+
+
+ k=( 0.555556 0.222222 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124846 -0.040113 0.075910 0.137088 0.273441
+ 0.386684 0.397892 0.430942
+
+
+ k=( 0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153865 -0.022466 0.132202 0.153303 0.285776
+ 0.330090 0.355980 0.452443
+
+
+ k=( 0.333333 0.111111 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183484 0.034899 0.146450 0.157521 0.290522
+ 0.333384 0.365559 0.400359
+
+
+ k=( 0.222222 0.111111 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207252 0.103778 0.162515 0.170733 0.286627
+ 0.333671 0.358784 0.384644
+
+
+ k=( 0.111111 0.111111 0.000000): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220645 0.161928 0.180116 0.185729 0.283044
+ 0.333357 0.334143 0.356853
+
+
+ k=( 0.000000 0.111111 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222578 0.154112 0.192584 0.205309 0.297998
+ 0.308243 0.316002 0.363265
+
+
+ k=( -0.111111 0.111111 0.000000): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212935 0.118959 0.156049 0.201202 0.309630
+ 0.318889 0.324116 0.399460
+
+
+ k=( -0.222222 0.111111 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192387 0.056162 0.131758 0.186388 0.303394
+ 0.331112 0.347160 0.426794
+
+
+ k=( -0.333333 0.111111 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163673 -0.005822 0.122831 0.169937 0.291997
+ 0.334878 0.346244 0.473820
+
+
+ k=( -0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140307 -0.043155 0.123553 0.158017 0.285594
+ 0.330264 0.347224 0.503743
+
+
+ k=( -0.444444 0.000000 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150595 -0.037986 0.157588 0.169434 0.260580
+ 0.323069 0.336767 0.490123
+
+
+ k=( -0.333333 0.000000 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178866 0.012149 0.163959 0.175861 0.267931
+ 0.328054 0.341367 0.491123
+
+
+ k=( -0.222222 0.000000 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205502 0.081188 0.176028 0.188365 0.281542
+ 0.326170 0.337250 0.436589
+
+
+ k=( -0.111111 0.000000 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222604 0.156268 0.190780 0.204597 0.296719
+ 0.308458 0.316681 0.363765
+
+
+ k=( 0.000000 0.000000 0.000000): 259 3-d basis functions
+ the 8 eigenvalues are:
+ -0.228429 0.198311 0.203902 0.215994 0.293994
+ 0.300756 0.304268 0.321011
+
+
+ fermi energy and band-weighting factors:
+
+FERMIE:
+ first approx. to ef (T=0) : 0.215994 htr (energy of the highest occ. eigenvalue)
+ number of occ. states (T=0) : 1460
+ first approx. to seigv (T=0) : 0.176446 htr
+ sum of weights of occ. states : 4.000000
+ sum of semicore eigenvalues : 0.000000 htr
+ sum of semicore charge : 0.000000 e
+
+
+
+FERHIS: Fermi-Energy by histogram:
+
+ bandgap : 0.012007 htr
+ charge neutrality (T=0) : 0.000000 (zero if the highest occ. eigenvalue is "entirely" occupied)
+
+ EF_NEWTON: Adjust Fermi-Energy by Newton-Method.
+
+ Number of iterations needed : 4
+ The error in the weight is : 0.81924E-14
+ The error in ef is : -0.58845E-12 htr
+
+
+ --> new fermi energy : 0.221269 htr
+ valence charge : 8.000000 e
+ actual charge blw ef-8kt : 7.997257 e
+ actual charge blw ef+8kt : 8.000000 e
+ number of occ. states : 1463
+ sum of the valence weights : 4.000000
+ entropy : 0.000200 *kb htr/K = 0.00000 htr/K
+
+ sum of val. single particle energies: 0.1764462905 htr
+
+
+
+ valence density: spin= 1
+
+ l-like charge
+ atom s p d f total
+ --> 1 0.89050 1.17094 0.08212 0.00603 2.15119
+ --> 2 0.89050 1.17094 0.08212 0.00603 2.15119
+ Energy Parameters for spin: 1
+ Max. mismatch of energy parameters: 0.000000
+
+ energy parameters for window 1
+ atom s p d f
+ --> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+ --> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+
+ total charge for spin 1= 8.000000
+ interst. charge = 3.697628
+ mt charge= 2.151186 2.151186
+
+ total charge = 8.000000
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7107 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0872 4.
+ atom type 1 (spin 1)
+ kinetic energy= 0.285372365579E+03 sum of the eigenvalues= -0.158399795190E+03
+ 0.00178912 electrons lost from core.
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7107 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0872 4.
+ atom type 2 (spin 1)
+ kinetic energy= 0.285372365591E+03 sum of the eigenvalues= -0.158399795255E+03
+ 0.00178912 electrons lost from core.
+
+ alpha= 1.39394 acoff= 0.09674
+
+ alpha= 1.39394 acoff= 0.09674
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+
+ t o t a l e n e r g y
+
+ sum of eigenvalues = -316.6231441543
+
+ density-coulomb potential int -844.4026100730
+
+ density-effective potential i -898.3127841819
+
+ charge density-ex.-corr.energ -41.7445141105
+
+ FORCES: EQUATION A3 FOR ATOM TYPE 1
+ FX_A3= -0.013532 0.000000 FY_A3= -0.008921 0.000000 FZ_A3= -0.004206 0.000000
+ FORCES: EQUATION A3 FOR ATOM TYPE 2
+ FX_A3= 0.013532 0.000000 FY_A3= 0.008921 0.000000 FZ_A3= 0.004206 0.000000
+
+ el.-nucl. inter. diff. m.t. 342.2718666511
+
+ Madelung term for atom type: -6.6358159805
+
+ el.-nucl. inter. diff. m.t. 342.2718665722
+
+ Madelung term for atom type: -6.6358160102
+
+
+ ----> total energy= -580.0715443335 htr
+
+ ***** TOTAL FORCES ON ATOMS *****
+
+ TOTAL FORCE FOR ATOM TYPE= 1 X= 1.292 Y= 1.292 Z= 1.292
+ FX_TOT=-0.013532 FY_TOT=-0.008921 FZ_TOT=-0.004206
+ TOTAL FORCE FOR ATOM TYPE= 2 X= -1.369 Y= -1.344 Z= -1.318
+ FX_TOT= 0.013532 FY_TOT= 0.008921 FZ_TOT= 0.004206
+eps_force= 0.00001max= 0.00000
+
+
+ ---->(tkb*entropy) TS= 0.0000001998 htr
+
+
+ ----> free energy= -580.0715445333 htr
+
+
+ extrapolation for T->0
+ ----> total electron energy= -580.0715444334 htr
+ wrtdop title:alpha Si ordered*
+ wrtdop title:alpha Si ordered*
+ <vi|w|Fm> for it 2 0.000000
+ <vi|w|Fm> for it 3 0.000001
+ <vi|w|Fm> for it 4 0.000000
+ <vi|w|Fm> for it 5 0.000001
+ <vi|w|Fm> for it 6 -0.000002
+ <vi|w|Fm> for it 7 -0.000003
+ <vi|w|Fm> for it 8 -0.000067
+ <vi|w|Fm> for it 9 -0.000089
+ <vi|w|Fm> for it10 0.002405
+ <vi|w|Fm> for it11 -0.001036
+ <vi|w|Fm> for it12 -0.000133
+ <vi|w|Fm> for it13 0.013427
+ <vi|w|Fm> for it14 -0.029621
+ <vi|w|Fm> for it15 1.645302
+ <vi|w|Fm> for it16 1.856844
+
+----> distance of charge densities for spin 1 it= 17: 0.000000 me/bohr**3
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+ ******* it= 17 is completed********
+
+
+
+ it= 18
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+ p o t e n t i a l g e n e r a t o r
+
+
+ multipole moments for atom type= 1
+
+ l m original plane wave
+ 0 0 -0.52203E+00 0.00000E+00 0.77848E+00 -0.20173E-14
+ 1 0 0.16734E-02 0.00000E+00 0.14127E-02 -0.13847E-14
+ 1 1 -0.49363E-02 0.31538E-02 -0.40563E-02 0.25988E-02
+ 1 -1 0.49363E-02 0.31538E-02 0.40563E-02 0.25988E-02
+ 1 1 -0.49363E-02 0.31538E-02 -0.40563E-02 0.25988E-02
+ 1 -1 0.49363E-02 0.31538E-02 0.40563E-02 0.25988E-02
+ 2 0 0.52203E-03 0.00000E+00 0.49875E-03 0.33579E-17
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
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+ 2 -2 -0.29032E-03 -0.58685E-02 -0.27746E-03 -0.56344E-02
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+ 3 0 -0.84953E-02 0.00000E+00 -0.82483E-02 -0.13950E-14
+ 3 1 -0.10736E-01 0.72030E-02 -0.10356E-01 0.69547E-02
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+ 6 -1 0.64039E-02 0.97175E-02 0.63488E-02 0.96355E-02
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+ 6 3 -0.42897E-02 -0.62277E-02 -0.42488E-02 -0.61690E-02
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+ 7 -4 0.24426E-02 0.36118E-03 0.24431E-02 0.36207E-03
+ 7 5 -0.27215E-02 0.18617E-02 -0.27404E-02 0.18744E-02
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+ 7 6 0.43108E-05 -0.11780E+00 0.42436E-05 -0.11784E+00
+ 7 -6 0.43108E-05 0.11780E+00 0.42436E-05 0.11784E+00
+ 7 7 -0.47002E-02 -0.32247E-02 -0.46773E-02 -0.32095E-02
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+ 7 3 -0.12548E-02 -0.85873E-03 -0.12390E-02 -0.84835E-03
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+ 7 5 -0.27215E-02 0.18617E-02 -0.27404E-02 0.18744E-02
+ 7 -5 0.27215E-02 0.18617E-02 0.27404E-02 0.18744E-02
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+ 8 -4 0.19352E-01 -0.86412E-05 0.20944E-01 -0.86870E-05
+ 8 5 -0.56801E-02 0.85186E-02 -0.61404E-02 0.92034E-02
+ 8 -5 0.56801E-02 0.85186E-02 0.61404E-02 0.92034E-02
+ 8 6 0.32656E-03 -0.14342E-02 0.33088E-03 -0.14899E-02
+ 8 -6 0.32656E-03 0.14342E-02 0.33088E-03 0.14899E-02
+ 8 7 -0.33965E-02 -0.50344E-02 -0.38739E-02 -0.57563E-02
+ 8 -7 0.33965E-02 -0.50344E-02 0.38739E-02 -0.57563E-02
+ 8 8 0.29792E-01 -0.13932E-05 0.32206E-01 -0.21262E-05
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+ 8 5 -0.56801E-02 0.85186E-02 -0.61404E-02 0.92034E-02
+ 8 -5 0.56801E-02 0.85186E-02 0.61404E-02 0.92034E-02
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+ 8 -8 0.29792E-01 0.13932E-05 0.32206E-01 0.21262E-05
+
+ multipole moments for atom type= 2
+
+ l m original plane wave
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+ 4 3 0.83822E-03 0.96040E-03 0.10181E-02 0.12477E-02
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+ 5 2 -0.77890E-05 -0.61502E-03 -0.76563E-05 -0.60117E-03
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+ 5 -3 0.17820E-01 -0.11793E-01 0.17488E-01 -0.11572E-01
+ 5 4 0.46737E-02 0.48354E-03 0.45594E-02 0.47257E-03
+ 5 -4 0.46737E-02 -0.48354E-03 0.45594E-02 -0.47257E-03
+ 5 5 0.37237E-02 -0.26169E-02 0.37297E-02 -0.26183E-02
+ 5 -5 -0.37237E-02 -0.26169E-02 -0.37297E-02 -0.26183E-02
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+ 5 -1 0.43744E-02 0.27155E-02 0.42150E-02 0.26121E-02
+ 5 2 -0.77890E-05 -0.61502E-03 -0.76563E-05 -0.60117E-03
+ 5 -2 -0.77890E-05 0.61502E-03 -0.76563E-05 0.60117E-03
+ 5 3 -0.17820E-01 -0.11793E-01 -0.17488E-01 -0.11572E-01
+ 5 -3 0.17820E-01 -0.11793E-01 0.17488E-01 -0.11572E-01
+ 5 4 0.46737E-02 0.48354E-03 0.45594E-02 0.47257E-03
+ 5 -4 0.46737E-02 -0.48354E-03 0.45594E-02 -0.47257E-03
+ 5 5 0.37237E-02 -0.26169E-02 0.37297E-02 -0.26183E-02
+ 5 -5 -0.37237E-02 -0.26169E-02 -0.37297E-02 -0.26183E-02
+ 6 0 0.10281E+00 0.00000E+00 0.10175E+00 0.23579E-14
+ 6 1 -0.64039E-02 0.97176E-02 -0.63488E-02 0.96356E-02
+ 6 -1 0.64039E-02 0.97176E-02 0.63488E-02 0.96356E-02
+ 6 2 0.11860E-03 -0.60791E-02 0.11752E-03 -0.60171E-02
+ 6 -2 0.11860E-03 0.60791E-02 0.11752E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62284E-02 -0.42489E-02 -0.61697E-02
+ 6 -3 0.42897E-02 -0.62284E-02 0.42489E-02 -0.61697E-02
+ 6 4 -0.19311E+00 -0.55885E-05 -0.19113E+00 -0.56943E-05
+ 6 -4 -0.19311E+00 0.55885E-05 -0.19113E+00 0.56943E-05
+ 6 5 -0.97095E-02 0.14433E-01 -0.96204E-02 0.14304E-01
+ 6 -5 0.97095E-02 0.14433E-01 0.96204E-02 0.14304E-01
+ 6 6 0.17553E-03 -0.20772E-02 0.17391E-03 -0.20571E-02
+ 6 -6 0.17553E-03 0.20772E-02 0.17391E-03 0.20571E-02
+ 6 1 -0.64039E-02 0.97176E-02 -0.63488E-02 0.96356E-02
+ 6 -1 0.64039E-02 0.97176E-02 0.63488E-02 0.96356E-02
+ 6 2 0.11860E-03 -0.60791E-02 0.11752E-03 -0.60171E-02
+ 6 -2 0.11860E-03 0.60791E-02 0.11752E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62284E-02 -0.42489E-02 -0.61697E-02
+ 6 -3 0.42897E-02 -0.62284E-02 0.42489E-02 -0.61697E-02
+ 6 4 -0.19311E+00 -0.55885E-05 -0.19113E+00 -0.56943E-05
+ 6 -4 -0.19311E+00 0.55885E-05 -0.19113E+00 0.56943E-05
+ 6 5 -0.97095E-02 0.14433E-01 -0.96204E-02 0.14304E-01
+ 6 -5 0.97095E-02 0.14433E-01 0.96204E-02 0.14304E-01
+ 6 6 0.17553E-03 -0.20772E-02 0.17391E-03 -0.20571E-02
+ 6 -6 0.17553E-03 0.20772E-02 0.17391E-03 0.20571E-02
+ 7 0 -0.24634E-02 0.00000E+00 -0.24470E-02 -0.14173E-15
+ 7 1 -0.51588E-02 0.35464E-02 -0.51448E-02 0.35370E-02
+ 7 -1 0.51588E-02 0.35464E-02 0.51448E-02 0.35370E-02
+ 7 2 -0.24077E-05 0.12873E+00 -0.23975E-05 0.12878E+00
+ 7 -2 -0.24077E-05 -0.12873E+00 -0.23975E-05 -0.12878E+00
+ 7 3 0.12555E-02 0.85878E-03 0.12398E-02 0.84840E-03
+ 7 -3 -0.12555E-02 0.85878E-03 -0.12398E-02 0.84840E-03
+ 7 4 -0.24427E-02 0.36109E-03 -0.24432E-02 0.36198E-03
+ 7 -4 -0.24427E-02 -0.36109E-03 -0.24432E-02 -0.36198E-03
+ 7 5 0.27233E-02 -0.18617E-02 0.27423E-02 -0.18744E-02
+ 7 -5 -0.27233E-02 -0.18617E-02 -0.27423E-02 -0.18744E-02
+ 7 6 -0.43803E-05 0.11780E+00 -0.43125E-05 0.11784E+00
+ 7 -6 -0.43803E-05 -0.11780E+00 -0.43125E-05 -0.11784E+00
+ 7 7 0.47002E-02 0.32245E-02 0.46773E-02 0.32093E-02
+ 7 -7 -0.47002E-02 0.32245E-02 -0.46773E-02 0.32093E-02
+ 7 1 -0.51588E-02 0.35464E-02 -0.51448E-02 0.35370E-02
+ 7 -1 0.51588E-02 0.35464E-02 0.51448E-02 0.35370E-02
+ 7 2 -0.24077E-05 0.12873E+00 -0.23975E-05 0.12878E+00
+ 7 -2 -0.24077E-05 -0.12873E+00 -0.23975E-05 -0.12878E+00
+ 7 3 0.12555E-02 0.85878E-03 0.12398E-02 0.84840E-03
+ 7 -3 -0.12555E-02 0.85878E-03 -0.12398E-02 0.84840E-03
+ 7 4 -0.24427E-02 0.36109E-03 -0.24432E-02 0.36198E-03
+ 7 -4 -0.24427E-02 -0.36109E-03 -0.24432E-02 -0.36198E-03
+ 7 5 0.27233E-02 -0.18617E-02 0.27423E-02 -0.18744E-02
+ 7 -5 -0.27233E-02 -0.18617E-02 -0.27423E-02 -0.18744E-02
+ 7 6 -0.43803E-05 0.11780E+00 -0.43125E-05 0.11784E+00
+ 7 -6 -0.43803E-05 -0.11780E+00 -0.43125E-05 -0.11784E+00
+ 7 7 0.47002E-02 0.32245E-02 0.46773E-02 0.32093E-02
+ 7 -7 -0.47002E-02 0.32245E-02 -0.46773E-02 0.32093E-02
+ 8 0 0.52642E-01 0.00000E+00 0.56887E-01 -0.10145E-13
+ 8 1 0.59091E-03 -0.93639E-03 0.52884E-03 -0.83566E-03
+ 8 -1 -0.59091E-03 -0.93639E-03 -0.52884E-03 -0.83566E-03
+ 8 2 0.10447E-03 0.31325E-02 0.11473E-03 0.34716E-02
+ 8 -2 0.10447E-03 -0.31325E-02 0.11473E-03 -0.34716E-02
+ 8 3 -0.88123E-03 -0.12358E-02 -0.11223E-02 -0.16031E-02
+ 8 -3 0.88123E-03 -0.12358E-02 0.11223E-02 -0.16031E-02
+ 8 4 0.19352E-01 0.87883E-05 0.20944E-01 0.88496E-05
+ 8 -4 0.19352E-01 -0.87883E-05 0.20944E-01 -0.88496E-05
+ 8 5 -0.56801E-02 0.85179E-02 -0.61404E-02 0.92027E-02
+ 8 -5 0.56801E-02 0.85179E-02 0.61404E-02 0.92027E-02
+ 8 6 0.32691E-03 -0.14344E-02 0.33123E-03 -0.14900E-02
+ 8 -6 0.32691E-03 0.14344E-02 0.33123E-03 0.14900E-02
+ 8 7 -0.33965E-02 -0.50330E-02 -0.38739E-02 -0.57549E-02
+ 8 -7 0.33965E-02 -0.50330E-02 0.38739E-02 -0.57549E-02
+ 8 8 0.29792E-01 -0.14592E-05 0.32206E-01 -0.21945E-05
+ 8 -8 0.29792E-01 0.14592E-05 0.32206E-01 0.21945E-05
+ 8 1 0.59091E-03 -0.93639E-03 0.52884E-03 -0.83566E-03
+ 8 -1 -0.59091E-03 -0.93639E-03 -0.52884E-03 -0.83566E-03
+ 8 2 0.10447E-03 0.31325E-02 0.11473E-03 0.34716E-02
+ 8 -2 0.10447E-03 -0.31325E-02 0.11473E-03 -0.34716E-02
+ 8 3 -0.88123E-03 -0.12358E-02 -0.11223E-02 -0.16031E-02
+ 8 -3 0.88123E-03 -0.12358E-02 0.11223E-02 -0.16031E-02
+ 8 4 0.19352E-01 0.87883E-05 0.20944E-01 0.88496E-05
+ 8 -4 0.19352E-01 -0.87883E-05 0.20944E-01 -0.88496E-05
+ 8 5 -0.56801E-02 0.85179E-02 -0.61404E-02 0.92027E-02
+ 8 -5 0.56801E-02 0.85179E-02 0.61404E-02 0.92027E-02
+ 8 6 0.32691E-03 -0.14344E-02 0.33123E-03 -0.14900E-02
+ 8 -6 0.32691E-03 0.14344E-02 0.33123E-03 0.14900E-02
+ 8 7 -0.33965E-02 -0.50330E-02 -0.38739E-02 -0.57549E-02
+ 8 -7 0.33965E-02 -0.50330E-02 0.38739E-02 -0.57549E-02
+ 8 8 0.29792E-01 -0.14592E-05 0.32206E-01 -0.21945E-05
+ 8 -8 0.29792E-01 0.14592E-05 0.32206E-01 0.21945E-05
+
+ integral of pseudo charge density inside the slab= 0.000000 0.000000
+
+ coulomb potential in the interstitial region:
+
+ density-coulomb potential integrals
+
+
+ interstitial : 0.7807211030
+
+ muffin tin spheres : -845.1833312158
+
+ total density-coulomb potenti -844.4026101127
+ wrtdop title:alpha Si ordered*
+
+ interstitial potential average (vbar) = -0.027906
+
+ 999idsprs in starting of nmtxad= 0
+
+ density-effective potential integrals for spin 1
+
+
+ interstitial : -0.4749448185
+
+ muffin tin spheres : -897.8378393969
+
+ total density-effective poten -898.3127842154
+
+ charge density-energy density integrals
+
+
+ interstitial : -0.9795633321
+
+ muffin tin spheres : -40.7649507740
+
+ total charge density-energy d -41.7445141061
+ vgen: pottot deleted
+ wrtdop title:alpha Si ordered*
+ IT= 18 ISEC1= 99 standard diagonalization
+ Atom 1 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 1 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 1 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 1 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+ Atom 2 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 2 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 2 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 2 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+
+
+ wavefunction parameters for atom type 1:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13409 4.7800588E-01 -2.4465366E-01 2 -3.1232929E-01 -7.4530269E-01 2 1.0766710E-01 4.3267158E-01
+ 1 0.04999 -5.5348712E-01 9.9418243E-02 1 2.6599578E-01 7.3396795E-01 2 7.9521943E-02 4.3268664E-01
+ 2 0.24387 6.4439219E-01 1.6344256E-01 0 -2.3289853E-01 -7.3053287E-01 1 6.5178938E-02 4.3268414E-01
+ 3 0.41164 8.3800007E-01 7.5544845E-01 0 -1.2158489E-01 -6.2593055E-01 1 1.3122242E-02 4.3267873E-01
+ 4 0.41164 9.7736354E-01 1.4626809E+00 0 -8.2132586E-02 -5.6560526E-01 1 4.9166923E-03 4.3266820E-01
+ 5 0.41164 1.0889890E+00 2.2153832E+00 0 -6.1660944E-02 -5.2273998E-01 1 2.3795468E-03 4.3265549E-01
+ 6 0.41164 1.1859741E+00 3.0206232E+00 0 -4.8925249E-02 -4.8940792E-01 1 1.3189789E-03 4.3264038E-01
+ 7 0.41164 1.2734321E+00 3.8786657E+00 0 -4.0219931E-02 -4.6223314E-01 1 7.9808738E-04 4.3262283E-01
+ 8 0.41164 1.3539864E+00 4.7881050E+00 0 -3.3904804E-02 -4.3940067E-01 1 5.1413446E-04 4.3260278E-01
+
+
+ wavefunction parameters for atom type 2:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13409 4.7800588E-01 -2.4465367E-01 2 -3.1232930E-01 -7.4530269E-01 2 1.0766710E-01 4.3267158E-01
+ 1 0.04999 -5.5348712E-01 9.9418253E-02 1 2.6599578E-01 7.3396795E-01 2 7.9521945E-02 4.3268664E-01
+ 2 0.24387 6.4439219E-01 1.6344255E-01 0 -2.3289853E-01 -7.3053287E-01 1 6.5178940E-02 4.3268414E-01
+ 3 0.41164 8.3800006E-01 7.5544844E-01 0 -1.2158489E-01 -6.2593055E-01 1 1.3122243E-02 4.3267873E-01
+ 4 0.41164 9.7736354E-01 1.4626809E+00 0 -8.2132587E-02 -5.6560526E-01 1 4.9166924E-03 4.3266820E-01
+ 5 0.41164 1.0889890E+00 2.2153832E+00 0 -6.1660944E-02 -5.2273998E-01 1 2.3795468E-03 4.3265549E-01
+ 6 0.41164 1.1859741E+00 3.0206232E+00 0 -4.8925250E-02 -4.8940792E-01 1 1.3189789E-03 4.3264038E-01
+ 7 0.41164 1.2734321E+00 3.8786657E+00 0 -4.0219931E-02 -4.6223314E-01 1 7.9808738E-04 4.3262283E-01
+ 8 0.41164 1.3539864E+00 4.7881050E+00 0 -3.3904804E-02 -4.3940067E-01 1 5.1413446E-04 4.3260278E-01
+
+
+ k=( 0.444444 0.444444 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153280 -0.031293 0.159306 0.163882 0.258587
+ 0.324574 0.329870 0.487745
+
+
+ k=( 0.333333 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155807 -0.016636 0.134401 0.147133 0.282764
+ 0.327031 0.355424 0.456842
+
+
+ k=( 0.222222 0.444444 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149604 -0.001541 0.095572 0.126844 0.263607
+ 0.363102 0.395648 0.410692
+
+
+ k=( 0.111111 0.444444 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133882 -0.013596 0.094256 0.110453 0.240047
+ 0.284585 0.479228 0.481202
+
+
+ k=( 0.000000 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109044 -0.046474 0.102274 0.107596 0.228001
+ 0.244450 0.544473 0.545265
+
+
+ k=( -0.111111 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085594 -0.069896 0.085730 0.103582 0.233510
+ 0.270559 0.542643 0.551618
+
+
+ k=( 0.222222 0.555556 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107770 -0.042866 0.061525 0.114177 0.246329
+ 0.342994 0.468496 0.471697
+
+
+ k=( 0.333333 0.555556 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128235 -0.032822 0.076669 0.132190 0.268738
+ 0.386840 0.397743 0.434831
+
+
+ k=( 0.555556 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143573 -0.035778 0.125162 0.151858 0.282834
+ 0.327785 0.346526 0.501226
+
+
+ k=( 0.444444 0.333333 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155848 -0.016444 0.132471 0.148931 0.283239
+ 0.328016 0.353720 0.455743
+
+
+ k=( 0.333333 0.333333 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165140 -0.000120 0.121288 0.166961 0.290187
+ 0.336918 0.339240 0.476509
+
+
+ k=( 0.222222 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164629 0.017667 0.096393 0.146835 0.304000
+ 0.336244 0.384323 0.403148
+
+
+ k=( 0.111111 0.333333 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153777 0.012629 0.094953 0.119002 0.273270
+ 0.310800 0.402721 0.466475
+
+
+ k=( 0.000000 0.333333 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132897 -0.016358 0.090604 0.115990 0.245257
+ 0.279235 0.479960 0.483708
+
+
+ k=( -0.111111 0.333333 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104154 -0.048509 0.083709 0.094294 0.265639
+ 0.279963 0.470633 0.535967
+
+
+ k=( -0.222222 0.333333 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.090022 -0.059316 0.061330 0.092609 0.277041
+ 0.343700 0.449012 0.458083
+
+
+ k=( 0.666667 0.333333 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114369 -0.035890 0.057317 0.109589 0.294950
+ 0.369553 0.431858 0.447727
+
+
+ k=( 0.555556 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138135 -0.025713 0.090673 0.132751 0.308919
+ 0.319094 0.402803 0.446686
+
+
+ k=( 0.444444 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149664 -0.001050 0.093756 0.128137 0.264890
+ 0.361787 0.395654 0.409422
+
+
+ k=( 0.333333 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164637 0.017879 0.095589 0.147519 0.304347
+ 0.337081 0.383680 0.401195
+
+
+ k=( 0.222222 0.222222 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169430 0.026843 0.085213 0.166317 0.303689
+ 0.364729 0.374785 0.419056
+
+
+ k=( 0.111111 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163615 0.011823 0.100896 0.146666 0.310878
+ 0.335967 0.378024 0.407317
+
+
+ k=( 0.000000 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147500 -0.009116 0.094899 0.132985 0.270626
+ 0.356049 0.397572 0.412258
+
+
+ k=( -0.111111 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122437 -0.030788 0.069179 0.113230 0.291024
+ 0.346659 0.390282 0.479096
+
+
+ k=( -0.222222 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093423 -0.055017 0.059246 0.085568 0.343711
+ 0.355316 0.374634 0.436209
+
+
+ k=( 0.666667 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097547 -0.048784 0.061523 0.080911 0.346072
+ 0.350041 0.373358 0.440554
+
+
+ k=( 0.555556 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125937 -0.022156 0.070718 0.105886 0.286354
+ 0.351668 0.385263 0.480628
+
+
+ k=( 0.444444 0.111111 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133913 -0.013404 0.092962 0.111508 0.241158
+ 0.283572 0.478323 0.480871
+
+
+ k=( 0.333333 0.111111 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153753 0.012445 0.095195 0.118980 0.273444
+ 0.310524 0.402767 0.466291
+
+
+ k=( 0.222222 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163587 0.011512 0.101809 0.146042 0.310476
+ 0.335206 0.378640 0.409064
+
+
+ k=( 0.111111 0.111111 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163011 -0.008656 0.128772 0.164607 0.292702
+ 0.338562 0.348910 0.472761
+
+
+ k=( 0.000000 0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152470 -0.026481 0.133392 0.154507 0.287827
+ 0.333143 0.355790 0.449996
+
+
+ k=( -0.111111 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133329 -0.037373 0.089779 0.141346 0.310583
+ 0.328710 0.400404 0.440718
+
+
+ k=( -0.222222 0.111111 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108135 -0.047597 0.056391 0.116496 0.300711
+ 0.373507 0.424562 0.444467
+
+
+ k=( 0.666667 0.111111 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083651 -0.066855 0.057418 0.097685 0.282997
+ 0.337841 0.447238 0.458981
+
+
+ k=( 0.555556 0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105951 -0.045297 0.084656 0.091510 0.267532
+ 0.278610 0.465143 0.535450
+
+
+ k=( 0.444444 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108899 -0.046773 0.103235 0.106873 0.228438
+ 0.243916 0.544599 0.545104
+
+
+ k=( 0.333333 0.000000 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132760 -0.016957 0.092067 0.115205 0.244238
+ 0.279979 0.479889 0.485021
+
+
+ k=( 0.222222 0.000000 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147393 -0.009745 0.096561 0.132041 0.269259
+ 0.357131 0.397360 0.413956
+
+
+ k=( 0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152410 -0.026706 0.134675 0.153442 0.287354
+ 0.331573 0.358003 0.451120
+
+
+ k=( 0.000000 0.000000 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148642 -0.042575 0.160062 0.169132 0.262150
+ 0.326410 0.337164 0.491927
+
+
+ k=( -0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137974 -0.048174 0.125660 0.158291 0.287067
+ 0.332373 0.348737 0.505690
+
+
+ k=( 0.222222 0.000000 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122505 -0.045135 0.077910 0.137676 0.274764
+ 0.388984 0.399608 0.428465
+
+
+ k=( 0.333333 0.000000 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102677 -0.051272 0.059867 0.119117 0.252256
+ 0.337270 0.468608 0.474212
+
+
+ k=( 0.555556 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.078474 -0.077363 0.081258 0.108248 0.239502
+ 0.264779 0.538562 0.551413
+
+
+ k=( 0.444444 -0.111111 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084109 -0.071571 0.084954 0.104556 0.234726
+ 0.269327 0.541743 0.551730
+
+
+ k=( 0.333333 -0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103600 -0.049506 0.084206 0.094377 0.265845
+ 0.279578 0.471764 0.536105
+
+
+ k=( 0.222222 -0.111111 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122129 -0.031676 0.069958 0.113224 0.289558
+ 0.347963 0.391349 0.479274
+
+
+ k=( 0.111111 -0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133163 -0.037753 0.089737 0.141735 0.309839
+ 0.329372 0.400208 0.441880
+
+
+ k=( 0.000000 -0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137915 -0.048240 0.124477 0.159654 0.287522
+ 0.333934 0.346263 0.505543
+
+
+ k=( 0.111111 0.111111 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138153 -0.047979 0.130465 0.152824 0.285868
+ 0.330286 0.353447 0.506323
+
+
+ k=( 0.222222 0.111111 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133849 -0.036787 0.095366 0.134739 0.313951
+ 0.321067 0.407414 0.441289
+
+
+ k=( 0.333333 0.111111 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123242 -0.029372 0.072701 0.108563 0.290730
+ 0.347842 0.386361 0.483788
+
+
+ k=( 0.444444 0.111111 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105166 -0.046751 0.084807 0.092220 0.266954
+ 0.278934 0.467494 0.535857
+
+
+ k=( 0.555556 0.222222 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107504 -0.043139 0.060397 0.115273 0.247610
+ 0.341744 0.466893 0.471877
+
+
+ k=( 0.333333 -0.222222 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088828 -0.060830 0.060608 0.093662 0.278259
+ 0.342445 0.448234 0.458743
+
+
+ k=( 0.222222 -0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092355 -0.056556 0.059054 0.086289 0.344310
+ 0.355083 0.375080 0.435353
+
+
+ k=( 0.111111 -0.222222 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107761 -0.048133 0.055891 0.117151 0.302189
+ 0.371762 0.424121 0.444565
+
+
+ k=( 0.000000 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122418 -0.045102 0.076694 0.138745 0.276222
+ 0.388455 0.397627 0.428199
+
+
+ k=( 0.111111 0.222222 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133844 -0.036652 0.093967 0.136107 0.313706
+ 0.322507 0.405715 0.440282
+
+
+ k=( 0.222222 0.222222 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139156 -0.021638 0.074186 0.147350 0.284874
+ 0.388294 0.391059 0.464109
+
+
+ k=( 0.333333 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136452 -0.012567 0.062918 0.127526 0.315591
+ 0.353309 0.384294 0.457796
+
+
+ k=( 0.444444 0.222222 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125404 -0.023438 0.069405 0.108331 0.285807
+ 0.351643 0.387931 0.477879
+
+
+ k=( 0.555556 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128116 -0.032855 0.075274 0.133560 0.270061
+ 0.385933 0.396245 0.434509
+
+
+ k=( 0.333333 0.666667 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114055 -0.036412 0.056700 0.110434 0.296334
+ 0.367917 0.431056 0.448197
+
+
+ k=( 0.222222 0.666667 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096830 -0.049910 0.060978 0.081911 0.344986
+ 0.351752 0.373606 0.439645
+
+
+ k=( 0.111111 0.666667 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082090 -0.068550 0.056669 0.098526 0.284299
+ 0.336622 0.447320 0.458708
+
+
+ k=( 0.000000 0.333333 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102599 -0.051145 0.058677 0.119961 0.253650
+ 0.336088 0.467520 0.473761
+
+
+ k=( 0.111111 0.333333 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123269 -0.029057 0.071175 0.109777 0.291967
+ 0.346539 0.386542 0.482353
+
+
+ k=( 0.222222 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136471 -0.012477 0.062848 0.127497 0.315710
+ 0.352931 0.384607 0.458046
+
+
+ k=( 0.333333 0.333333 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141151 -0.014450 0.068537 0.148211 0.285077
+ 0.382633 0.384140 0.470155
+
+
+ k=( 0.444444 0.333333 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137818 -0.026205 0.087742 0.136429 0.306868
+ 0.323337 0.398963 0.446858
+
+
+ k=( 0.444444 0.555556 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143519 -0.035838 0.123536 0.153718 0.283274
+ 0.328614 0.344756 0.501150
+
+
+ k=( 0.333333 0.555556 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138010 -0.026039 0.090513 0.133232 0.307766
+ 0.320180 0.402669 0.447782
+
+
+ k=( 0.222222 0.555556 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125739 -0.022825 0.071412 0.105803 0.284926
+ 0.353161 0.386201 0.480745
+
+
+ k=( 0.111111 0.555556 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105703 -0.045728 0.084051 0.092346 0.266685
+ 0.279404 0.466263 0.535482
+
+
+ k=( 0.000000 0.555556 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079463 -0.076274 0.080299 0.108986 0.240824
+ 0.263607 0.537596 0.551238
+
+
+ k=( 0.111111 0.444444 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105311 -0.046454 0.084192 0.092632 0.266418
+ 0.279550 0.467439 0.535665
+
+
+ k=( 0.222222 0.444444 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125473 -0.023463 0.070731 0.107041 0.284672
+ 0.353135 0.387540 0.479334
+
+
+ k=( 0.333333 0.444444 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137851 -0.026285 0.089041 0.135067 0.306831
+ 0.322233 0.400715 0.447878
+
+
+ k=( 0.444444 0.444444 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143466 -0.035899 0.122144 0.155322 0.283736
+ 0.329990 0.342428 0.501109
+
+
+ k=( 0.444444 0.444444 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155892 -0.016240 0.130911 0.150326 0.283726
+ 0.329357 0.351648 0.454679
+
+
+ k=( 0.333333 0.444444 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165242 0.000192 0.122443 0.165163 0.289830
+ 0.335665 0.341500 0.475885
+
+
+ k=( 0.222222 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164788 0.018348 0.097308 0.144991 0.304808
+ 0.334404 0.384424 0.404723
+
+
+ k=( 0.111111 0.444444 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154000 0.013880 0.094611 0.118036 0.273641
+ 0.310805 0.401369 0.466704
+
+
+ k=( 0.000000 0.444444 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133200 -0.015303 0.089611 0.116052 0.245471
+ 0.279251 0.479041 0.482459
+
+
+ k=( -0.111111 0.444444 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104551 -0.047804 0.083595 0.094014 0.265900
+ 0.279803 0.469520 0.535942
+
+
+ k=( -0.222222 0.444444 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.089973 -0.059387 0.061361 0.092607 0.277035
+ 0.343677 0.449398 0.457782
+
+
+ k=( 0.666667 0.444444 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114248 -0.036042 0.056784 0.110244 0.294847
+ 0.370480 0.432309 0.446762
+
+
+ k=( 0.555556 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138107 -0.025617 0.089279 0.134173 0.308806
+ 0.320382 0.400949 0.445762
+
+
+ k=( 0.444444 0.333333 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165343 0.000488 0.123798 0.163160 0.289509
+ 0.335413 0.342741 0.475631
+
+
+ k=( 0.333333 0.333333 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179955 0.017494 0.165430 0.170026 0.265770
+ 0.329473 0.334653 0.490746
+
+
+ k=( 0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184128 0.039434 0.149050 0.150888 0.287487
+ 0.330615 0.364860 0.405025
+
+
+ k=( 0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177346 0.049581 0.122922 0.130338 0.258633
+ 0.324892 0.404632 0.417088
+
+
+ k=( 0.000000 0.333333 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159802 0.022411 0.115980 0.121805 0.233467
+ 0.280593 0.469580 0.469776
+
+
+ k=( -0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133000 -0.016614 0.097150 0.110278 0.239474
+ 0.284374 0.480995 0.485834
+
+
+ k=( -0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105505 -0.047359 0.064120 0.113990 0.246102
+ 0.342963 0.472600 0.473835
+
+
+ k=( 0.666667 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113788 -0.036122 0.048697 0.126521 0.260438
+ 0.422336 0.445171 0.458716
+
+
+ k=( 0.555556 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141791 -0.012877 0.070034 0.145328 0.282338
+ 0.384274 0.386877 0.469621
+
+
+ k=( 0.444444 0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164954 0.019223 0.097526 0.143721 0.306107
+ 0.333273 0.383823 0.404408
+
+
+ k=( 0.333333 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184173 0.039813 0.147100 0.152355 0.287879
+ 0.331819 0.363324 0.403749
+
+
+ k=( 0.222222 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192884 0.061210 0.130109 0.182530 0.301669
+ 0.331814 0.343424 0.428950
+
+
+ k=( 0.111111 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190425 0.068445 0.120694 0.162155 0.293323
+ 0.343531 0.367199 0.388893
+
+
+ k=( 0.000000 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176847 0.045023 0.121117 0.136666 0.261649
+ 0.321076 0.406677 0.419208
+
+
+ k=( -0.111111 0.222222 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153114 0.009247 0.094915 0.122634 0.272164
+ 0.310652 0.406595 0.466407
+
+
+ k=( -0.222222 0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123458 -0.029092 0.073796 0.107952 0.284146
+ 0.353731 0.389930 0.482812
+
+
+ k=( 0.666667 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112090 -0.040960 0.059641 0.110144 0.294606
+ 0.374914 0.427905 0.446673
+
+
+ k=( 0.555556 0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137459 -0.009255 0.062825 0.124924 0.312878
+ 0.354257 0.384567 0.458718
+
+
+ k=( 0.444444 0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154198 0.014942 0.094667 0.116882 0.274210
+ 0.310538 0.400055 0.466812
+
+
+ k=( 0.333333 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177389 0.050157 0.120952 0.131627 0.259417
+ 0.324342 0.404276 0.416168
+
+
+ k=( 0.222222 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190419 0.068308 0.120821 0.162226 0.293366
+ 0.343601 0.366988 0.388700
+
+
+ k=( 0.111111 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192328 0.054805 0.136638 0.180968 0.304775
+ 0.338634 0.343311 0.424773
+
+
+ k=( 0.000000 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183023 0.031759 0.148599 0.157987 0.292631
+ 0.335467 0.365892 0.398123
+
+
+ k=( -0.111111 0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163130 0.010042 0.097844 0.152275 0.307976
+ 0.341568 0.378026 0.402932
+
+
+ k=( -0.222222 0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134954 -0.016978 0.062470 0.131468 0.319248
+ 0.351893 0.384171 0.457563
+
+
+ k=( -0.333333 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110399 -0.043525 0.056505 0.114243 0.301356
+ 0.366967 0.425534 0.447141
+
+
+ k=( 0.555556 0.111111 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124659 -0.025411 0.070247 0.108238 0.291132
+ 0.347244 0.384765 0.481651
+
+
+ k=( 0.444444 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133365 -0.014866 0.090096 0.115324 0.244656
+ 0.280031 0.477997 0.482593
+
+
+ k=( 0.333333 0.000000 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159777 0.022183 0.117037 0.121039 0.233610
+ 0.280342 0.469421 0.469774
+
+
+ k=( 0.222222 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176778 0.044154 0.123013 0.135868 0.261023
+ 0.321240 0.406709 0.420386
+
+
+ k=( 0.111111 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182968 0.031328 0.149454 0.157749 0.292275
+ 0.333798 0.367735 0.399377
+
+
+ k=( 0.000000 0.000000 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178115 0.008604 0.166629 0.175732 0.269637
+ 0.331314 0.341725 0.491544
+
+
+ k=( -0.111111 0.000000 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162683 -0.009542 0.124821 0.170477 0.293524
+ 0.337840 0.346801 0.472836
+
+
+ k=( -0.222222 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138136 -0.023823 0.071682 0.151758 0.288538
+ 0.384208 0.389057 0.464700
+
+
+ k=( -0.333333 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109295 -0.044115 0.046715 0.132230 0.266722
+ 0.415435 0.438916 0.463376
+
+
+ k=( 0.555556 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104479 -0.047959 0.058123 0.119249 0.252409
+ 0.337213 0.465623 0.473207
+
+
+ k=( 0.444444 -0.111111 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104399 -0.048105 0.084091 0.093719 0.266397
+ 0.279225 0.469580 0.536137
+
+
+ k=( 0.333333 -0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132729 -0.017453 0.096829 0.111275 0.240381
+ 0.283324 0.481175 0.486571
+
+
+ k=( 0.222222 -0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152865 0.007938 0.095382 0.123557 0.271986
+ 0.310365 0.407913 0.466322
+
+
+ k=( 0.111111 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162937 0.009100 0.097909 0.153348 0.306887
+ 0.342393 0.378607 0.403296
+
+
+ k=( 0.000000 -0.111111 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162570 -0.009867 0.123863 0.172065 0.293887
+ 0.337997 0.345646 0.473876
+
+
+ k=( -0.111111 -0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152246 -0.027307 0.140467 0.148116 0.286032
+ 0.328672 0.362720 0.454685
+
+
+ k=( -0.222222 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133385 -0.037816 0.094804 0.136256 0.310380
+ 0.324328 0.406609 0.445201
+
+
+ k=( -0.333333 -0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108583 -0.047209 0.058487 0.114140 0.301113
+ 0.370239 0.422497 0.447633
+
+
+ k=( 0.555556 -0.111111 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083395 -0.067170 0.057490 0.097690 0.282977
+ 0.337792 0.448018 0.458424
+
+
+ k=( 0.444444 -0.222222 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088684 -0.061033 0.060688 0.093661 0.278242
+ 0.342388 0.449161 0.458042
+
+
+ k=( 0.333333 -0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104363 -0.049256 0.063857 0.115020 0.247307
+ 0.341734 0.472433 0.474597
+
+
+ k=( 0.222222 -0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122674 -0.030973 0.073576 0.109420 0.285130
+ 0.352538 0.391039 0.482510
+
+
+ k=( 0.111111 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134411 -0.018594 0.062594 0.132594 0.320794
+ 0.351366 0.383891 0.457177
+
+
+ k=( 0.000000 -0.222222 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137785 -0.024605 0.071064 0.152979 0.290016
+ 0.382936 0.388094 0.465350
+
+
+ k=( -0.111111 -0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133214 -0.038061 0.093392 0.137983 0.309634
+ 0.326188 0.404725 0.445343
+
+
+ k=( -0.222222 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122824 -0.045128 0.082077 0.133679 0.271007
+ 0.391012 0.403928 0.430089
+
+
+ k=( 0.333333 0.222222 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109667 -0.045664 0.060485 0.111616 0.297233
+ 0.374787 0.423395 0.448088
+
+
+ k=( 0.444444 0.222222 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095829 -0.051523 0.060923 0.082662 0.346738
+ 0.350135 0.374228 0.438978
+
+
+ k=( 0.444444 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113798 -0.036747 0.055686 0.111721 0.296094
+ 0.369752 0.431889 0.446563
+
+
+ k=( 0.333333 0.666667 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112913 -0.037785 0.048356 0.127706 0.261714
+ 0.420651 0.443800 0.459536
+
+
+ k=( 0.222222 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110824 -0.043344 0.059440 0.111560 0.295810
+ 0.375747 0.426169 0.446189
+
+
+ k=( 0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109068 -0.045931 0.056431 0.115460 0.302661
+ 0.367683 0.424100 0.446359
+
+
+ k=( 0.000000 -0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108326 -0.045730 0.046400 0.133159 0.268135
+ 0.414053 0.437542 0.465294
+
+
+ k=( -0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108125 -0.047793 0.057406 0.115404 0.302548
+ 0.369340 0.422580 0.446584
+
+
+ k=( 0.222222 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109580 -0.045713 0.059889 0.112240 0.297179
+ 0.375650 0.423878 0.446952
+
+
+ k=( 0.333333 0.333333 0.666667): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112016 -0.039462 0.048082 0.128773 0.263092
+ 0.418865 0.442330 0.460886
+
+
+ k=( 0.444444 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113481 -0.037276 0.055159 0.112464 0.297568
+ 0.368012 0.430947 0.447254
+
+
+ k=( 0.444444 0.555556 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137948 -0.025862 0.087824 0.136011 0.307740
+ 0.322522 0.399064 0.445837
+
+
+ k=( 0.333333 0.555556 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141473 -0.013650 0.069227 0.146837 0.283645
+ 0.383206 0.385806 0.469673
+
+
+ k=( 0.222222 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136978 -0.010819 0.062755 0.126258 0.314234
+ 0.353536 0.384705 0.458491
+
+
+ k=( 0.111111 0.555556 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123985 -0.027071 0.069940 0.109631 0.292162
+ 0.346217 0.385761 0.481285
+
+
+ k=( 0.000000 0.555556 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103528 -0.049458 0.057802 0.120028 0.253727
+ 0.336051 0.465992 0.473313
+
+
+ k=( -0.111111 0.555556 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.081969 -0.068693 0.056696 0.098529 0.284291
+ 0.336604 0.447606 0.458506
+
+
+ k=( 0.222222 0.444444 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095971 -0.051269 0.060717 0.082731 0.345462
+ 0.351663 0.374045 0.438830
+
+
+ k=( 0.333333 0.444444 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113617 -0.037092 0.055643 0.111830 0.297708
+ 0.367101 0.430570 0.447921
+
+
+ k=( 0.555556 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128005 -0.032871 0.073974 0.134789 0.271486
+ 0.385174 0.394438 0.434305
+
+
+ k=( 0.444444 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149732 -0.000503 0.092026 0.129261 0.266251
+ 0.360339 0.396090 0.407818
+
+
+ k=( 0.333333 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164808 0.018814 0.095613 0.146384 0.305534
+ 0.336027 0.383081 0.400937
+
+
+ k=( 0.222222 0.444444 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169704 0.028586 0.084911 0.164768 0.302281
+ 0.366318 0.374107 0.419601
+
+
+ k=( 0.111111 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164006 0.013941 0.099870 0.145729 0.310660
+ 0.335164 0.378561 0.405937
+
+
+ k=( 0.000000 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148038 -0.006921 0.092898 0.133194 0.270733
+ 0.356016 0.397208 0.410330
+
+
+ k=( -0.111111 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123161 -0.028840 0.068015 0.113078 0.291177
+ 0.346343 0.389545 0.477969
+
+
+ k=( -0.222222 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094307 -0.053729 0.059536 0.084838 0.343380
+ 0.355081 0.374331 0.437167
+
+
+ k=( 0.666667 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097470 -0.048929 0.061661 0.080857 0.347690
+ 0.348287 0.373449 0.440649
+
+
+ k=( 0.555556 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125887 -0.022064 0.069313 0.107181 0.287586
+ 0.350079 0.385664 0.479192
+
+
+ k=( 0.444444 0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164966 0.019476 0.096628 0.144437 0.306486
+ 0.334059 0.383132 0.402566
+
+
+ k=( 0.333333 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184219 0.040227 0.145712 0.153207 0.288263
+ 0.333302 0.361515 0.402508
+
+
+ k=( 0.222222 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192966 0.061926 0.130829 0.180542 0.301380
+ 0.333594 0.342430 0.428559
+
+
+ k=( 0.111111 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190546 0.070183 0.120219 0.160521 0.293742
+ 0.343035 0.366536 0.389174
+
+
+ k=( 0.000000 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177015 0.046835 0.119018 0.136786 0.261857
+ 0.321398 0.405911 0.417654
+
+
+ k=( -0.111111 0.333333 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153340 0.010430 0.094539 0.121784 0.272506
+ 0.310660 0.405298 0.466395
+
+
+ k=( -0.222222 0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123731 -0.028499 0.074542 0.106718 0.284370
+ 0.353727 0.388664 0.484177
+
+
+ k=( 0.666667 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112183 -0.040889 0.060245 0.109492 0.294664
+ 0.374003 0.427398 0.447929
+
+
+ k=( 0.555556 0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137448 -0.009311 0.062870 0.124941 0.312818
+ 0.354478 0.384368 0.458581
+
+
+ k=( 0.444444 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169973 0.030302 0.084740 0.163071 0.301054
+ 0.367741 0.373548 0.420108
+
+
+ k=( 0.333333 0.222222 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.193047 0.062591 0.131789 0.178348 0.301176
+ 0.335912 0.340849 0.428281
+
+
+ k=( 0.222222 0.222222 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205870 0.086461 0.177001 0.181749 0.279018
+ 0.328029 0.332508 0.438876
+
+
+ k=( 0.111111 0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207409 0.108006 0.160523 0.168109 0.285369
+ 0.332392 0.359311 0.385707
+
+
+ k=( 0.000000 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197525 0.094416 0.142238 0.149381 0.254361
+ 0.336380 0.397164 0.398120
+
+
+ k=( -0.111111 0.222222 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176849 0.044455 0.128862 0.130134 0.257940
+ 0.323684 0.407121 0.421692
+
+
+ k=( -0.222222 0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148066 -0.007987 0.101580 0.126259 0.263204
+ 0.362270 0.397650 0.416522
+
+
+ k=( -0.333333 0.222222 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125303 -0.040034 0.081577 0.131545 0.268441
+ 0.389923 0.403422 0.432844
+
+
+ k=( 0.555556 0.222222 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140640 -0.017235 0.073521 0.144831 0.282209
+ 0.386923 0.391653 0.466432
+
+
+ k=( 0.444444 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164364 0.015746 0.099891 0.144000 0.310256
+ 0.333456 0.379711 0.406287
+
+
+ k=( 0.333333 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190662 0.071768 0.120079 0.158743 0.294273
+ 0.342522 0.365721 0.389313
+
+
+ k=( 0.222222 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207432 0.108615 0.161575 0.166256 0.285662
+ 0.333162 0.358179 0.385018
+
+
+ k=( 0.111111 0.111111 0.222222): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213043 0.121784 0.157146 0.195707 0.312774
+ 0.317129 0.322974 0.399145
+
+
+ k=( 0.000000 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207136 0.100939 0.165595 0.170637 0.287360
+ 0.334453 0.358971 0.384559
+
+
+ k=( -0.111111 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190060 0.064034 0.120845 0.167630 0.291979
+ 0.343828 0.370072 0.388810
+
+
+ k=( -0.222222 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163481 0.011448 0.098809 0.150328 0.303953
+ 0.338473 0.382773 0.408167
+
+
+ k=( -0.333333 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135115 -0.033524 0.092176 0.136540 0.307377
+ 0.324838 0.404002 0.447931
+
+
+ k=( 0.555556 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135828 -0.031835 0.092954 0.134153 0.312526
+ 0.320116 0.404984 0.441955
+
+
+ k=( 0.444444 0.000000 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148461 -0.005369 0.092563 0.132447 0.269485
+ 0.357157 0.396462 0.410172
+
+
+ k=( 0.333333 0.000000 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177115 0.047734 0.118891 0.136062 0.261448
+ 0.321909 0.405098 0.417353
+
+
+ k=( 0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197518 0.094043 0.143555 0.148530 0.254437
+ 0.336156 0.397228 0.397871
+
+
+ k=( 0.111111 0.000000 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207107 0.100180 0.165162 0.172169 0.287121
+ 0.333554 0.359990 0.384991
+
+
+ k=( 0.000000 0.000000 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205252 0.077742 0.179183 0.188601 0.283565
+ 0.328418 0.336848 0.435088
+
+
+ k=( -0.111111 0.000000 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192075 0.052984 0.133767 0.187444 0.305131
+ 0.332348 0.347760 0.425545
+
+
+ k=( -0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168603 0.022149 0.085418 0.171324 0.306959
+ 0.361221 0.376654 0.417547
+
+
+ k=( -0.333333 0.000000 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138984 -0.020978 0.069508 0.152122 0.288610
+ 0.381218 0.386885 0.467507
+
+
+ k=( 0.555556 0.000000 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124753 -0.040089 0.074716 0.138137 0.274946
+ 0.386089 0.395848 0.430784
+
+
+ k=( 0.444444 -0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123567 -0.027820 0.067694 0.112882 0.289856
+ 0.347367 0.389882 0.476986
+
+
+ k=( 0.333333 -0.111111 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153316 0.010254 0.094749 0.121786 0.272672
+ 0.310392 0.405347 0.466203
+
+
+ k=( 0.222222 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176724 0.043271 0.128821 0.131434 0.258504
+ 0.322792 0.407563 0.422292
+
+
+ k=( 0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189931 0.062400 0.121385 0.169152 0.291682
+ 0.343831 0.370943 0.388690
+
+
+ k=( 0.000000 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191988 0.052294 0.133235 0.189232 0.305470
+ 0.330636 0.348713 0.425962
+
+
+ k=( -0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182815 0.030216 0.151201 0.157566 0.291169
+ 0.330132 0.371984 0.403299
+
+
+ k=( -0.222222 -0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163041 0.009011 0.100947 0.149999 0.306635
+ 0.338017 0.380636 0.410278
+
+
+ k=( -0.333333 -0.111111 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134922 -0.017114 0.062569 0.131518 0.319007
+ 0.352541 0.383699 0.457112
+
+
+ k=( -0.444444 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109867 -0.044125 0.054571 0.116628 0.300793
+ 0.370371 0.427443 0.444635
+
+
+ k=( 0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094148 -0.053997 0.059720 0.084788 0.343905
+ 0.354258 0.374566 0.437306
+
+
+ k=( 0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123225 -0.029806 0.075069 0.106977 0.285592
+ 0.352506 0.388550 0.485129
+
+
+ k=( 0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147595 -0.009678 0.101760 0.127355 0.264368
+ 0.360929 0.398096 0.417170
+
+
+ k=( 0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163096 0.009572 0.099092 0.151842 0.304560
+ 0.339874 0.381626 0.407855
+
+
+ k=( 0.000000 -0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168318 0.020508 0.085752 0.172720 0.308432
+ 0.359666 0.377538 0.416946
+
+
+ k=( -0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162875 0.008380 0.100134 0.151661 0.305940
+ 0.339617 0.380580 0.408913
+
+
+ k=( -0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147123 -0.011326 0.102044 0.128258 0.265620
+ 0.359573 0.398734 0.417604
+
+
+ k=( -0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122445 -0.031656 0.074832 0.108409 0.286660
+ 0.351268 0.389671 0.484812
+
+
+ k=( -0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093151 -0.055462 0.059530 0.085498 0.344610
+ 0.353929 0.375026 0.436425
+
+
+ k=( 0.444444 0.666667 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096615 -0.050306 0.061324 0.081786 0.347245
+ 0.349107 0.373877 0.439890
+
+
+ k=( 0.333333 0.666667 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111003 -0.043223 0.060638 0.110286 0.295923
+ 0.373970 0.425179 0.448588
+
+
+ k=( -0.222222 0.333333 -0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124092 -0.042565 0.081789 0.132688 0.269671
+ 0.390342 0.403805 0.431503
+
+
+ k=( 0.111111 -0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134096 -0.035913 0.092091 0.138144 0.308086
+ 0.326456 0.403414 0.446731
+
+
+ k=( 0.000000 -0.333333 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138217 -0.023189 0.069994 0.153165 0.290051
+ 0.381402 0.387016 0.466879
+
+
+ k=( -0.111111 -0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134398 -0.018644 0.062630 0.132613 0.320691
+ 0.351619 0.383719 0.457000
+
+
+ k=( -0.222222 -0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122166 -0.032230 0.074085 0.109618 0.286422
+ 0.351297 0.390894 0.483560
+
+
+ k=( -0.333333 -0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103189 -0.051145 0.063630 0.115932 0.248598
+ 0.340468 0.473305 0.474329
+
+
+ k=( -0.444444 -0.333333 0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087419 -0.062590 0.060015 0.094615 0.279535
+ 0.341077 0.448522 0.458583
+
+
+ k=( 0.444444 0.555556 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125619 -0.022709 0.068680 0.108387 0.287291
+ 0.350084 0.386988 0.477856
+
+
+ k=( 0.333333 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136947 -0.010966 0.062871 0.126303 0.314061
+ 0.354132 0.384188 0.458110
+
+
+ k=( 0.222222 0.555556 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139908 -0.019434 0.073813 0.146161 0.283477
+ 0.387349 0.391636 0.465166
+
+
+ k=( 0.111111 0.555556 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134851 -0.034167 0.092737 0.135862 0.312800
+ 0.322186 0.404465 0.440685
+
+
+ k=( 0.000000 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123573 -0.042555 0.075107 0.138980 0.276311
+ 0.386926 0.395738 0.429469
+
+
+ k=( 0.111111 0.444444 -0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108672 -0.046350 0.054975 0.117220 0.302238
+ 0.370166 0.425578 0.444579
+
+
+ k=( 0.222222 0.444444 -0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092245 -0.056730 0.059156 0.086266 0.344654
+ 0.354550 0.375235 0.435431
+
+
+ k=( 0.333333 0.444444 -0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087520 -0.062451 0.059967 0.094615 0.279546
+ 0.341111 0.447989 0.458976
+
+
+ k=( 0.555556 0.555556 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107273 -0.043338 0.059306 0.116251 0.248979
+ 0.340439 0.465700 0.471688
+
+
+ k=( 0.444444 0.444444 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133965 -0.013123 0.091689 0.112436 0.242313
+ 0.282553 0.478357 0.479609
+
+
+ k=( 0.333333 0.444444 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153962 0.013578 0.095020 0.117984 0.273928
+ 0.310355 0.401439 0.466415
+
+
+ k=( 0.222222 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163954 0.013318 0.101748 0.144422 0.309846
+ 0.333670 0.379817 0.409434
+
+
+ k=( 0.111111 0.444444 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163557 -0.006657 0.128474 0.163340 0.291734
+ 0.336920 0.349308 0.472868
+
+
+ k=( 0.000000 0.444444 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153234 -0.024248 0.131539 0.154970 0.287247
+ 0.333237 0.353593 0.450162
+
+
+ k=( -0.111111 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134345 -0.034884 0.088553 0.141139 0.309753
+ 0.328291 0.399158 0.441074
+
+
+ k=( -0.222222 0.444444 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109392 -0.045285 0.055939 0.115931 0.299234
+ 0.373711 0.426716 0.444049
+
+
+ k=( 0.666667 0.444444 0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085013 -0.065335 0.058133 0.096859 0.281647
+ 0.339114 0.447590 0.458852
+
+
+ k=( 0.555556 0.444444 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105867 -0.045473 0.085103 0.091185 0.267915
+ 0.278179 0.465172 0.535563
+
+
+ k=( 0.444444 0.333333 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154184 0.014826 0.094831 0.116855 0.274321
+ 0.310367 0.400080 0.466706
+
+
+ k=( 0.333333 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177438 0.050847 0.119082 0.132673 0.260201
+ 0.323817 0.404234 0.414963
+
+
+ k=( 0.222222 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190538 0.069950 0.120442 0.160627 0.293815
+ 0.343155 0.366183 0.388870
+
+
+ k=( 0.111111 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192524 0.056711 0.136148 0.179342 0.303750
+ 0.338630 0.342818 0.425291
+
+
+ k=( 0.000000 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183308 0.033764 0.146475 0.158205 0.291892
+ 0.336170 0.363793 0.398015
+
+
+ k=( -0.111111 0.333333 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163525 0.012148 0.096724 0.151477 0.307621
+ 0.340979 0.378533 0.401416
+
+
+ k=( -0.222222 0.333333 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135475 -0.015393 0.062341 0.130388 0.317514
+ 0.352834 0.384151 0.457789
+
+
+ k=( -0.333333 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110837 -0.042924 0.057547 0.112982 0.299870
+ 0.367882 0.425662 0.447995
+
+
+ k=( 0.555556 0.333333 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124654 -0.025679 0.071768 0.106996 0.289837
+ 0.348725 0.384478 0.483080
+
+
+ k=( 0.444444 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164341 0.015434 0.100861 0.143312 0.309843
+ 0.332722 0.380353 0.408036
+
+
+ k=( 0.333333 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190659 0.071675 0.120171 0.158780 0.294302
+ 0.342570 0.365583 0.389200
+
+
+ k=( 0.222222 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207456 0.109357 0.162559 0.164315 0.285927
+ 0.334092 0.356952 0.384361
+
+
+ k=( 0.111111 0.222222 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213097 0.123805 0.156560 0.193645 0.312082
+ 0.318933 0.321866 0.399000
+
+
+ k=( 0.000000 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207222 0.103162 0.163583 0.170046 0.287202
+ 0.335035 0.357772 0.384134
+
+
+ k=( -0.111111 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190184 0.065645 0.120280 0.166232 0.292308
+ 0.343714 0.369133 0.388843
+
+
+ k=( -0.222222 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163645 0.012108 0.099590 0.148670 0.304609
+ 0.336847 0.382892 0.409575
+
+
+ k=( -0.333333 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135279 -0.033279 0.093603 0.134790 0.308053
+ 0.323021 0.405955 0.447795
+
+
+ k=( 0.555556 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135840 -0.031964 0.094409 0.132726 0.312952
+ 0.318483 0.406823 0.442854
+
+
+ k=( 0.444444 0.111111 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164094 -0.004657 0.128359 0.161826 0.290866
+ 0.335936 0.349020 0.473621
+
+
+ k=( 0.333333 0.111111 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192717 0.058621 0.135848 0.177478 0.302885
+ 0.339512 0.341355 0.425857
+
+
+ k=( 0.222222 0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213150 0.125776 0.156343 0.191246 0.312132
+ 0.320051 0.320758 0.398808
+
+
+ k=( 0.111111 0.111111 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222684 0.162995 0.191033 0.196226 0.293749
+ 0.311784 0.315371 0.365316
+
+
+ k=( 0.000000 0.111111 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220647 0.163577 0.176761 0.187264 0.283109
+ 0.331963 0.335725 0.356947
+
+
+ k=( -0.111111 0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207152 0.101569 0.159982 0.176470 0.285395
+ 0.330992 0.362783 0.386983
+
+
+ k=( -0.222222 0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183293 0.033440 0.148897 0.157035 0.288995
+ 0.328882 0.371070 0.405582
+
+
+ k=( -0.333333 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153673 -0.023237 0.140149 0.145904 0.283969
+ 0.326670 0.361999 0.457095
+
+
+ k=( 0.555556 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140535 -0.042905 0.130210 0.150430 0.283956
+ 0.328007 0.353076 0.504344
+
+
+ k=( 0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153920 -0.022244 0.131002 0.154288 0.286264
+ 0.331695 0.353685 0.451364
+
+
+ k=( 0.333333 0.000000 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183537 0.035342 0.145587 0.157767 0.290886
+ 0.335100 0.363611 0.399129
+
+
+ k=( 0.222222 0.000000 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207280 0.104601 0.162303 0.169819 0.286859
+ 0.334656 0.357645 0.384141
+
+
+ k=( 0.111111 0.000000 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220645 0.162490 0.178784 0.186434 0.283068
+ 0.332584 0.334987 0.356888
+
+
+ k=( 0.000000 0.000000 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222551 0.152073 0.194847 0.205397 0.299404
+ 0.308613 0.314664 0.362755
+
+
+ k=( -0.111111 0.000000 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212880 0.117065 0.156861 0.202952 0.309998
+ 0.317426 0.325257 0.399502
+
+
+ k=( -0.222222 0.000000 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192301 0.055435 0.131287 0.188138 0.303768
+ 0.329556 0.347911 0.427258
+
+
+ k=( -0.333333 0.000000 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163563 -0.006151 0.121909 0.171490 0.292382
+ 0.335051 0.345054 0.474844
+
+
+ k=( -0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140251 -0.043219 0.122420 0.159331 0.286068
+ 0.331801 0.344748 0.503679
+
+
+ k=( 0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135163 -0.032796 0.087321 0.141263 0.308397
+ 0.328378 0.397786 0.442426
+
+
+ k=( 0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163726 0.013297 0.095722 0.151699 0.306275
+ 0.341232 0.379627 0.400137
+
+
+ k=( 0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190179 0.065519 0.120390 0.166310 0.292347
+ 0.343768 0.368943 0.388644
+
+
+ k=( 0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207089 0.099978 0.161277 0.176985 0.285788
+ 0.331220 0.362818 0.386721
+
+
+ k=( 0.000000 -0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212824 0.115324 0.157466 0.204799 0.310055
+ 0.316443 0.326205 0.399525
+
+
+ k=( -0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207027 0.098482 0.162649 0.177280 0.286204
+ 0.331526 0.362826 0.386492
+
+
+ k=( -0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190052 0.063844 0.121006 0.167761 0.292036
+ 0.343910 0.369781 0.388486
+
+
+ k=( -0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163539 0.012325 0.095851 0.152730 0.305216
+ 0.342108 0.380197 0.400434
+
+
+ k=( -0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135010 -0.033171 0.087299 0.141636 0.307707
+ 0.329003 0.397654 0.443481
+
+
+ k=( -0.444444 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110215 -0.043593 0.055035 0.115994 0.299269
+ 0.372170 0.428160 0.444184
+
+
+ k=( -0.333333 0.222222 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135455 -0.015480 0.062405 0.130419 0.317380
+ 0.353226 0.383847 0.457520
+
+
+ k=( -0.222222 0.222222 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163424 0.010862 0.100688 0.148522 0.305908
+ 0.336650 0.381801 0.410628
+
+
+ k=( -0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183054 0.031810 0.149800 0.157595 0.290040
+ 0.329433 0.371613 0.404440
+
+
+ k=( 0.000000 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192102 0.053495 0.132021 0.189594 0.304755
+ 0.329219 0.348818 0.426846
+
+
+ k=( 0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189928 0.062332 0.121440 0.169203 0.291702
+ 0.343860 0.370838 0.388566
+
+
+ k=( 0.222222 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176604 0.042167 0.129303 0.132093 0.259076
+ 0.321956 0.408197 0.422721
+
+
+ k=( -0.333333 -0.222222 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153076 0.008973 0.095233 0.122648 0.272424
+ 0.310229 0.406675 0.466093
+
+
+ k=( -0.444444 -0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123287 -0.028681 0.068471 0.112873 0.288353
+ 0.348807 0.390904 0.477040
+
+
+ k=( 0.555556 0.333333 -0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084880 -0.065505 0.058179 0.096862 0.281635
+ 0.339082 0.448096 0.458487
+
+
+ k=( -0.333333 0.333333 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109963 -0.044749 0.058555 0.112935 0.299741
+ 0.369494 0.424132 0.448280
+
+
+ k=( -0.222222 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134430 -0.035422 0.094931 0.134666 0.309496
+ 0.322790 0.407252 0.446450
+
+
+ k=( -0.111111 0.333333 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152967 -0.025275 0.139960 0.147397 0.284959
+ 0.327547 0.362488 0.455916
+
+
+ k=( 0.000000 0.333333 -0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163015 -0.008179 0.122420 0.172588 0.293285
+ 0.336249 0.345126 0.474881
+
+
+ k=( 0.111111 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163145 0.010234 0.096918 0.153579 0.305477
+ 0.342680 0.379673 0.402086
+
+
+ k=( 0.222222 0.333333 -0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152850 0.007838 0.095495 0.123567 0.272081
+ 0.310209 0.407944 0.466201
+
+
+ k=( 0.333333 0.333333 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132475 -0.018217 0.096542 0.112137 0.241322
+ 0.282290 0.481735 0.486956
+
+
+ k=( 0.444444 0.333333 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103905 -0.048994 0.084494 0.093828 0.266425
+ 0.279049 0.470734 0.536280
+
+
+ k=( 0.444444 0.555556 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105474 -0.046201 0.085104 0.091618 0.267608
+ 0.278354 0.466346 0.535785
+
+
+ k=( 0.333333 0.555556 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123954 -0.027655 0.072988 0.107177 0.289631
+ 0.348997 0.385295 0.484149
+
+
+ k=( 0.222222 0.555556 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134868 -0.034429 0.095587 0.133071 0.313379
+ 0.319206 0.408009 0.442586
+
+
+ k=( 0.111111 0.555556 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139371 -0.045422 0.130208 0.151791 0.284869
+ 0.328972 0.353441 0.505317
+
+
+ k=( 0.000000 0.444444 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139081 -0.045742 0.122862 0.160195 0.286992
+ 0.333682 0.344232 0.504561
+
+
+ k=( 0.111111 0.444444 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134026 -0.035638 0.088490 0.141900 0.308331
+ 0.329566 0.398835 0.443288
+
+
+ k=( 0.222222 0.444444 -0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122575 -0.030590 0.069571 0.113063 0.288208
+ 0.349088 0.391632 0.478199
+
+
+ k=( 0.333333 0.444444 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103504 -0.049690 0.084495 0.094206 0.266139
+ 0.279235 0.471804 0.536222
+
+
+ k=( 0.444444 0.444444 -0.111111): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082576 -0.073238 0.084195 0.105421 0.236024
+ 0.268058 0.540735 0.551822
+
+
+ k=( 0.444444 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108811 -0.046953 0.104085 0.106164 0.228714
+ 0.243582 0.544760 0.544922
+
+
+ k=( 0.333333 0.444444 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132949 -0.016432 0.092452 0.114499 0.243349
+ 0.280855 0.478920 0.485051
+
+
+ k=( 0.222222 0.444444 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147834 -0.008180 0.096196 0.131337 0.267955
+ 0.358389 0.396533 0.413803
+
+
+ k=( 0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153118 -0.024694 0.134005 0.152936 0.286286
+ 0.330061 0.358104 0.452365
+
+
+ k=( 0.000000 0.444444 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149636 -0.040270 0.158548 0.169602 0.261338
+ 0.324298 0.337392 0.491002
+
+
+ k=( -0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139196 -0.045612 0.125175 0.157520 0.286062
+ 0.330572 0.349195 0.504764
+
+
+ k=( 0.222222 0.555556 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123754 -0.042612 0.077516 0.136862 0.273348
+ 0.388057 0.399761 0.429887
+
+
+ k=( 0.333333 0.555556 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103731 -0.049622 0.060126 0.118356 0.250897
+ 0.338497 0.468006 0.474283
+
+
+ k=( 0.555556 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079707 -0.076170 0.082127 0.107525 0.238142
+ 0.266012 0.539618 0.551498
+
+
+ k=( 0.444444 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133251 -0.015394 0.091473 0.114557 0.243553
+ 0.280892 0.477959 0.483860
+
+
+ k=( 0.333333 0.333333 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159763 0.022047 0.117957 0.120293 0.233696
+ 0.280191 0.469387 0.469711
+
+
+ k=( 0.222222 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176884 0.045093 0.122741 0.135240 0.260543
+ 0.321852 0.405856 0.420129
+
+
+ k=( 0.111111 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183200 0.032890 0.148150 0.157764 0.291171
+ 0.332786 0.367583 0.400500
+
+
+ k=( 0.000000 0.333333 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178492 0.010371 0.165020 0.176112 0.268754
+ 0.329258 0.341963 0.491053
+
+
+ k=( -0.111111 0.333333 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163237 -0.007526 0.124298 0.169449 0.292537
+ 0.336007 0.347386 0.472820
+
+
+ k=( -0.222222 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138909 -0.021608 0.071192 0.150741 0.287038
+ 0.383657 0.389294 0.465445
+
+
+ k=( -0.333333 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110247 -0.042467 0.046973 0.131318 0.265263
+ 0.417050 0.440397 0.461407
+
+
+ k=( 0.555556 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104602 -0.047998 0.059255 0.118421 0.250973
+ 0.338477 0.466573 0.473703
+
+
+ k=( 0.444444 0.222222 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148365 -0.005998 0.094201 0.131532 0.268073
+ 0.358455 0.395997 0.411946
+
+
+ k=( 0.333333 0.222222 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177052 0.046863 0.120729 0.135302 0.260759
+ 0.322201 0.405010 0.418650
+
+
+ k=( 0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197514 0.093823 0.144641 0.147719 0.254482
+ 0.336022 0.397380 0.397607
+
+
+ k=( 0.111111 0.222222 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207165 0.101583 0.163557 0.172294 0.286732
+ 0.333155 0.359928 0.385068
+
+
+ k=( 0.000000 0.222222 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205377 0.079451 0.177335 0.188797 0.282515
+ 0.326951 0.337397 0.435840
+
+
+ k=( -0.111111 0.222222 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192275 0.054911 0.133023 0.186056 0.304041
+ 0.332471 0.347134 0.425966
+
+
+ k=( -0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168886 0.023848 0.085018 0.169954 0.305409
+ 0.362896 0.375768 0.418153
+
+
+ k=( -0.333333 0.222222 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139324 -0.020177 0.070088 0.150920 0.287076
+ 0.382231 0.388168 0.466730
+
+
+ k=( 0.555556 0.222222 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124846 -0.040113 0.075910 0.137088 0.273441
+ 0.386684 0.397892 0.430942
+
+
+ k=( 0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153865 -0.022466 0.132202 0.153303 0.285776
+ 0.330090 0.355980 0.452443
+
+
+ k=( 0.333333 0.111111 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183484 0.034899 0.146450 0.157521 0.290522
+ 0.333384 0.365559 0.400359
+
+
+ k=( 0.222222 0.111111 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207252 0.103778 0.162515 0.170733 0.286627
+ 0.333671 0.358784 0.384644
+
+
+ k=( 0.111111 0.111111 0.000000): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220645 0.161928 0.180116 0.185729 0.283044
+ 0.333357 0.334143 0.356853
+
+
+ k=( 0.000000 0.111111 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222578 0.154112 0.192584 0.205309 0.297998
+ 0.308243 0.316002 0.363265
+
+
+ k=( -0.111111 0.111111 0.000000): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212935 0.118959 0.156049 0.201202 0.309630
+ 0.318889 0.324116 0.399460
+
+
+ k=( -0.222222 0.111111 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192387 0.056162 0.131758 0.186388 0.303394
+ 0.331112 0.347160 0.426794
+
+
+ k=( -0.333333 0.111111 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163673 -0.005822 0.122831 0.169937 0.291997
+ 0.334878 0.346244 0.473820
+
+
+ k=( -0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140307 -0.043155 0.123553 0.158017 0.285594
+ 0.330264 0.347224 0.503743
+
+
+ k=( -0.444444 0.000000 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150595 -0.037986 0.157588 0.169434 0.260580
+ 0.323069 0.336767 0.490123
+
+
+ k=( -0.333333 0.000000 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178866 0.012149 0.163959 0.175861 0.267931
+ 0.328054 0.341367 0.491123
+
+
+ k=( -0.222222 0.000000 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205502 0.081188 0.176028 0.188365 0.281542
+ 0.326170 0.337250 0.436589
+
+
+ k=( -0.111111 0.000000 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222604 0.156268 0.190780 0.204597 0.296719
+ 0.308458 0.316681 0.363765
+
+
+ k=( 0.000000 0.000000 0.000000): 259 3-d basis functions
+ the 8 eigenvalues are:
+ -0.228429 0.198311 0.203902 0.215994 0.293994
+ 0.300756 0.304268 0.321011
+
+
+ fermi energy and band-weighting factors:
+
+FERMIE:
+ first approx. to ef (T=0) : 0.215994 htr (energy of the highest occ. eigenvalue)
+ number of occ. states (T=0) : 1460
+ first approx. to seigv (T=0) : 0.176446 htr
+ sum of weights of occ. states : 4.000000
+ sum of semicore eigenvalues : 0.000000 htr
+ sum of semicore charge : 0.000000 e
+
+
+
+FERHIS: Fermi-Energy by histogram:
+
+ bandgap : 0.012007 htr
+ charge neutrality (T=0) : 0.000000 (zero if the highest occ. eigenvalue is "entirely" occupied)
+
+ EF_NEWTON: Adjust Fermi-Energy by Newton-Method.
+
+ Number of iterations needed : 4
+ The error in the weight is : 0.81922E-14
+ The error in ef is : -0.58844E-12 htr
+
+
+ --> new fermi energy : 0.221269 htr
+ valence charge : 8.000000 e
+ actual charge blw ef-8kt : 7.997257 e
+ actual charge blw ef+8kt : 8.000000 e
+ number of occ. states : 1463
+ sum of the valence weights : 4.000000
+ entropy : 0.000200 *kb htr/K = 0.00000 htr/K
+
+ sum of val. single particle energies: 0.1764462828 htr
+
+
+
+ valence density: spin= 1
+
+ l-like charge
+ atom s p d f total
+ --> 1 0.89050 1.17094 0.08212 0.00603 2.15119
+ --> 2 0.89050 1.17094 0.08212 0.00603 2.15119
+ Energy Parameters for spin: 1
+ Max. mismatch of energy parameters: 0.000000
+
+ energy parameters for window 1
+ atom s p d f
+ --> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+ --> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+
+ total charge for spin 1= 8.000000
+ interst. charge = 3.697628
+ mt charge= 2.151186 2.151186
+
+ total charge = 8.000000
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7107 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0872 4.
+ atom type 1 (spin 1)
+ kinetic energy= 0.285372365583E+03 sum of the eigenvalues= -0.158399795213E+03
+ 0.00178912 electrons lost from core.
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7107 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0872 4.
+ atom type 2 (spin 1)
+ kinetic energy= 0.285372365595E+03 sum of the eigenvalues= -0.158399795277E+03
+ 0.00178912 electrons lost from core.
+
+ alpha= 1.39394 acoff= 0.09674
+
+ alpha= 1.39394 acoff= 0.09674
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+
+ t o t a l e n e r g y
+
+ sum of eigenvalues = -316.6231442068
+
+ density-coulomb potential int -844.4026101127
+
+ density-effective potential i -898.3127842154
+
+ charge density-ex.-corr.energ -41.7445141061
+
+ FORCES: EQUATION A3 FOR ATOM TYPE 1
+ FX_A3= -0.013532 0.000000 FY_A3= -0.008921 0.000000 FZ_A3= -0.004206 0.000000
+ FORCES: EQUATION A3 FOR ATOM TYPE 2
+ FX_A3= 0.013532 0.000000 FY_A3= 0.008921 0.000000 FZ_A3= 0.004206 0.000000
+
+ el.-nucl. inter. diff. m.t. 342.2718666285
+
+ Madelung term for atom type: -6.6358159857
+
+ el.-nucl. inter. diff. m.t. 342.2718665508
+
+ Madelung term for atom type: -6.6358160151
+
+
+ ----> total energy= -580.0715443340 htr
+
+ ***** TOTAL FORCES ON ATOMS *****
+
+ TOTAL FORCE FOR ATOM TYPE= 1 X= 1.292 Y= 1.292 Z= 1.292
+ FX_TOT=-0.013532 FY_TOT=-0.008921 FZ_TOT=-0.004206
+ TOTAL FORCE FOR ATOM TYPE= 2 X= -1.369 Y= -1.344 Z= -1.318
+ FX_TOT= 0.013532 FY_TOT= 0.008921 FZ_TOT= 0.004206
+eps_force= 0.00001max= 0.00000
+
+
+ ---->(tkb*entropy) TS= 0.0000001998 htr
+
+
+ ----> free energy= -580.0715445337 htr
+
+
+ extrapolation for T->0
+ ----> total electron energy= -580.0715444338 htr
+ wrtdop title:alpha Si ordered*
+ wrtdop title:alpha Si ordered*
+ <vi|w|Fm> for it 2 0.000000
+ <vi|w|Fm> for it 3 0.000001
+ <vi|w|Fm> for it 4 0.000000
+ <vi|w|Fm> for it 5 0.000002
+ <vi|w|Fm> for it 6 -0.000006
+ <vi|w|Fm> for it 7 0.000004
+ <vi|w|Fm> for it 8 -0.000075
+ <vi|w|Fm> for it 9 -0.000006
+ <vi|w|Fm> for it10 0.002415
+ <vi|w|Fm> for it11 -0.009547
+ <vi|w|Fm> for it12 -0.013134
+ <vi|w|Fm> for it13 0.001923
+ <vi|w|Fm> for it14 -0.022208
+ <vi|w|Fm> for it15 0.140871
+ <vi|w|Fm> for it16 -0.042742
+ <vi|w|Fm> for it17 9.358893
+
+----> distance of charge densities for spin 1 it= 18: 0.000000 me/bohr**3
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+ ******* it= 18 is completed********
+
+
+
+ it= 19
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+ p o t e n t i a l g e n e r a t o r
+
+
+ multipole moments for atom type= 1
+
+ l m original plane wave
+ 0 0 -0.52203E+00 0.00000E+00 0.77848E+00 -0.20414E-14
+ 1 0 0.16734E-02 0.00000E+00 0.14127E-02 -0.13161E-14
+ 1 1 -0.49363E-02 0.31538E-02 -0.40563E-02 0.25988E-02
+ 1 -1 0.49363E-02 0.31538E-02 0.40563E-02 0.25988E-02
+ 1 1 -0.49363E-02 0.31538E-02 -0.40563E-02 0.25988E-02
+ 1 -1 0.49363E-02 0.31538E-02 0.40563E-02 0.25988E-02
+ 2 0 0.52203E-03 0.00000E+00 0.49875E-03 0.86126E-18
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29032E-03 0.58685E-02 -0.27746E-03 0.56344E-02
+ 2 -2 -0.29032E-03 -0.58685E-02 -0.27746E-03 -0.56344E-02
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29032E-03 0.58685E-02 -0.27746E-03 0.56344E-02
+ 2 -2 -0.29032E-03 -0.58685E-02 -0.27746E-03 -0.56344E-02
+ 3 0 -0.84953E-02 0.00000E+00 -0.82483E-02 -0.13860E-14
+ 3 1 -0.10736E-01 0.72030E-02 -0.10356E-01 0.69547E-02
+ 3 -1 0.10736E-01 0.72030E-02 0.10356E-01 0.69547E-02
+ 3 2 -0.55444E-05 0.46967E+00 -0.47340E-05 0.46256E+00
+ 3 -2 -0.55444E-05 -0.46967E+00 -0.47340E-05 -0.46256E+00
+ 3 3 0.13842E-01 0.92682E-02 0.13355E-01 0.89520E-02
+ 3 -3 -0.13842E-01 0.92682E-02 -0.13355E-01 0.89520E-02
+ 3 1 -0.10736E-01 0.72030E-02 -0.10356E-01 0.69547E-02
+ 3 -1 0.10736E-01 0.72030E-02 0.10356E-01 0.69547E-02
+ 3 2 -0.55444E-05 0.46967E+00 -0.47340E-05 0.46256E+00
+ 3 -2 -0.55444E-05 -0.46967E+00 -0.47340E-05 -0.46256E+00
+ 3 3 0.13842E-01 0.92682E-02 0.13355E-01 0.89520E-02
+ 3 -3 -0.13842E-01 0.92682E-02 -0.13355E-01 0.89520E-02
+ 4 0 -0.27309E+00 0.00000E+00 -0.26912E+00 0.10226E-14
+ 4 1 0.34670E-03 -0.37978E-03 0.41295E-03 -0.48739E-03
+ 4 -1 -0.34670E-03 -0.37978E-03 -0.41295E-03 -0.48739E-03
+ 4 2 -0.31491E-03 -0.10924E-02 -0.30581E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10924E-02 -0.30581E-03 0.11522E-02
+ 4 3 0.83823E-03 0.95989E-03 0.10181E-02 0.12472E-02
+ 4 -3 -0.83823E-03 0.95989E-03 -0.10181E-02 0.12472E-02
+ 4 4 -0.16268E+00 -0.84935E-05 -0.16032E+00 -0.79850E-05
+ 4 -4 -0.16268E+00 0.84935E-05 -0.16032E+00 0.79850E-05
+ 4 1 0.34670E-03 -0.37978E-03 0.41295E-03 -0.48739E-03
+ 4 -1 -0.34670E-03 -0.37978E-03 -0.41295E-03 -0.48739E-03
+ 4 2 -0.31491E-03 -0.10924E-02 -0.30581E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10924E-02 -0.30581E-03 0.11522E-02
+ 4 3 0.83823E-03 0.95989E-03 0.10181E-02 0.12472E-02
+ 4 -3 -0.83823E-03 0.95989E-03 -0.10181E-02 0.12472E-02
+ 4 4 -0.16268E+00 -0.84935E-05 -0.16032E+00 -0.79850E-05
+ 4 -4 -0.16268E+00 0.84935E-05 -0.16032E+00 0.79850E-05
+ 5 0 0.53228E-02 0.00000E+00 0.52640E-02 -0.56637E-15
+ 5 1 0.43744E-02 -0.27155E-02 0.42149E-02 -0.26121E-02
+ 5 -1 -0.43744E-02 -0.27155E-02 -0.42149E-02 -0.26121E-02
+ 5 2 0.77404E-05 0.61510E-03 0.76072E-05 0.60126E-03
+ 5 -2 0.77404E-05 -0.61510E-03 0.76072E-05 -0.60126E-03
+ 5 3 0.17820E-01 0.11793E-01 0.17488E-01 0.11572E-01
+ 5 -3 -0.17820E-01 0.11793E-01 -0.17488E-01 0.11572E-01
+ 5 4 -0.46735E-02 -0.48302E-03 -0.45591E-02 -0.47202E-03
+ 5 -4 -0.46735E-02 0.48302E-03 -0.45591E-02 0.47202E-03
+ 5 5 -0.37256E-02 0.26169E-02 -0.37317E-02 0.26183E-02
+ 5 -5 0.37256E-02 0.26169E-02 0.37317E-02 0.26183E-02
+ 5 1 0.43744E-02 -0.27155E-02 0.42149E-02 -0.26121E-02
+ 5 -1 -0.43744E-02 -0.27155E-02 -0.42149E-02 -0.26121E-02
+ 5 2 0.77404E-05 0.61510E-03 0.76072E-05 0.60126E-03
+ 5 -2 0.77404E-05 -0.61510E-03 0.76072E-05 -0.60126E-03
+ 5 3 0.17820E-01 0.11793E-01 0.17488E-01 0.11572E-01
+ 5 -3 -0.17820E-01 0.11793E-01 -0.17488E-01 0.11572E-01
+ 5 4 -0.46735E-02 -0.48302E-03 -0.45591E-02 -0.47202E-03
+ 5 -4 -0.46735E-02 0.48302E-03 -0.45591E-02 0.47202E-03
+ 5 5 -0.37256E-02 0.26169E-02 -0.37317E-02 0.26183E-02
+ 5 -5 0.37256E-02 0.26169E-02 0.37317E-02 0.26183E-02
+ 6 0 0.10281E+00 0.00000E+00 0.10175E+00 0.11922E-14
+ 6 1 -0.64039E-02 0.97175E-02 -0.63488E-02 0.96355E-02
+ 6 -1 0.64039E-02 0.97175E-02 0.63488E-02 0.96355E-02
+ 6 2 0.11842E-03 -0.60791E-02 0.11734E-03 -0.60171E-02
+ 6 -2 0.11842E-03 0.60791E-02 0.11734E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62277E-02 -0.42488E-02 -0.61690E-02
+ 6 -3 0.42897E-02 -0.62277E-02 0.42488E-02 -0.61690E-02
+ 6 4 -0.19311E+00 -0.54792E-05 -0.19113E+00 -0.55819E-05
+ 6 -4 -0.19311E+00 0.54792E-05 -0.19113E+00 0.55819E-05
+ 6 5 -0.97093E-02 0.14433E-01 -0.96202E-02 0.14304E-01
+ 6 -5 0.97093E-02 0.14433E-01 0.96202E-02 0.14304E-01
+ 6 6 0.17606E-03 -0.20776E-02 0.17447E-03 -0.20575E-02
+ 6 -6 0.17606E-03 0.20776E-02 0.17447E-03 0.20575E-02
+ 6 1 -0.64039E-02 0.97175E-02 -0.63488E-02 0.96355E-02
+ 6 -1 0.64039E-02 0.97175E-02 0.63488E-02 0.96355E-02
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+ 8 6 0.32656E-03 -0.14342E-02 0.33088E-03 -0.14899E-02
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+ 8 -5 0.56801E-02 0.85186E-02 0.61404E-02 0.92034E-02
+ 8 6 0.32656E-03 -0.14342E-02 0.33088E-03 -0.14899E-02
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+ 8 7 -0.33965E-02 -0.50344E-02 -0.38739E-02 -0.57563E-02
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+ 8 8 0.29792E-01 -0.13932E-05 0.32206E-01 -0.21262E-05
+ 8 -8 0.29792E-01 0.13932E-05 0.32206E-01 0.21262E-05
+
+ multipole moments for atom type= 2
+
+ l m original plane wave
+ 0 0 -0.52203E+00 0.00000E+00 0.77848E+00 -0.84139E-15
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+ 1 -1 -0.49363E-02 -0.31538E-02 -0.40563E-02 -0.25988E-02
+ 1 1 0.49363E-02 -0.31538E-02 0.40563E-02 -0.25988E-02
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+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29035E-03 0.58685E-02 -0.27749E-03 0.56344E-02
+ 2 -2 -0.29035E-03 -0.58685E-02 -0.27749E-03 -0.56344E-02
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+ 4 -3 -0.83822E-03 0.96040E-03 -0.10181E-02 0.12477E-02
+ 4 4 -0.16268E+00 -0.85624E-05 -0.16032E+00 -0.80561E-05
+ 4 -4 -0.16268E+00 0.85624E-05 -0.16032E+00 0.80561E-05
+ 4 1 0.34671E-03 -0.37970E-03 0.41296E-03 -0.48733E-03
+ 4 -1 -0.34671E-03 -0.37970E-03 -0.41296E-03 -0.48733E-03
+ 4 2 -0.31491E-03 -0.10925E-02 -0.30580E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10925E-02 -0.30580E-03 0.11522E-02
+ 4 3 0.83822E-03 0.96040E-03 0.10181E-02 0.12477E-02
+ 4 -3 -0.83822E-03 0.96040E-03 -0.10181E-02 0.12477E-02
+ 4 4 -0.16268E+00 -0.85624E-05 -0.16032E+00 -0.80561E-05
+ 4 -4 -0.16268E+00 0.85624E-05 -0.16032E+00 0.80561E-05
+ 5 0 -0.53229E-02 0.00000E+00 -0.52640E-02 -0.21543E-14
+ 5 1 -0.43744E-02 0.27155E-02 -0.42150E-02 0.26121E-02
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+ 5 2 -0.77890E-05 -0.61502E-03 -0.76563E-05 -0.60117E-03
+ 5 -2 -0.77890E-05 0.61502E-03 -0.76563E-05 0.60117E-03
+ 5 3 -0.17820E-01 -0.11793E-01 -0.17488E-01 -0.11572E-01
+ 5 -3 0.17820E-01 -0.11793E-01 0.17488E-01 -0.11572E-01
+ 5 4 0.46737E-02 0.48354E-03 0.45594E-02 0.47257E-03
+ 5 -4 0.46737E-02 -0.48354E-03 0.45594E-02 -0.47257E-03
+ 5 5 0.37237E-02 -0.26169E-02 0.37297E-02 -0.26183E-02
+ 5 -5 -0.37237E-02 -0.26169E-02 -0.37297E-02 -0.26183E-02
+ 5 1 -0.43744E-02 0.27155E-02 -0.42150E-02 0.26121E-02
+ 5 -1 0.43744E-02 0.27155E-02 0.42150E-02 0.26121E-02
+ 5 2 -0.77890E-05 -0.61502E-03 -0.76563E-05 -0.60117E-03
+ 5 -2 -0.77890E-05 0.61502E-03 -0.76563E-05 0.60117E-03
+ 5 3 -0.17820E-01 -0.11793E-01 -0.17488E-01 -0.11572E-01
+ 5 -3 0.17820E-01 -0.11793E-01 0.17488E-01 -0.11572E-01
+ 5 4 0.46737E-02 0.48354E-03 0.45594E-02 0.47257E-03
+ 5 -4 0.46737E-02 -0.48354E-03 0.45594E-02 -0.47257E-03
+ 5 5 0.37237E-02 -0.26169E-02 0.37297E-02 -0.26183E-02
+ 5 -5 -0.37237E-02 -0.26169E-02 -0.37297E-02 -0.26183E-02
+ 6 0 0.10281E+00 0.00000E+00 0.10175E+00 0.23492E-14
+ 6 1 -0.64039E-02 0.97176E-02 -0.63488E-02 0.96356E-02
+ 6 -1 0.64039E-02 0.97176E-02 0.63488E-02 0.96356E-02
+ 6 2 0.11860E-03 -0.60791E-02 0.11752E-03 -0.60171E-02
+ 6 -2 0.11860E-03 0.60791E-02 0.11752E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62284E-02 -0.42489E-02 -0.61697E-02
+ 6 -3 0.42897E-02 -0.62284E-02 0.42489E-02 -0.61697E-02
+ 6 4 -0.19311E+00 -0.55885E-05 -0.19113E+00 -0.56943E-05
+ 6 -4 -0.19311E+00 0.55885E-05 -0.19113E+00 0.56943E-05
+ 6 5 -0.97095E-02 0.14433E-01 -0.96204E-02 0.14304E-01
+ 6 -5 0.97095E-02 0.14433E-01 0.96204E-02 0.14304E-01
+ 6 6 0.17553E-03 -0.20772E-02 0.17391E-03 -0.20571E-02
+ 6 -6 0.17553E-03 0.20772E-02 0.17391E-03 0.20571E-02
+ 6 1 -0.64039E-02 0.97176E-02 -0.63488E-02 0.96356E-02
+ 6 -1 0.64039E-02 0.97176E-02 0.63488E-02 0.96356E-02
+ 6 2 0.11860E-03 -0.60791E-02 0.11752E-03 -0.60171E-02
+ 6 -2 0.11860E-03 0.60791E-02 0.11752E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62284E-02 -0.42489E-02 -0.61697E-02
+ 6 -3 0.42897E-02 -0.62284E-02 0.42489E-02 -0.61697E-02
+ 6 4 -0.19311E+00 -0.55885E-05 -0.19113E+00 -0.56943E-05
+ 6 -4 -0.19311E+00 0.55885E-05 -0.19113E+00 0.56943E-05
+ 6 5 -0.97095E-02 0.14433E-01 -0.96204E-02 0.14304E-01
+ 6 -5 0.97095E-02 0.14433E-01 0.96204E-02 0.14304E-01
+ 6 6 0.17553E-03 -0.20772E-02 0.17391E-03 -0.20571E-02
+ 6 -6 0.17553E-03 0.20772E-02 0.17391E-03 0.20571E-02
+ 7 0 -0.24634E-02 0.00000E+00 -0.24470E-02 -0.11682E-15
+ 7 1 -0.51588E-02 0.35464E-02 -0.51448E-02 0.35370E-02
+ 7 -1 0.51588E-02 0.35464E-02 0.51448E-02 0.35370E-02
+ 7 2 -0.24077E-05 0.12873E+00 -0.23975E-05 0.12878E+00
+ 7 -2 -0.24077E-05 -0.12873E+00 -0.23975E-05 -0.12878E+00
+ 7 3 0.12555E-02 0.85878E-03 0.12398E-02 0.84840E-03
+ 7 -3 -0.12555E-02 0.85878E-03 -0.12398E-02 0.84840E-03
+ 7 4 -0.24427E-02 0.36109E-03 -0.24432E-02 0.36198E-03
+ 7 -4 -0.24427E-02 -0.36109E-03 -0.24432E-02 -0.36198E-03
+ 7 5 0.27233E-02 -0.18617E-02 0.27423E-02 -0.18744E-02
+ 7 -5 -0.27233E-02 -0.18617E-02 -0.27423E-02 -0.18744E-02
+ 7 6 -0.43803E-05 0.11780E+00 -0.43125E-05 0.11784E+00
+ 7 -6 -0.43803E-05 -0.11780E+00 -0.43125E-05 -0.11784E+00
+ 7 7 0.47002E-02 0.32245E-02 0.46773E-02 0.32093E-02
+ 7 -7 -0.47002E-02 0.32245E-02 -0.46773E-02 0.32093E-02
+ 7 1 -0.51588E-02 0.35464E-02 -0.51448E-02 0.35370E-02
+ 7 -1 0.51588E-02 0.35464E-02 0.51448E-02 0.35370E-02
+ 7 2 -0.24077E-05 0.12873E+00 -0.23975E-05 0.12878E+00
+ 7 -2 -0.24077E-05 -0.12873E+00 -0.23975E-05 -0.12878E+00
+ 7 3 0.12555E-02 0.85878E-03 0.12398E-02 0.84840E-03
+ 7 -3 -0.12555E-02 0.85878E-03 -0.12398E-02 0.84840E-03
+ 7 4 -0.24427E-02 0.36109E-03 -0.24432E-02 0.36198E-03
+ 7 -4 -0.24427E-02 -0.36109E-03 -0.24432E-02 -0.36198E-03
+ 7 5 0.27233E-02 -0.18617E-02 0.27423E-02 -0.18744E-02
+ 7 -5 -0.27233E-02 -0.18617E-02 -0.27423E-02 -0.18744E-02
+ 7 6 -0.43803E-05 0.11780E+00 -0.43125E-05 0.11784E+00
+ 7 -6 -0.43803E-05 -0.11780E+00 -0.43125E-05 -0.11784E+00
+ 7 7 0.47002E-02 0.32245E-02 0.46773E-02 0.32093E-02
+ 7 -7 -0.47002E-02 0.32245E-02 -0.46773E-02 0.32093E-02
+ 8 0 0.52642E-01 0.00000E+00 0.56887E-01 -0.10149E-13
+ 8 1 0.59091E-03 -0.93639E-03 0.52884E-03 -0.83566E-03
+ 8 -1 -0.59091E-03 -0.93639E-03 -0.52884E-03 -0.83566E-03
+ 8 2 0.10447E-03 0.31325E-02 0.11473E-03 0.34716E-02
+ 8 -2 0.10447E-03 -0.31325E-02 0.11473E-03 -0.34716E-02
+ 8 3 -0.88123E-03 -0.12358E-02 -0.11223E-02 -0.16031E-02
+ 8 -3 0.88123E-03 -0.12358E-02 0.11223E-02 -0.16031E-02
+ 8 4 0.19352E-01 0.87883E-05 0.20944E-01 0.88496E-05
+ 8 -4 0.19352E-01 -0.87883E-05 0.20944E-01 -0.88496E-05
+ 8 5 -0.56801E-02 0.85179E-02 -0.61404E-02 0.92027E-02
+ 8 -5 0.56801E-02 0.85179E-02 0.61404E-02 0.92027E-02
+ 8 6 0.32691E-03 -0.14344E-02 0.33123E-03 -0.14900E-02
+ 8 -6 0.32691E-03 0.14344E-02 0.33123E-03 0.14900E-02
+ 8 7 -0.33965E-02 -0.50330E-02 -0.38739E-02 -0.57549E-02
+ 8 -7 0.33965E-02 -0.50330E-02 0.38739E-02 -0.57549E-02
+ 8 8 0.29792E-01 -0.14592E-05 0.32206E-01 -0.21945E-05
+ 8 -8 0.29792E-01 0.14592E-05 0.32206E-01 0.21945E-05
+ 8 1 0.59091E-03 -0.93639E-03 0.52884E-03 -0.83566E-03
+ 8 -1 -0.59091E-03 -0.93639E-03 -0.52884E-03 -0.83566E-03
+ 8 2 0.10447E-03 0.31325E-02 0.11473E-03 0.34716E-02
+ 8 -2 0.10447E-03 -0.31325E-02 0.11473E-03 -0.34716E-02
+ 8 3 -0.88123E-03 -0.12358E-02 -0.11223E-02 -0.16031E-02
+ 8 -3 0.88123E-03 -0.12358E-02 0.11223E-02 -0.16031E-02
+ 8 4 0.19352E-01 0.87883E-05 0.20944E-01 0.88496E-05
+ 8 -4 0.19352E-01 -0.87883E-05 0.20944E-01 -0.88496E-05
+ 8 5 -0.56801E-02 0.85179E-02 -0.61404E-02 0.92027E-02
+ 8 -5 0.56801E-02 0.85179E-02 0.61404E-02 0.92027E-02
+ 8 6 0.32691E-03 -0.14344E-02 0.33123E-03 -0.14900E-02
+ 8 -6 0.32691E-03 0.14344E-02 0.33123E-03 0.14900E-02
+ 8 7 -0.33965E-02 -0.50330E-02 -0.38739E-02 -0.57549E-02
+ 8 -7 0.33965E-02 -0.50330E-02 0.38739E-02 -0.57549E-02
+ 8 8 0.29792E-01 -0.14592E-05 0.32206E-01 -0.21945E-05
+ 8 -8 0.29792E-01 0.14592E-05 0.32206E-01 0.21945E-05
+
+ integral of pseudo charge density inside the slab= 0.000000 0.000000
+
+ coulomb potential in the interstitial region:
+
+ density-coulomb potential integrals
+
+
+ interstitial : 0.7807211044
+
+ muffin tin spheres : -845.1833312222
+
+ total density-coulomb potenti -844.4026101178
+ wrtdop title:alpha Si ordered*
+
+ interstitial potential average (vbar) = -0.027906
+
+ 999idsprs in starting of nmtxad= 0
+
+ density-effective potential integrals for spin 1
+
+
+ interstitial : -0.4749448195
+
+ muffin tin spheres : -897.8378394000
+
+ total density-effective poten -898.3127842195
+
+ charge density-energy density integrals
+
+
+ interstitial : -0.9795633338
+
+ muffin tin spheres : -40.7649507717
+
+ total charge density-energy d -41.7445141056
+ vgen: pottot deleted
+ wrtdop title:alpha Si ordered*
+ IT= 19 ISEC1= 99 standard diagonalization
+ Atom 1 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 1 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 1 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 1 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+ Atom 2 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 2 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 2 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 2 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+
+
+ wavefunction parameters for atom type 1:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13409 4.7800588E-01 -2.4465366E-01 2 -3.1232929E-01 -7.4530269E-01 2 1.0766710E-01 4.3267158E-01
+ 1 0.04999 -5.5348712E-01 9.9418243E-02 1 2.6599578E-01 7.3396795E-01 2 7.9521943E-02 4.3268664E-01
+ 2 0.24387 6.4439219E-01 1.6344256E-01 0 -2.3289853E-01 -7.3053287E-01 1 6.5178938E-02 4.3268414E-01
+ 3 0.41164 8.3800007E-01 7.5544845E-01 0 -1.2158489E-01 -6.2593055E-01 1 1.3122242E-02 4.3267873E-01
+ 4 0.41164 9.7736354E-01 1.4626809E+00 0 -8.2132586E-02 -5.6560526E-01 1 4.9166923E-03 4.3266820E-01
+ 5 0.41164 1.0889890E+00 2.2153832E+00 0 -6.1660944E-02 -5.2273998E-01 1 2.3795468E-03 4.3265549E-01
+ 6 0.41164 1.1859741E+00 3.0206232E+00 0 -4.8925249E-02 -4.8940792E-01 1 1.3189789E-03 4.3264038E-01
+ 7 0.41164 1.2734321E+00 3.8786657E+00 0 -4.0219931E-02 -4.6223314E-01 1 7.9808738E-04 4.3262283E-01
+ 8 0.41164 1.3539864E+00 4.7881050E+00 0 -3.3904804E-02 -4.3940067E-01 1 5.1413446E-04 4.3260278E-01
+
+
+ wavefunction parameters for atom type 2:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13409 4.7800588E-01 -2.4465367E-01 2 -3.1232930E-01 -7.4530269E-01 2 1.0766710E-01 4.3267158E-01
+ 1 0.04999 -5.5348712E-01 9.9418253E-02 1 2.6599578E-01 7.3396795E-01 2 7.9521945E-02 4.3268664E-01
+ 2 0.24387 6.4439219E-01 1.6344255E-01 0 -2.3289853E-01 -7.3053287E-01 1 6.5178940E-02 4.3268414E-01
+ 3 0.41164 8.3800006E-01 7.5544844E-01 0 -1.2158489E-01 -6.2593055E-01 1 1.3122243E-02 4.3267873E-01
+ 4 0.41164 9.7736354E-01 1.4626809E+00 0 -8.2132587E-02 -5.6560526E-01 1 4.9166924E-03 4.3266820E-01
+ 5 0.41164 1.0889890E+00 2.2153832E+00 0 -6.1660944E-02 -5.2273998E-01 1 2.3795468E-03 4.3265549E-01
+ 6 0.41164 1.1859741E+00 3.0206232E+00 0 -4.8925250E-02 -4.8940792E-01 1 1.3189789E-03 4.3264038E-01
+ 7 0.41164 1.2734321E+00 3.8786657E+00 0 -4.0219931E-02 -4.6223314E-01 1 7.9808738E-04 4.3262283E-01
+ 8 0.41164 1.3539864E+00 4.7881050E+00 0 -3.3904804E-02 -4.3940067E-01 1 5.1413446E-04 4.3260278E-01
+
+
+ k=( 0.444444 0.444444 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153280 -0.031293 0.159306 0.163882 0.258587
+ 0.324574 0.329870 0.487745
+
+
+ k=( 0.333333 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155807 -0.016636 0.134401 0.147133 0.282764
+ 0.327031 0.355424 0.456842
+
+
+ k=( 0.222222 0.444444 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149604 -0.001541 0.095572 0.126844 0.263607
+ 0.363102 0.395648 0.410692
+
+
+ k=( 0.111111 0.444444 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133882 -0.013596 0.094256 0.110453 0.240047
+ 0.284585 0.479228 0.481202
+
+
+ k=( 0.000000 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109044 -0.046474 0.102274 0.107596 0.228001
+ 0.244450 0.544473 0.545265
+
+
+ k=( -0.111111 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085594 -0.069896 0.085730 0.103582 0.233510
+ 0.270559 0.542643 0.551618
+
+
+ k=( 0.222222 0.555556 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107770 -0.042866 0.061525 0.114177 0.246329
+ 0.342994 0.468496 0.471697
+
+
+ k=( 0.333333 0.555556 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128235 -0.032822 0.076669 0.132190 0.268738
+ 0.386840 0.397743 0.434831
+
+
+ k=( 0.555556 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143573 -0.035778 0.125162 0.151858 0.282834
+ 0.327785 0.346526 0.501226
+
+
+ k=( 0.444444 0.333333 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155848 -0.016444 0.132471 0.148931 0.283239
+ 0.328016 0.353720 0.455743
+
+
+ k=( 0.333333 0.333333 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165140 -0.000120 0.121288 0.166961 0.290187
+ 0.336918 0.339240 0.476509
+
+
+ k=( 0.222222 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164629 0.017667 0.096393 0.146835 0.304000
+ 0.336244 0.384323 0.403148
+
+
+ k=( 0.111111 0.333333 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153777 0.012629 0.094953 0.119002 0.273270
+ 0.310800 0.402721 0.466475
+
+
+ k=( 0.000000 0.333333 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132897 -0.016358 0.090604 0.115990 0.245257
+ 0.279235 0.479960 0.483708
+
+
+ k=( -0.111111 0.333333 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104154 -0.048509 0.083709 0.094294 0.265639
+ 0.279963 0.470633 0.535967
+
+
+ k=( -0.222222 0.333333 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.090022 -0.059316 0.061330 0.092609 0.277041
+ 0.343700 0.449012 0.458083
+
+
+ k=( 0.666667 0.333333 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114369 -0.035890 0.057317 0.109589 0.294950
+ 0.369553 0.431858 0.447727
+
+
+ k=( 0.555556 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138135 -0.025713 0.090673 0.132751 0.308919
+ 0.319094 0.402803 0.446686
+
+
+ k=( 0.444444 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149664 -0.001050 0.093756 0.128137 0.264890
+ 0.361787 0.395654 0.409422
+
+
+ k=( 0.333333 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164637 0.017879 0.095589 0.147519 0.304347
+ 0.337081 0.383680 0.401195
+
+
+ k=( 0.222222 0.222222 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169430 0.026843 0.085213 0.166317 0.303689
+ 0.364729 0.374785 0.419056
+
+
+ k=( 0.111111 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163615 0.011823 0.100896 0.146666 0.310878
+ 0.335967 0.378024 0.407317
+
+
+ k=( 0.000000 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147500 -0.009116 0.094899 0.132985 0.270626
+ 0.356049 0.397572 0.412258
+
+
+ k=( -0.111111 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122437 -0.030788 0.069179 0.113230 0.291024
+ 0.346659 0.390282 0.479096
+
+
+ k=( -0.222222 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093423 -0.055017 0.059246 0.085568 0.343711
+ 0.355316 0.374634 0.436209
+
+
+ k=( 0.666667 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097547 -0.048784 0.061523 0.080911 0.346072
+ 0.350041 0.373358 0.440554
+
+
+ k=( 0.555556 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125937 -0.022156 0.070718 0.105886 0.286354
+ 0.351668 0.385263 0.480628
+
+
+ k=( 0.444444 0.111111 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133913 -0.013404 0.092962 0.111508 0.241158
+ 0.283572 0.478323 0.480871
+
+
+ k=( 0.333333 0.111111 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153753 0.012445 0.095195 0.118980 0.273444
+ 0.310524 0.402767 0.466291
+
+
+ k=( 0.222222 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163587 0.011512 0.101809 0.146042 0.310476
+ 0.335206 0.378640 0.409064
+
+
+ k=( 0.111111 0.111111 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163011 -0.008656 0.128772 0.164607 0.292702
+ 0.338562 0.348910 0.472761
+
+
+ k=( 0.000000 0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152470 -0.026481 0.133392 0.154507 0.287827
+ 0.333143 0.355790 0.449996
+
+
+ k=( -0.111111 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133329 -0.037373 0.089779 0.141346 0.310583
+ 0.328710 0.400404 0.440718
+
+
+ k=( -0.222222 0.111111 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108135 -0.047597 0.056391 0.116496 0.300711
+ 0.373507 0.424562 0.444467
+
+
+ k=( 0.666667 0.111111 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083651 -0.066855 0.057418 0.097685 0.282997
+ 0.337841 0.447238 0.458981
+
+
+ k=( 0.555556 0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105951 -0.045297 0.084656 0.091510 0.267532
+ 0.278610 0.465143 0.535450
+
+
+ k=( 0.444444 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108899 -0.046773 0.103235 0.106873 0.228438
+ 0.243916 0.544599 0.545104
+
+
+ k=( 0.333333 0.000000 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132760 -0.016957 0.092067 0.115205 0.244238
+ 0.279979 0.479889 0.485021
+
+
+ k=( 0.222222 0.000000 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147393 -0.009745 0.096561 0.132041 0.269259
+ 0.357131 0.397360 0.413956
+
+
+ k=( 0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152410 -0.026706 0.134675 0.153442 0.287354
+ 0.331573 0.358003 0.451120
+
+
+ k=( 0.000000 0.000000 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148642 -0.042575 0.160062 0.169132 0.262150
+ 0.326410 0.337164 0.491927
+
+
+ k=( -0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137974 -0.048174 0.125660 0.158291 0.287067
+ 0.332373 0.348737 0.505690
+
+
+ k=( 0.222222 0.000000 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122505 -0.045135 0.077910 0.137676 0.274764
+ 0.388984 0.399608 0.428465
+
+
+ k=( 0.333333 0.000000 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102677 -0.051272 0.059867 0.119117 0.252256
+ 0.337270 0.468608 0.474212
+
+
+ k=( 0.555556 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.078474 -0.077363 0.081258 0.108248 0.239502
+ 0.264779 0.538562 0.551413
+
+
+ k=( 0.444444 -0.111111 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084109 -0.071571 0.084954 0.104556 0.234726
+ 0.269327 0.541743 0.551730
+
+
+ k=( 0.333333 -0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103600 -0.049506 0.084206 0.094377 0.265845
+ 0.279578 0.471764 0.536105
+
+
+ k=( 0.222222 -0.111111 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122129 -0.031676 0.069958 0.113224 0.289558
+ 0.347963 0.391349 0.479274
+
+
+ k=( 0.111111 -0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133163 -0.037753 0.089737 0.141735 0.309839
+ 0.329372 0.400208 0.441880
+
+
+ k=( 0.000000 -0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137915 -0.048240 0.124477 0.159654 0.287522
+ 0.333934 0.346263 0.505543
+
+
+ k=( 0.111111 0.111111 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138153 -0.047979 0.130465 0.152824 0.285868
+ 0.330286 0.353447 0.506323
+
+
+ k=( 0.222222 0.111111 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133849 -0.036787 0.095366 0.134739 0.313951
+ 0.321067 0.407414 0.441289
+
+
+ k=( 0.333333 0.111111 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123242 -0.029372 0.072701 0.108563 0.290730
+ 0.347842 0.386361 0.483788
+
+
+ k=( 0.444444 0.111111 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105166 -0.046751 0.084807 0.092220 0.266954
+ 0.278934 0.467494 0.535857
+
+
+ k=( 0.555556 0.222222 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107504 -0.043139 0.060397 0.115273 0.247610
+ 0.341744 0.466893 0.471877
+
+
+ k=( 0.333333 -0.222222 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088828 -0.060830 0.060608 0.093662 0.278259
+ 0.342445 0.448234 0.458743
+
+
+ k=( 0.222222 -0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092355 -0.056556 0.059054 0.086289 0.344310
+ 0.355083 0.375080 0.435353
+
+
+ k=( 0.111111 -0.222222 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107761 -0.048133 0.055891 0.117151 0.302189
+ 0.371762 0.424121 0.444565
+
+
+ k=( 0.000000 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122418 -0.045102 0.076694 0.138745 0.276222
+ 0.388455 0.397627 0.428199
+
+
+ k=( 0.111111 0.222222 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133844 -0.036652 0.093967 0.136107 0.313706
+ 0.322507 0.405715 0.440282
+
+
+ k=( 0.222222 0.222222 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139156 -0.021638 0.074186 0.147350 0.284874
+ 0.388294 0.391059 0.464109
+
+
+ k=( 0.333333 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136452 -0.012567 0.062918 0.127526 0.315591
+ 0.353309 0.384294 0.457796
+
+
+ k=( 0.444444 0.222222 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125404 -0.023438 0.069405 0.108331 0.285807
+ 0.351643 0.387931 0.477879
+
+
+ k=( 0.555556 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128116 -0.032855 0.075274 0.133560 0.270061
+ 0.385933 0.396245 0.434509
+
+
+ k=( 0.333333 0.666667 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114055 -0.036412 0.056700 0.110434 0.296334
+ 0.367917 0.431056 0.448197
+
+
+ k=( 0.222222 0.666667 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096830 -0.049910 0.060978 0.081911 0.344986
+ 0.351752 0.373606 0.439645
+
+
+ k=( 0.111111 0.666667 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082090 -0.068550 0.056669 0.098526 0.284299
+ 0.336622 0.447320 0.458708
+
+
+ k=( 0.000000 0.333333 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102599 -0.051145 0.058677 0.119961 0.253650
+ 0.336088 0.467520 0.473761
+
+
+ k=( 0.111111 0.333333 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123269 -0.029057 0.071175 0.109777 0.291967
+ 0.346539 0.386542 0.482353
+
+
+ k=( 0.222222 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136471 -0.012477 0.062848 0.127497 0.315710
+ 0.352931 0.384607 0.458046
+
+
+ k=( 0.333333 0.333333 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141151 -0.014450 0.068537 0.148211 0.285077
+ 0.382633 0.384140 0.470155
+
+
+ k=( 0.444444 0.333333 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137818 -0.026205 0.087742 0.136429 0.306868
+ 0.323337 0.398963 0.446858
+
+
+ k=( 0.444444 0.555556 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143519 -0.035838 0.123536 0.153718 0.283274
+ 0.328614 0.344756 0.501150
+
+
+ k=( 0.333333 0.555556 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138010 -0.026039 0.090513 0.133232 0.307766
+ 0.320180 0.402669 0.447782
+
+
+ k=( 0.222222 0.555556 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125739 -0.022825 0.071412 0.105803 0.284926
+ 0.353161 0.386201 0.480745
+
+
+ k=( 0.111111 0.555556 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105703 -0.045728 0.084051 0.092346 0.266685
+ 0.279404 0.466263 0.535482
+
+
+ k=( 0.000000 0.555556 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079463 -0.076274 0.080299 0.108986 0.240824
+ 0.263607 0.537596 0.551238
+
+
+ k=( 0.111111 0.444444 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105311 -0.046454 0.084192 0.092632 0.266418
+ 0.279550 0.467439 0.535665
+
+
+ k=( 0.222222 0.444444 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125473 -0.023463 0.070731 0.107041 0.284672
+ 0.353135 0.387540 0.479334
+
+
+ k=( 0.333333 0.444444 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137851 -0.026285 0.089041 0.135067 0.306831
+ 0.322233 0.400715 0.447878
+
+
+ k=( 0.444444 0.444444 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143466 -0.035899 0.122144 0.155322 0.283736
+ 0.329990 0.342428 0.501109
+
+
+ k=( 0.444444 0.444444 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155892 -0.016240 0.130911 0.150326 0.283726
+ 0.329357 0.351648 0.454679
+
+
+ k=( 0.333333 0.444444 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165242 0.000192 0.122443 0.165163 0.289830
+ 0.335665 0.341500 0.475885
+
+
+ k=( 0.222222 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164788 0.018348 0.097308 0.144991 0.304808
+ 0.334404 0.384424 0.404723
+
+
+ k=( 0.111111 0.444444 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154000 0.013880 0.094611 0.118036 0.273641
+ 0.310805 0.401369 0.466704
+
+
+ k=( 0.000000 0.444444 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133200 -0.015303 0.089611 0.116052 0.245471
+ 0.279251 0.479041 0.482459
+
+
+ k=( -0.111111 0.444444 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104551 -0.047804 0.083595 0.094014 0.265900
+ 0.279803 0.469520 0.535942
+
+
+ k=( -0.222222 0.444444 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.089973 -0.059387 0.061361 0.092607 0.277035
+ 0.343677 0.449398 0.457782
+
+
+ k=( 0.666667 0.444444 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114248 -0.036042 0.056784 0.110244 0.294847
+ 0.370480 0.432309 0.446762
+
+
+ k=( 0.555556 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138107 -0.025617 0.089279 0.134173 0.308806
+ 0.320382 0.400949 0.445762
+
+
+ k=( 0.444444 0.333333 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165343 0.000488 0.123798 0.163160 0.289509
+ 0.335413 0.342741 0.475631
+
+
+ k=( 0.333333 0.333333 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179955 0.017494 0.165430 0.170026 0.265770
+ 0.329473 0.334653 0.490746
+
+
+ k=( 0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184128 0.039434 0.149050 0.150888 0.287487
+ 0.330615 0.364860 0.405025
+
+
+ k=( 0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177346 0.049581 0.122922 0.130338 0.258633
+ 0.324892 0.404632 0.417088
+
+
+ k=( 0.000000 0.333333 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159802 0.022411 0.115980 0.121805 0.233467
+ 0.280593 0.469580 0.469776
+
+
+ k=( -0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133000 -0.016614 0.097150 0.110278 0.239474
+ 0.284374 0.480995 0.485834
+
+
+ k=( -0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105505 -0.047359 0.064120 0.113990 0.246102
+ 0.342963 0.472600 0.473835
+
+
+ k=( 0.666667 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113788 -0.036122 0.048697 0.126521 0.260438
+ 0.422336 0.445171 0.458716
+
+
+ k=( 0.555556 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141791 -0.012877 0.070034 0.145328 0.282338
+ 0.384274 0.386877 0.469621
+
+
+ k=( 0.444444 0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164954 0.019223 0.097526 0.143721 0.306107
+ 0.333273 0.383823 0.404408
+
+
+ k=( 0.333333 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184173 0.039813 0.147100 0.152355 0.287879
+ 0.331819 0.363324 0.403749
+
+
+ k=( 0.222222 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192884 0.061210 0.130109 0.182530 0.301669
+ 0.331814 0.343424 0.428950
+
+
+ k=( 0.111111 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190425 0.068445 0.120694 0.162155 0.293323
+ 0.343531 0.367199 0.388893
+
+
+ k=( 0.000000 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176847 0.045023 0.121117 0.136666 0.261649
+ 0.321076 0.406677 0.419208
+
+
+ k=( -0.111111 0.222222 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153114 0.009247 0.094915 0.122634 0.272164
+ 0.310652 0.406595 0.466407
+
+
+ k=( -0.222222 0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123458 -0.029092 0.073796 0.107952 0.284146
+ 0.353731 0.389930 0.482812
+
+
+ k=( 0.666667 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112090 -0.040960 0.059641 0.110144 0.294606
+ 0.374914 0.427905 0.446673
+
+
+ k=( 0.555556 0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137459 -0.009255 0.062825 0.124924 0.312878
+ 0.354257 0.384567 0.458718
+
+
+ k=( 0.444444 0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154198 0.014942 0.094667 0.116882 0.274210
+ 0.310538 0.400055 0.466812
+
+
+ k=( 0.333333 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177389 0.050157 0.120952 0.131627 0.259417
+ 0.324342 0.404276 0.416168
+
+
+ k=( 0.222222 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190419 0.068308 0.120821 0.162226 0.293366
+ 0.343601 0.366988 0.388700
+
+
+ k=( 0.111111 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192328 0.054805 0.136638 0.180968 0.304775
+ 0.338634 0.343311 0.424773
+
+
+ k=( 0.000000 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183023 0.031759 0.148599 0.157987 0.292631
+ 0.335467 0.365892 0.398123
+
+
+ k=( -0.111111 0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163130 0.010042 0.097844 0.152275 0.307976
+ 0.341568 0.378026 0.402932
+
+
+ k=( -0.222222 0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134954 -0.016978 0.062470 0.131468 0.319248
+ 0.351893 0.384171 0.457563
+
+
+ k=( -0.333333 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110399 -0.043525 0.056505 0.114243 0.301356
+ 0.366967 0.425534 0.447141
+
+
+ k=( 0.555556 0.111111 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124659 -0.025411 0.070247 0.108238 0.291132
+ 0.347244 0.384765 0.481651
+
+
+ k=( 0.444444 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133365 -0.014866 0.090096 0.115324 0.244656
+ 0.280031 0.477997 0.482593
+
+
+ k=( 0.333333 0.000000 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159777 0.022183 0.117037 0.121039 0.233610
+ 0.280342 0.469421 0.469774
+
+
+ k=( 0.222222 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176778 0.044154 0.123013 0.135868 0.261023
+ 0.321240 0.406709 0.420386
+
+
+ k=( 0.111111 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182968 0.031328 0.149454 0.157749 0.292275
+ 0.333798 0.367735 0.399377
+
+
+ k=( 0.000000 0.000000 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178115 0.008604 0.166629 0.175732 0.269637
+ 0.331314 0.341725 0.491544
+
+
+ k=( -0.111111 0.000000 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162683 -0.009542 0.124821 0.170477 0.293524
+ 0.337840 0.346801 0.472836
+
+
+ k=( -0.222222 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138136 -0.023823 0.071682 0.151758 0.288538
+ 0.384208 0.389057 0.464700
+
+
+ k=( -0.333333 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109295 -0.044115 0.046715 0.132230 0.266722
+ 0.415435 0.438916 0.463376
+
+
+ k=( 0.555556 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104479 -0.047959 0.058123 0.119249 0.252409
+ 0.337213 0.465623 0.473207
+
+
+ k=( 0.444444 -0.111111 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104399 -0.048105 0.084091 0.093719 0.266397
+ 0.279225 0.469580 0.536137
+
+
+ k=( 0.333333 -0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132729 -0.017453 0.096829 0.111275 0.240381
+ 0.283324 0.481175 0.486571
+
+
+ k=( 0.222222 -0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152865 0.007938 0.095382 0.123557 0.271986
+ 0.310365 0.407913 0.466322
+
+
+ k=( 0.111111 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162937 0.009100 0.097909 0.153348 0.306887
+ 0.342393 0.378607 0.403296
+
+
+ k=( 0.000000 -0.111111 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162570 -0.009867 0.123863 0.172065 0.293887
+ 0.337997 0.345646 0.473876
+
+
+ k=( -0.111111 -0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152246 -0.027307 0.140467 0.148116 0.286032
+ 0.328672 0.362720 0.454685
+
+
+ k=( -0.222222 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133385 -0.037816 0.094804 0.136256 0.310380
+ 0.324328 0.406609 0.445201
+
+
+ k=( -0.333333 -0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108583 -0.047209 0.058487 0.114140 0.301113
+ 0.370239 0.422497 0.447633
+
+
+ k=( 0.555556 -0.111111 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083395 -0.067170 0.057490 0.097690 0.282977
+ 0.337792 0.448018 0.458424
+
+
+ k=( 0.444444 -0.222222 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088684 -0.061033 0.060688 0.093661 0.278242
+ 0.342388 0.449161 0.458042
+
+
+ k=( 0.333333 -0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104363 -0.049256 0.063857 0.115020 0.247307
+ 0.341734 0.472433 0.474597
+
+
+ k=( 0.222222 -0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122674 -0.030973 0.073576 0.109420 0.285130
+ 0.352538 0.391039 0.482510
+
+
+ k=( 0.111111 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134411 -0.018594 0.062594 0.132594 0.320794
+ 0.351366 0.383891 0.457177
+
+
+ k=( 0.000000 -0.222222 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137785 -0.024605 0.071064 0.152979 0.290016
+ 0.382936 0.388094 0.465350
+
+
+ k=( -0.111111 -0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133214 -0.038061 0.093392 0.137983 0.309634
+ 0.326188 0.404725 0.445343
+
+
+ k=( -0.222222 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122824 -0.045128 0.082077 0.133679 0.271007
+ 0.391012 0.403928 0.430089
+
+
+ k=( 0.333333 0.222222 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109667 -0.045664 0.060485 0.111616 0.297233
+ 0.374787 0.423395 0.448088
+
+
+ k=( 0.444444 0.222222 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095829 -0.051523 0.060923 0.082662 0.346738
+ 0.350135 0.374228 0.438978
+
+
+ k=( 0.444444 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113798 -0.036747 0.055686 0.111721 0.296094
+ 0.369752 0.431889 0.446563
+
+
+ k=( 0.333333 0.666667 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112913 -0.037785 0.048356 0.127706 0.261714
+ 0.420651 0.443800 0.459536
+
+
+ k=( 0.222222 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110824 -0.043344 0.059440 0.111560 0.295810
+ 0.375747 0.426169 0.446189
+
+
+ k=( 0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109068 -0.045931 0.056431 0.115460 0.302661
+ 0.367683 0.424100 0.446359
+
+
+ k=( 0.000000 -0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108326 -0.045730 0.046400 0.133159 0.268135
+ 0.414053 0.437542 0.465294
+
+
+ k=( -0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108125 -0.047793 0.057406 0.115404 0.302548
+ 0.369340 0.422580 0.446584
+
+
+ k=( 0.222222 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109580 -0.045713 0.059889 0.112240 0.297179
+ 0.375650 0.423878 0.446952
+
+
+ k=( 0.333333 0.333333 0.666667): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112016 -0.039462 0.048082 0.128773 0.263092
+ 0.418865 0.442330 0.460886
+
+
+ k=( 0.444444 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113481 -0.037276 0.055159 0.112464 0.297568
+ 0.368012 0.430947 0.447254
+
+
+ k=( 0.444444 0.555556 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137948 -0.025862 0.087824 0.136011 0.307740
+ 0.322522 0.399064 0.445837
+
+
+ k=( 0.333333 0.555556 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141473 -0.013650 0.069227 0.146837 0.283645
+ 0.383206 0.385806 0.469673
+
+
+ k=( 0.222222 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136978 -0.010819 0.062755 0.126258 0.314234
+ 0.353536 0.384705 0.458491
+
+
+ k=( 0.111111 0.555556 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123985 -0.027071 0.069940 0.109631 0.292162
+ 0.346217 0.385761 0.481285
+
+
+ k=( 0.000000 0.555556 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103528 -0.049458 0.057802 0.120028 0.253727
+ 0.336051 0.465992 0.473313
+
+
+ k=( -0.111111 0.555556 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.081969 -0.068693 0.056696 0.098529 0.284291
+ 0.336604 0.447606 0.458506
+
+
+ k=( 0.222222 0.444444 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095971 -0.051269 0.060717 0.082731 0.345462
+ 0.351663 0.374045 0.438830
+
+
+ k=( 0.333333 0.444444 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113617 -0.037092 0.055643 0.111830 0.297708
+ 0.367101 0.430570 0.447921
+
+
+ k=( 0.555556 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128005 -0.032871 0.073974 0.134789 0.271486
+ 0.385174 0.394438 0.434305
+
+
+ k=( 0.444444 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149732 -0.000503 0.092026 0.129261 0.266251
+ 0.360339 0.396090 0.407818
+
+
+ k=( 0.333333 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164808 0.018814 0.095613 0.146384 0.305534
+ 0.336027 0.383081 0.400937
+
+
+ k=( 0.222222 0.444444 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169704 0.028586 0.084911 0.164768 0.302281
+ 0.366318 0.374107 0.419601
+
+
+ k=( 0.111111 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164006 0.013941 0.099870 0.145729 0.310660
+ 0.335164 0.378561 0.405937
+
+
+ k=( 0.000000 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148038 -0.006921 0.092898 0.133194 0.270733
+ 0.356016 0.397208 0.410330
+
+
+ k=( -0.111111 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123161 -0.028840 0.068015 0.113078 0.291177
+ 0.346343 0.389545 0.477969
+
+
+ k=( -0.222222 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094307 -0.053729 0.059536 0.084838 0.343380
+ 0.355081 0.374331 0.437167
+
+
+ k=( 0.666667 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097470 -0.048929 0.061661 0.080857 0.347690
+ 0.348287 0.373449 0.440649
+
+
+ k=( 0.555556 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125887 -0.022064 0.069313 0.107181 0.287586
+ 0.350079 0.385664 0.479192
+
+
+ k=( 0.444444 0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164966 0.019476 0.096628 0.144437 0.306486
+ 0.334059 0.383132 0.402566
+
+
+ k=( 0.333333 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184219 0.040227 0.145712 0.153207 0.288263
+ 0.333302 0.361515 0.402508
+
+
+ k=( 0.222222 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192966 0.061926 0.130829 0.180542 0.301380
+ 0.333594 0.342430 0.428559
+
+
+ k=( 0.111111 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190546 0.070183 0.120219 0.160521 0.293742
+ 0.343035 0.366536 0.389174
+
+
+ k=( 0.000000 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177015 0.046835 0.119018 0.136786 0.261857
+ 0.321398 0.405911 0.417654
+
+
+ k=( -0.111111 0.333333 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153340 0.010430 0.094539 0.121784 0.272506
+ 0.310660 0.405298 0.466395
+
+
+ k=( -0.222222 0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123731 -0.028499 0.074542 0.106718 0.284370
+ 0.353727 0.388664 0.484177
+
+
+ k=( 0.666667 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112183 -0.040889 0.060245 0.109492 0.294664
+ 0.374003 0.427398 0.447929
+
+
+ k=( 0.555556 0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137448 -0.009311 0.062870 0.124941 0.312818
+ 0.354478 0.384368 0.458581
+
+
+ k=( 0.444444 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169973 0.030302 0.084740 0.163071 0.301054
+ 0.367741 0.373548 0.420108
+
+
+ k=( 0.333333 0.222222 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.193047 0.062591 0.131789 0.178348 0.301176
+ 0.335912 0.340849 0.428281
+
+
+ k=( 0.222222 0.222222 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205870 0.086461 0.177001 0.181749 0.279018
+ 0.328029 0.332508 0.438876
+
+
+ k=( 0.111111 0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207409 0.108006 0.160523 0.168109 0.285369
+ 0.332392 0.359311 0.385707
+
+
+ k=( 0.000000 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197525 0.094416 0.142238 0.149381 0.254361
+ 0.336380 0.397164 0.398120
+
+
+ k=( -0.111111 0.222222 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176849 0.044455 0.128862 0.130134 0.257940
+ 0.323684 0.407121 0.421692
+
+
+ k=( -0.222222 0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148066 -0.007987 0.101580 0.126259 0.263204
+ 0.362270 0.397650 0.416522
+
+
+ k=( -0.333333 0.222222 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125303 -0.040034 0.081577 0.131545 0.268441
+ 0.389923 0.403422 0.432844
+
+
+ k=( 0.555556 0.222222 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140640 -0.017235 0.073521 0.144831 0.282209
+ 0.386923 0.391653 0.466432
+
+
+ k=( 0.444444 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164364 0.015746 0.099891 0.144000 0.310256
+ 0.333456 0.379711 0.406287
+
+
+ k=( 0.333333 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190662 0.071768 0.120079 0.158743 0.294273
+ 0.342522 0.365721 0.389313
+
+
+ k=( 0.222222 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207432 0.108615 0.161575 0.166256 0.285662
+ 0.333162 0.358179 0.385018
+
+
+ k=( 0.111111 0.111111 0.222222): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213043 0.121784 0.157146 0.195707 0.312774
+ 0.317129 0.322974 0.399145
+
+
+ k=( 0.000000 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207136 0.100939 0.165595 0.170637 0.287360
+ 0.334453 0.358971 0.384559
+
+
+ k=( -0.111111 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190060 0.064034 0.120845 0.167630 0.291979
+ 0.343828 0.370072 0.388810
+
+
+ k=( -0.222222 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163481 0.011448 0.098809 0.150328 0.303953
+ 0.338473 0.382773 0.408167
+
+
+ k=( -0.333333 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135115 -0.033524 0.092176 0.136540 0.307377
+ 0.324838 0.404002 0.447931
+
+
+ k=( 0.555556 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135828 -0.031835 0.092954 0.134153 0.312526
+ 0.320116 0.404984 0.441955
+
+
+ k=( 0.444444 0.000000 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148461 -0.005369 0.092563 0.132447 0.269485
+ 0.357157 0.396462 0.410172
+
+
+ k=( 0.333333 0.000000 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177115 0.047734 0.118891 0.136062 0.261448
+ 0.321909 0.405098 0.417353
+
+
+ k=( 0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197518 0.094043 0.143555 0.148530 0.254437
+ 0.336156 0.397228 0.397871
+
+
+ k=( 0.111111 0.000000 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207107 0.100180 0.165162 0.172169 0.287121
+ 0.333554 0.359990 0.384991
+
+
+ k=( 0.000000 0.000000 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205252 0.077742 0.179183 0.188601 0.283565
+ 0.328418 0.336848 0.435088
+
+
+ k=( -0.111111 0.000000 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192075 0.052984 0.133767 0.187444 0.305131
+ 0.332348 0.347760 0.425545
+
+
+ k=( -0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168603 0.022149 0.085418 0.171324 0.306959
+ 0.361221 0.376654 0.417547
+
+
+ k=( -0.333333 0.000000 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138984 -0.020978 0.069508 0.152122 0.288610
+ 0.381218 0.386885 0.467507
+
+
+ k=( 0.555556 0.000000 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124753 -0.040089 0.074716 0.138137 0.274946
+ 0.386089 0.395848 0.430784
+
+
+ k=( 0.444444 -0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123567 -0.027820 0.067694 0.112882 0.289856
+ 0.347367 0.389882 0.476986
+
+
+ k=( 0.333333 -0.111111 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153316 0.010254 0.094749 0.121786 0.272672
+ 0.310392 0.405347 0.466203
+
+
+ k=( 0.222222 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176724 0.043271 0.128821 0.131434 0.258504
+ 0.322792 0.407563 0.422292
+
+
+ k=( 0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189931 0.062400 0.121385 0.169152 0.291682
+ 0.343831 0.370943 0.388690
+
+
+ k=( 0.000000 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191988 0.052294 0.133235 0.189232 0.305470
+ 0.330636 0.348713 0.425962
+
+
+ k=( -0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182815 0.030216 0.151201 0.157566 0.291169
+ 0.330132 0.371984 0.403299
+
+
+ k=( -0.222222 -0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163041 0.009011 0.100947 0.149999 0.306635
+ 0.338017 0.380636 0.410278
+
+
+ k=( -0.333333 -0.111111 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134922 -0.017114 0.062569 0.131518 0.319007
+ 0.352541 0.383699 0.457112
+
+
+ k=( -0.444444 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109867 -0.044125 0.054571 0.116628 0.300793
+ 0.370371 0.427443 0.444635
+
+
+ k=( 0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094148 -0.053997 0.059720 0.084788 0.343905
+ 0.354258 0.374566 0.437306
+
+
+ k=( 0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123225 -0.029806 0.075069 0.106977 0.285592
+ 0.352506 0.388550 0.485129
+
+
+ k=( 0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147595 -0.009678 0.101760 0.127355 0.264368
+ 0.360929 0.398096 0.417170
+
+
+ k=( 0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163096 0.009572 0.099092 0.151842 0.304560
+ 0.339874 0.381626 0.407855
+
+
+ k=( 0.000000 -0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168318 0.020508 0.085752 0.172720 0.308432
+ 0.359666 0.377538 0.416946
+
+
+ k=( -0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162875 0.008380 0.100134 0.151661 0.305940
+ 0.339617 0.380580 0.408913
+
+
+ k=( -0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147123 -0.011326 0.102044 0.128258 0.265620
+ 0.359573 0.398734 0.417604
+
+
+ k=( -0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122445 -0.031656 0.074832 0.108409 0.286660
+ 0.351268 0.389671 0.484812
+
+
+ k=( -0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093151 -0.055462 0.059530 0.085498 0.344610
+ 0.353929 0.375026 0.436425
+
+
+ k=( 0.444444 0.666667 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096615 -0.050306 0.061324 0.081786 0.347245
+ 0.349107 0.373877 0.439890
+
+
+ k=( 0.333333 0.666667 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111003 -0.043223 0.060638 0.110286 0.295923
+ 0.373970 0.425179 0.448588
+
+
+ k=( -0.222222 0.333333 -0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124092 -0.042565 0.081789 0.132688 0.269671
+ 0.390342 0.403805 0.431503
+
+
+ k=( 0.111111 -0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134096 -0.035913 0.092091 0.138144 0.308086
+ 0.326456 0.403414 0.446731
+
+
+ k=( 0.000000 -0.333333 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138217 -0.023189 0.069994 0.153165 0.290051
+ 0.381402 0.387016 0.466879
+
+
+ k=( -0.111111 -0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134398 -0.018644 0.062630 0.132613 0.320691
+ 0.351619 0.383719 0.457000
+
+
+ k=( -0.222222 -0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122166 -0.032230 0.074085 0.109618 0.286422
+ 0.351297 0.390894 0.483560
+
+
+ k=( -0.333333 -0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103189 -0.051145 0.063630 0.115932 0.248598
+ 0.340468 0.473305 0.474329
+
+
+ k=( -0.444444 -0.333333 0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087419 -0.062590 0.060015 0.094615 0.279535
+ 0.341077 0.448522 0.458583
+
+
+ k=( 0.444444 0.555556 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125619 -0.022709 0.068680 0.108387 0.287291
+ 0.350084 0.386988 0.477856
+
+
+ k=( 0.333333 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136947 -0.010966 0.062871 0.126303 0.314061
+ 0.354132 0.384188 0.458110
+
+
+ k=( 0.222222 0.555556 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139908 -0.019434 0.073813 0.146161 0.283477
+ 0.387349 0.391636 0.465166
+
+
+ k=( 0.111111 0.555556 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134851 -0.034167 0.092737 0.135862 0.312800
+ 0.322186 0.404465 0.440685
+
+
+ k=( 0.000000 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123573 -0.042555 0.075107 0.138980 0.276311
+ 0.386926 0.395738 0.429469
+
+
+ k=( 0.111111 0.444444 -0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108672 -0.046350 0.054975 0.117220 0.302238
+ 0.370166 0.425578 0.444579
+
+
+ k=( 0.222222 0.444444 -0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092245 -0.056730 0.059156 0.086266 0.344654
+ 0.354550 0.375235 0.435431
+
+
+ k=( 0.333333 0.444444 -0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087520 -0.062451 0.059967 0.094615 0.279546
+ 0.341111 0.447989 0.458976
+
+
+ k=( 0.555556 0.555556 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107273 -0.043338 0.059306 0.116251 0.248979
+ 0.340439 0.465700 0.471688
+
+
+ k=( 0.444444 0.444444 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133965 -0.013123 0.091689 0.112436 0.242313
+ 0.282553 0.478357 0.479609
+
+
+ k=( 0.333333 0.444444 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153962 0.013578 0.095020 0.117984 0.273928
+ 0.310355 0.401439 0.466415
+
+
+ k=( 0.222222 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163954 0.013318 0.101748 0.144422 0.309846
+ 0.333670 0.379817 0.409434
+
+
+ k=( 0.111111 0.444444 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163557 -0.006657 0.128474 0.163340 0.291734
+ 0.336920 0.349308 0.472868
+
+
+ k=( 0.000000 0.444444 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153234 -0.024248 0.131539 0.154970 0.287247
+ 0.333237 0.353593 0.450162
+
+
+ k=( -0.111111 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134345 -0.034884 0.088553 0.141139 0.309753
+ 0.328291 0.399158 0.441074
+
+
+ k=( -0.222222 0.444444 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109392 -0.045285 0.055939 0.115931 0.299234
+ 0.373711 0.426716 0.444049
+
+
+ k=( 0.666667 0.444444 0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085013 -0.065335 0.058133 0.096859 0.281647
+ 0.339114 0.447590 0.458852
+
+
+ k=( 0.555556 0.444444 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105867 -0.045473 0.085103 0.091185 0.267915
+ 0.278179 0.465172 0.535563
+
+
+ k=( 0.444444 0.333333 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154184 0.014826 0.094831 0.116855 0.274321
+ 0.310367 0.400080 0.466706
+
+
+ k=( 0.333333 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177438 0.050847 0.119082 0.132673 0.260201
+ 0.323817 0.404234 0.414963
+
+
+ k=( 0.222222 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190538 0.069950 0.120442 0.160627 0.293815
+ 0.343155 0.366183 0.388870
+
+
+ k=( 0.111111 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192524 0.056711 0.136148 0.179342 0.303750
+ 0.338630 0.342818 0.425291
+
+
+ k=( 0.000000 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183308 0.033764 0.146475 0.158205 0.291892
+ 0.336170 0.363793 0.398015
+
+
+ k=( -0.111111 0.333333 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163525 0.012148 0.096724 0.151477 0.307621
+ 0.340979 0.378533 0.401416
+
+
+ k=( -0.222222 0.333333 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135475 -0.015393 0.062341 0.130388 0.317514
+ 0.352834 0.384151 0.457789
+
+
+ k=( -0.333333 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110837 -0.042924 0.057547 0.112982 0.299870
+ 0.367882 0.425662 0.447995
+
+
+ k=( 0.555556 0.333333 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124654 -0.025679 0.071768 0.106996 0.289837
+ 0.348725 0.384478 0.483080
+
+
+ k=( 0.444444 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164341 0.015434 0.100861 0.143312 0.309843
+ 0.332722 0.380353 0.408036
+
+
+ k=( 0.333333 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190659 0.071675 0.120171 0.158780 0.294302
+ 0.342570 0.365583 0.389200
+
+
+ k=( 0.222222 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207456 0.109357 0.162559 0.164315 0.285927
+ 0.334092 0.356952 0.384361
+
+
+ k=( 0.111111 0.222222 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213097 0.123805 0.156560 0.193645 0.312082
+ 0.318933 0.321866 0.399000
+
+
+ k=( 0.000000 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207222 0.103162 0.163583 0.170046 0.287202
+ 0.335035 0.357772 0.384134
+
+
+ k=( -0.111111 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190184 0.065645 0.120280 0.166232 0.292308
+ 0.343714 0.369133 0.388843
+
+
+ k=( -0.222222 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163645 0.012108 0.099590 0.148670 0.304609
+ 0.336847 0.382892 0.409575
+
+
+ k=( -0.333333 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135279 -0.033279 0.093603 0.134790 0.308053
+ 0.323021 0.405955 0.447795
+
+
+ k=( 0.555556 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135840 -0.031964 0.094409 0.132726 0.312952
+ 0.318483 0.406823 0.442854
+
+
+ k=( 0.444444 0.111111 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164094 -0.004657 0.128359 0.161826 0.290866
+ 0.335936 0.349020 0.473621
+
+
+ k=( 0.333333 0.111111 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192717 0.058621 0.135848 0.177478 0.302885
+ 0.339512 0.341355 0.425857
+
+
+ k=( 0.222222 0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213150 0.125776 0.156343 0.191246 0.312132
+ 0.320051 0.320758 0.398808
+
+
+ k=( 0.111111 0.111111 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222684 0.162995 0.191033 0.196226 0.293749
+ 0.311784 0.315371 0.365316
+
+
+ k=( 0.000000 0.111111 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220647 0.163577 0.176761 0.187264 0.283109
+ 0.331963 0.335725 0.356947
+
+
+ k=( -0.111111 0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207152 0.101569 0.159982 0.176470 0.285395
+ 0.330992 0.362783 0.386983
+
+
+ k=( -0.222222 0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183293 0.033440 0.148897 0.157035 0.288995
+ 0.328882 0.371070 0.405582
+
+
+ k=( -0.333333 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153673 -0.023237 0.140149 0.145904 0.283969
+ 0.326670 0.361999 0.457095
+
+
+ k=( 0.555556 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140535 -0.042905 0.130210 0.150430 0.283956
+ 0.328007 0.353076 0.504344
+
+
+ k=( 0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153920 -0.022244 0.131002 0.154288 0.286264
+ 0.331695 0.353685 0.451364
+
+
+ k=( 0.333333 0.000000 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183537 0.035342 0.145587 0.157767 0.290886
+ 0.335100 0.363611 0.399129
+
+
+ k=( 0.222222 0.000000 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207280 0.104601 0.162303 0.169819 0.286859
+ 0.334656 0.357645 0.384141
+
+
+ k=( 0.111111 0.000000 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220645 0.162490 0.178784 0.186434 0.283068
+ 0.332584 0.334987 0.356888
+
+
+ k=( 0.000000 0.000000 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222551 0.152073 0.194847 0.205397 0.299404
+ 0.308613 0.314664 0.362755
+
+
+ k=( -0.111111 0.000000 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212880 0.117065 0.156861 0.202952 0.309998
+ 0.317426 0.325257 0.399502
+
+
+ k=( -0.222222 0.000000 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192301 0.055435 0.131287 0.188138 0.303768
+ 0.329556 0.347911 0.427258
+
+
+ k=( -0.333333 0.000000 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163563 -0.006151 0.121909 0.171490 0.292382
+ 0.335051 0.345054 0.474844
+
+
+ k=( -0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140251 -0.043219 0.122420 0.159331 0.286068
+ 0.331801 0.344748 0.503679
+
+
+ k=( 0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135163 -0.032796 0.087321 0.141263 0.308397
+ 0.328378 0.397786 0.442426
+
+
+ k=( 0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163726 0.013297 0.095722 0.151699 0.306275
+ 0.341232 0.379627 0.400137
+
+
+ k=( 0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190179 0.065519 0.120390 0.166310 0.292347
+ 0.343768 0.368943 0.388644
+
+
+ k=( 0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207089 0.099978 0.161277 0.176985 0.285788
+ 0.331220 0.362818 0.386721
+
+
+ k=( 0.000000 -0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212824 0.115324 0.157466 0.204799 0.310055
+ 0.316443 0.326205 0.399525
+
+
+ k=( -0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207027 0.098482 0.162649 0.177280 0.286204
+ 0.331526 0.362826 0.386492
+
+
+ k=( -0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190052 0.063844 0.121006 0.167761 0.292036
+ 0.343910 0.369781 0.388486
+
+
+ k=( -0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163539 0.012325 0.095851 0.152730 0.305216
+ 0.342108 0.380197 0.400434
+
+
+ k=( -0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135010 -0.033171 0.087299 0.141636 0.307707
+ 0.329003 0.397654 0.443481
+
+
+ k=( -0.444444 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110215 -0.043593 0.055035 0.115994 0.299269
+ 0.372170 0.428160 0.444184
+
+
+ k=( -0.333333 0.222222 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135455 -0.015480 0.062405 0.130419 0.317380
+ 0.353226 0.383847 0.457520
+
+
+ k=( -0.222222 0.222222 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163424 0.010862 0.100688 0.148522 0.305908
+ 0.336650 0.381801 0.410628
+
+
+ k=( -0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183054 0.031810 0.149800 0.157595 0.290040
+ 0.329433 0.371613 0.404440
+
+
+ k=( 0.000000 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192102 0.053495 0.132021 0.189594 0.304755
+ 0.329219 0.348818 0.426846
+
+
+ k=( 0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189928 0.062332 0.121440 0.169203 0.291702
+ 0.343860 0.370838 0.388566
+
+
+ k=( 0.222222 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176604 0.042167 0.129303 0.132093 0.259076
+ 0.321956 0.408197 0.422721
+
+
+ k=( -0.333333 -0.222222 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153076 0.008973 0.095233 0.122648 0.272424
+ 0.310229 0.406675 0.466093
+
+
+ k=( -0.444444 -0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123287 -0.028681 0.068471 0.112873 0.288353
+ 0.348807 0.390904 0.477040
+
+
+ k=( 0.555556 0.333333 -0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084880 -0.065505 0.058179 0.096862 0.281635
+ 0.339082 0.448096 0.458487
+
+
+ k=( -0.333333 0.333333 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109963 -0.044749 0.058555 0.112935 0.299741
+ 0.369494 0.424132 0.448280
+
+
+ k=( -0.222222 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134430 -0.035422 0.094931 0.134666 0.309496
+ 0.322790 0.407252 0.446450
+
+
+ k=( -0.111111 0.333333 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152967 -0.025275 0.139960 0.147397 0.284959
+ 0.327547 0.362488 0.455916
+
+
+ k=( 0.000000 0.333333 -0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163015 -0.008179 0.122420 0.172588 0.293285
+ 0.336249 0.345126 0.474881
+
+
+ k=( 0.111111 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163145 0.010234 0.096918 0.153579 0.305477
+ 0.342680 0.379673 0.402086
+
+
+ k=( 0.222222 0.333333 -0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152850 0.007838 0.095495 0.123567 0.272081
+ 0.310209 0.407944 0.466201
+
+
+ k=( 0.333333 0.333333 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132475 -0.018217 0.096542 0.112137 0.241322
+ 0.282290 0.481735 0.486956
+
+
+ k=( 0.444444 0.333333 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103905 -0.048994 0.084494 0.093828 0.266425
+ 0.279049 0.470734 0.536280
+
+
+ k=( 0.444444 0.555556 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105474 -0.046201 0.085104 0.091618 0.267608
+ 0.278354 0.466346 0.535785
+
+
+ k=( 0.333333 0.555556 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123954 -0.027655 0.072988 0.107177 0.289631
+ 0.348997 0.385295 0.484149
+
+
+ k=( 0.222222 0.555556 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134868 -0.034429 0.095587 0.133071 0.313379
+ 0.319206 0.408009 0.442586
+
+
+ k=( 0.111111 0.555556 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139371 -0.045422 0.130208 0.151791 0.284869
+ 0.328972 0.353441 0.505317
+
+
+ k=( 0.000000 0.444444 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139081 -0.045742 0.122862 0.160195 0.286992
+ 0.333682 0.344232 0.504561
+
+
+ k=( 0.111111 0.444444 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134026 -0.035638 0.088490 0.141900 0.308331
+ 0.329566 0.398835 0.443288
+
+
+ k=( 0.222222 0.444444 -0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122575 -0.030590 0.069571 0.113063 0.288208
+ 0.349088 0.391632 0.478199
+
+
+ k=( 0.333333 0.444444 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103504 -0.049690 0.084495 0.094206 0.266139
+ 0.279235 0.471804 0.536222
+
+
+ k=( 0.444444 0.444444 -0.111111): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082576 -0.073238 0.084195 0.105421 0.236024
+ 0.268058 0.540735 0.551822
+
+
+ k=( 0.444444 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108811 -0.046953 0.104085 0.106164 0.228714
+ 0.243582 0.544760 0.544922
+
+
+ k=( 0.333333 0.444444 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132949 -0.016432 0.092452 0.114499 0.243349
+ 0.280855 0.478920 0.485051
+
+
+ k=( 0.222222 0.444444 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147834 -0.008180 0.096196 0.131337 0.267955
+ 0.358389 0.396533 0.413803
+
+
+ k=( 0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153118 -0.024694 0.134005 0.152936 0.286286
+ 0.330061 0.358104 0.452365
+
+
+ k=( 0.000000 0.444444 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149636 -0.040270 0.158548 0.169602 0.261338
+ 0.324298 0.337392 0.491002
+
+
+ k=( -0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139196 -0.045612 0.125175 0.157520 0.286062
+ 0.330572 0.349195 0.504764
+
+
+ k=( 0.222222 0.555556 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123754 -0.042612 0.077516 0.136862 0.273348
+ 0.388057 0.399761 0.429887
+
+
+ k=( 0.333333 0.555556 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103731 -0.049622 0.060126 0.118356 0.250897
+ 0.338497 0.468006 0.474283
+
+
+ k=( 0.555556 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079707 -0.076170 0.082127 0.107525 0.238142
+ 0.266012 0.539618 0.551498
+
+
+ k=( 0.444444 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133251 -0.015394 0.091473 0.114557 0.243553
+ 0.280892 0.477959 0.483860
+
+
+ k=( 0.333333 0.333333 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159763 0.022047 0.117957 0.120293 0.233696
+ 0.280191 0.469387 0.469711
+
+
+ k=( 0.222222 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176884 0.045093 0.122741 0.135240 0.260543
+ 0.321852 0.405856 0.420129
+
+
+ k=( 0.111111 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183200 0.032890 0.148150 0.157764 0.291171
+ 0.332786 0.367583 0.400500
+
+
+ k=( 0.000000 0.333333 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178492 0.010371 0.165020 0.176112 0.268754
+ 0.329258 0.341963 0.491053
+
+
+ k=( -0.111111 0.333333 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163237 -0.007526 0.124298 0.169449 0.292537
+ 0.336007 0.347386 0.472820
+
+
+ k=( -0.222222 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138909 -0.021608 0.071192 0.150741 0.287038
+ 0.383657 0.389294 0.465445
+
+
+ k=( -0.333333 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110247 -0.042467 0.046973 0.131318 0.265263
+ 0.417050 0.440397 0.461407
+
+
+ k=( 0.555556 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104602 -0.047998 0.059255 0.118421 0.250973
+ 0.338477 0.466573 0.473703
+
+
+ k=( 0.444444 0.222222 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148365 -0.005998 0.094201 0.131532 0.268073
+ 0.358455 0.395997 0.411946
+
+
+ k=( 0.333333 0.222222 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177052 0.046863 0.120729 0.135302 0.260759
+ 0.322201 0.405010 0.418650
+
+
+ k=( 0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197514 0.093823 0.144641 0.147719 0.254482
+ 0.336022 0.397380 0.397607
+
+
+ k=( 0.111111 0.222222 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207165 0.101583 0.163557 0.172294 0.286732
+ 0.333155 0.359928 0.385068
+
+
+ k=( 0.000000 0.222222 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205377 0.079451 0.177335 0.188797 0.282515
+ 0.326951 0.337397 0.435840
+
+
+ k=( -0.111111 0.222222 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192275 0.054911 0.133023 0.186056 0.304041
+ 0.332471 0.347134 0.425966
+
+
+ k=( -0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168886 0.023848 0.085018 0.169954 0.305409
+ 0.362896 0.375768 0.418153
+
+
+ k=( -0.333333 0.222222 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139324 -0.020177 0.070088 0.150920 0.287076
+ 0.382231 0.388168 0.466730
+
+
+ k=( 0.555556 0.222222 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124846 -0.040113 0.075910 0.137088 0.273441
+ 0.386684 0.397892 0.430942
+
+
+ k=( 0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153865 -0.022466 0.132202 0.153303 0.285776
+ 0.330090 0.355980 0.452443
+
+
+ k=( 0.333333 0.111111 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183484 0.034899 0.146450 0.157521 0.290522
+ 0.333384 0.365559 0.400359
+
+
+ k=( 0.222222 0.111111 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207252 0.103778 0.162515 0.170733 0.286627
+ 0.333671 0.358784 0.384644
+
+
+ k=( 0.111111 0.111111 0.000000): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220645 0.161928 0.180116 0.185729 0.283044
+ 0.333357 0.334143 0.356853
+
+
+ k=( 0.000000 0.111111 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222578 0.154112 0.192584 0.205309 0.297998
+ 0.308243 0.316002 0.363265
+
+
+ k=( -0.111111 0.111111 0.000000): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212935 0.118959 0.156049 0.201202 0.309630
+ 0.318889 0.324116 0.399460
+
+
+ k=( -0.222222 0.111111 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192387 0.056162 0.131758 0.186388 0.303394
+ 0.331112 0.347160 0.426794
+
+
+ k=( -0.333333 0.111111 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163673 -0.005822 0.122831 0.169937 0.291997
+ 0.334878 0.346244 0.473820
+
+
+ k=( -0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140307 -0.043155 0.123553 0.158017 0.285594
+ 0.330264 0.347224 0.503743
+
+
+ k=( -0.444444 0.000000 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150595 -0.037986 0.157588 0.169434 0.260580
+ 0.323069 0.336767 0.490123
+
+
+ k=( -0.333333 0.000000 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178866 0.012149 0.163959 0.175861 0.267931
+ 0.328054 0.341367 0.491123
+
+
+ k=( -0.222222 0.000000 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205502 0.081188 0.176028 0.188365 0.281542
+ 0.326170 0.337250 0.436589
+
+
+ k=( -0.111111 0.000000 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222604 0.156268 0.190780 0.204597 0.296719
+ 0.308458 0.316681 0.363765
+
+
+ k=( 0.000000 0.000000 0.000000): 259 3-d basis functions
+ the 8 eigenvalues are:
+ -0.228429 0.198311 0.203902 0.215994 0.293994
+ 0.300756 0.304268 0.321011
+
+
+ fermi energy and band-weighting factors:
+
+FERMIE:
+ first approx. to ef (T=0) : 0.215994 htr (energy of the highest occ. eigenvalue)
+ number of occ. states (T=0) : 1460
+ first approx. to seigv (T=0) : 0.176446 htr
+ sum of weights of occ. states : 4.000000
+ sum of semicore eigenvalues : 0.000000 htr
+ sum of semicore charge : 0.000000 e
+
+
+
+FERHIS: Fermi-Energy by histogram:
+
+ bandgap : 0.012007 htr
+ charge neutrality (T=0) : 0.000000 (zero if the highest occ. eigenvalue is "entirely" occupied)
+
+ EF_NEWTON: Adjust Fermi-Energy by Newton-Method.
+
+ Number of iterations needed : 4
+ The error in the weight is : 0.81920E-14
+ The error in ef is : -0.58842E-12 htr
+
+
+ --> new fermi energy : 0.221269 htr
+ valence charge : 8.000000 e
+ actual charge blw ef-8kt : 7.997257 e
+ actual charge blw ef+8kt : 8.000000 e
+ number of occ. states : 1463
+ sum of the valence weights : 4.000000
+ entropy : 0.000200 *kb htr/K = 0.00000 htr/K
+
+ sum of val. single particle energies: 0.1764462818 htr
+
+
+
+ valence density: spin= 1
+
+ l-like charge
+ atom s p d f total
+ --> 1 0.89050 1.17094 0.08212 0.00603 2.15119
+ --> 2 0.89050 1.17094 0.08212 0.00603 2.15119
+ Energy Parameters for spin: 1
+ Max. mismatch of energy parameters: 0.000000
+
+ energy parameters for window 1
+ atom s p d f
+ --> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+ --> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+
+ total charge for spin 1= 8.000000
+ interst. charge = 3.697628
+ mt charge= 2.151186 2.151186
+
+ total charge = 8.000000
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7107 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0872 4.
+ atom type 1 (spin 1)
+ kinetic energy= 0.285372365584E+03 sum of the eigenvalues= -0.158399795218E+03
+ 0.00178912 electrons lost from core.
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7107 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0872 4.
+ atom type 2 (spin 1)
+ kinetic energy= 0.285372365596E+03 sum of the eigenvalues= -0.158399795282E+03
+ 0.00178912 electrons lost from core.
+
+ alpha= 1.39394 acoff= 0.09674
+
+ alpha= 1.39394 acoff= 0.09674
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+
+ t o t a l e n e r g y
+
+ sum of eigenvalues = -316.6231442179
+
+ density-coulomb potential int -844.4026101178
+
+ density-effective potential i -898.3127842195
+
+ charge density-ex.-corr.energ -41.7445141056
+
+ FORCES: EQUATION A3 FOR ATOM TYPE 1
+ FX_A3= -0.013532 0.000000 FY_A3= -0.008921 0.000000 FZ_A3= -0.004206 0.000000
+ FORCES: EQUATION A3 FOR ATOM TYPE 2
+ FX_A3= 0.013532 0.000000 FY_A3= 0.008921 0.000000 FZ_A3= 0.004206 0.000000
+
+ el.-nucl. inter. diff. m.t. 342.2718666174
+
+ Madelung term for atom type: -6.6358159923
+
+ el.-nucl. inter. diff. m.t. 342.2718665401
+
+ Madelung term for atom type: -6.6358160215
+
+
+ ----> total energy= -580.0715443342 htr
+
+ ***** TOTAL FORCES ON ATOMS *****
+
+ TOTAL FORCE FOR ATOM TYPE= 1 X= 1.292 Y= 1.292 Z= 1.292
+ FX_TOT=-0.013532 FY_TOT=-0.008921 FZ_TOT=-0.004206
+ TOTAL FORCE FOR ATOM TYPE= 2 X= -1.369 Y= -1.344 Z= -1.318
+ FX_TOT= 0.013532 FY_TOT= 0.008921 FZ_TOT= 0.004206
+eps_force= 0.00001max= 0.00000
+
+
+ ---->(tkb*entropy) TS= 0.0000001998 htr
+
+
+ ----> free energy= -580.0715445339 htr
+
+
+ extrapolation for T->0
+ ----> total electron energy= -580.0715444341 htr
+ wrtdop title:alpha Si ordered*
+ wrtdop title:alpha Si ordered*
+ <vi|w|Fm> for it 2 0.000000
+ <vi|w|Fm> for it 3 0.000000
+ <vi|w|Fm> for it 4 0.000000
+ <vi|w|Fm> for it 5 0.000001
+ <vi|w|Fm> for it 6 0.000002
+ <vi|w|Fm> for it 7 -0.000005
+ <vi|w|Fm> for it 8 0.000001
+ <vi|w|Fm> for it 9 -0.000031
+ <vi|w|Fm> for it10 0.000738
+ <vi|w|Fm> for it11 0.007509
+ <vi|w|Fm> for it12 0.015690
+ <vi|w|Fm> for it13 0.004582
+ <vi|w|Fm> for it14 0.013618
+ <vi|w|Fm> for it15 0.054819
+ <vi|w|Fm> for it16 -0.018516
+ <vi|w|Fm> for it17 3.263293
+ <vi|w|Fm> for it18 0.363804
+
+----> distance of charge densities for spin 1 it= 19: 0.000000 me/bohr**3
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+ ******* it= 19 is completed********
+
+
+
+ it= 20
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+ p o t e n t i a l g e n e r a t o r
+
+
+ multipole moments for atom type= 1
+
+ l m original plane wave
+ 0 0 -0.52203E+00 0.00000E+00 0.77848E+00 -0.18929E-14
+ 1 0 0.16734E-02 0.00000E+00 0.14127E-02 -0.10795E-14
+ 1 1 -0.49363E-02 0.31538E-02 -0.40563E-02 0.25988E-02
+ 1 -1 0.49363E-02 0.31538E-02 0.40563E-02 0.25988E-02
+ 1 1 -0.49363E-02 0.31538E-02 -0.40563E-02 0.25988E-02
+ 1 -1 0.49363E-02 0.31538E-02 0.40563E-02 0.25988E-02
+ 2 0 0.52203E-03 0.00000E+00 0.49875E-03 -0.66451E-17
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29032E-03 0.58685E-02 -0.27746E-03 0.56344E-02
+ 2 -2 -0.29032E-03 -0.58685E-02 -0.27746E-03 -0.56344E-02
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29032E-03 0.58685E-02 -0.27746E-03 0.56344E-02
+ 2 -2 -0.29032E-03 -0.58685E-02 -0.27746E-03 -0.56344E-02
+ 3 0 -0.84953E-02 0.00000E+00 -0.82483E-02 -0.12204E-14
+ 3 1 -0.10736E-01 0.72030E-02 -0.10356E-01 0.69547E-02
+ 3 -1 0.10736E-01 0.72030E-02 0.10356E-01 0.69547E-02
+ 3 2 -0.55444E-05 0.46967E+00 -0.47340E-05 0.46256E+00
+ 3 -2 -0.55444E-05 -0.46967E+00 -0.47340E-05 -0.46256E+00
+ 3 3 0.13842E-01 0.92682E-02 0.13355E-01 0.89520E-02
+ 3 -3 -0.13842E-01 0.92682E-02 -0.13355E-01 0.89520E-02
+ 3 1 -0.10736E-01 0.72030E-02 -0.10356E-01 0.69547E-02
+ 3 -1 0.10736E-01 0.72030E-02 0.10356E-01 0.69547E-02
+ 3 2 -0.55444E-05 0.46967E+00 -0.47340E-05 0.46256E+00
+ 3 -2 -0.55444E-05 -0.46967E+00 -0.47340E-05 -0.46256E+00
+ 3 3 0.13842E-01 0.92682E-02 0.13355E-01 0.89520E-02
+ 3 -3 -0.13842E-01 0.92682E-02 -0.13355E-01 0.89520E-02
+ 4 0 -0.27309E+00 0.00000E+00 -0.26912E+00 0.10004E-14
+ 4 1 0.34670E-03 -0.37978E-03 0.41295E-03 -0.48739E-03
+ 4 -1 -0.34670E-03 -0.37978E-03 -0.41295E-03 -0.48739E-03
+ 4 2 -0.31491E-03 -0.10924E-02 -0.30581E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10924E-02 -0.30581E-03 0.11522E-02
+ 4 3 0.83823E-03 0.95989E-03 0.10181E-02 0.12472E-02
+ 4 -3 -0.83823E-03 0.95989E-03 -0.10181E-02 0.12472E-02
+ 4 4 -0.16268E+00 -0.84935E-05 -0.16032E+00 -0.79850E-05
+ 4 -4 -0.16268E+00 0.84935E-05 -0.16032E+00 0.79850E-05
+ 4 1 0.34670E-03 -0.37978E-03 0.41295E-03 -0.48739E-03
+ 4 -1 -0.34670E-03 -0.37978E-03 -0.41295E-03 -0.48739E-03
+ 4 2 -0.31491E-03 -0.10924E-02 -0.30581E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10924E-02 -0.30581E-03 0.11522E-02
+ 4 3 0.83823E-03 0.95989E-03 0.10181E-02 0.12472E-02
+ 4 -3 -0.83823E-03 0.95989E-03 -0.10181E-02 0.12472E-02
+ 4 4 -0.16268E+00 -0.84935E-05 -0.16032E+00 -0.79850E-05
+ 4 -4 -0.16268E+00 0.84935E-05 -0.16032E+00 0.79850E-05
+ 5 0 0.53228E-02 0.00000E+00 0.52640E-02 -0.63448E-15
+ 5 1 0.43744E-02 -0.27155E-02 0.42149E-02 -0.26121E-02
+ 5 -1 -0.43744E-02 -0.27155E-02 -0.42149E-02 -0.26121E-02
+ 5 2 0.77404E-05 0.61510E-03 0.76072E-05 0.60126E-03
+ 5 -2 0.77404E-05 -0.61510E-03 0.76072E-05 -0.60126E-03
+ 5 3 0.17820E-01 0.11793E-01 0.17488E-01 0.11572E-01
+ 5 -3 -0.17820E-01 0.11793E-01 -0.17488E-01 0.11572E-01
+ 5 4 -0.46735E-02 -0.48302E-03 -0.45591E-02 -0.47202E-03
+ 5 -4 -0.46735E-02 0.48302E-03 -0.45591E-02 0.47202E-03
+ 5 5 -0.37256E-02 0.26169E-02 -0.37317E-02 0.26183E-02
+ 5 -5 0.37256E-02 0.26169E-02 0.37317E-02 0.26183E-02
+ 5 1 0.43744E-02 -0.27155E-02 0.42149E-02 -0.26121E-02
+ 5 -1 -0.43744E-02 -0.27155E-02 -0.42149E-02 -0.26121E-02
+ 5 2 0.77404E-05 0.61510E-03 0.76072E-05 0.60126E-03
+ 5 -2 0.77404E-05 -0.61510E-03 0.76072E-05 -0.60126E-03
+ 5 3 0.17820E-01 0.11793E-01 0.17488E-01 0.11572E-01
+ 5 -3 -0.17820E-01 0.11793E-01 -0.17488E-01 0.11572E-01
+ 5 4 -0.46735E-02 -0.48302E-03 -0.45591E-02 -0.47202E-03
+ 5 -4 -0.46735E-02 0.48302E-03 -0.45591E-02 0.47202E-03
+ 5 5 -0.37256E-02 0.26169E-02 -0.37317E-02 0.26183E-02
+ 5 -5 0.37256E-02 0.26169E-02 0.37317E-02 0.26183E-02
+ 6 0 0.10281E+00 0.00000E+00 0.10175E+00 0.12532E-14
+ 6 1 -0.64039E-02 0.97175E-02 -0.63488E-02 0.96355E-02
+ 6 -1 0.64039E-02 0.97175E-02 0.63488E-02 0.96355E-02
+ 6 2 0.11842E-03 -0.60791E-02 0.11734E-03 -0.60171E-02
+ 6 -2 0.11842E-03 0.60791E-02 0.11734E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62277E-02 -0.42488E-02 -0.61690E-02
+ 6 -3 0.42897E-02 -0.62277E-02 0.42488E-02 -0.61690E-02
+ 6 4 -0.19311E+00 -0.54792E-05 -0.19113E+00 -0.55819E-05
+ 6 -4 -0.19311E+00 0.54792E-05 -0.19113E+00 0.55819E-05
+ 6 5 -0.97093E-02 0.14433E-01 -0.96202E-02 0.14304E-01
+ 6 -5 0.97093E-02 0.14433E-01 0.96202E-02 0.14304E-01
+ 6 6 0.17606E-03 -0.20776E-02 0.17447E-03 -0.20575E-02
+ 6 -6 0.17606E-03 0.20776E-02 0.17447E-03 0.20575E-02
+ 6 1 -0.64039E-02 0.97175E-02 -0.63488E-02 0.96355E-02
+ 6 -1 0.64039E-02 0.97175E-02 0.63488E-02 0.96355E-02
+ 6 2 0.11842E-03 -0.60791E-02 0.11734E-03 -0.60171E-02
+ 6 -2 0.11842E-03 0.60791E-02 0.11734E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62277E-02 -0.42488E-02 -0.61690E-02
+ 6 -3 0.42897E-02 -0.62277E-02 0.42488E-02 -0.61690E-02
+ 6 4 -0.19311E+00 -0.54792E-05 -0.19113E+00 -0.55819E-05
+ 6 -4 -0.19311E+00 0.54792E-05 -0.19113E+00 0.55819E-05
+ 6 5 -0.97093E-02 0.14433E-01 -0.96202E-02 0.14304E-01
+ 6 -5 0.97093E-02 0.14433E-01 0.96202E-02 0.14304E-01
+ 6 6 0.17606E-03 -0.20776E-02 0.17447E-03 -0.20575E-02
+ 6 -6 0.17606E-03 0.20776E-02 0.17447E-03 0.20575E-02
+ 7 0 0.24636E-02 0.00000E+00 0.24471E-02 0.50182E-14
+ 7 1 0.51584E-02 -0.35463E-02 0.51444E-02 -0.35370E-02
+ 7 -1 -0.51584E-02 -0.35463E-02 -0.51444E-02 -0.35370E-02
+ 7 2 0.24198E-05 -0.12873E+00 0.24105E-05 -0.12878E+00
+ 7 -2 0.24198E-05 0.12873E+00 0.24105E-05 0.12878E+00
+ 7 3 -0.12548E-02 -0.85873E-03 -0.12390E-02 -0.84835E-03
+ 7 -3 0.12548E-02 -0.85873E-03 0.12390E-02 -0.84835E-03
+ 7 4 0.24426E-02 -0.36118E-03 0.24431E-02 -0.36207E-03
+ 7 -4 0.24426E-02 0.36118E-03 0.24431E-02 0.36207E-03
+ 7 5 -0.27215E-02 0.18617E-02 -0.27404E-02 0.18744E-02
+ 7 -5 0.27215E-02 0.18617E-02 0.27404E-02 0.18744E-02
+ 7 6 0.43108E-05 -0.11780E+00 0.42436E-05 -0.11784E+00
+ 7 -6 0.43108E-05 0.11780E+00 0.42436E-05 0.11784E+00
+ 7 7 -0.47002E-02 -0.32247E-02 -0.46773E-02 -0.32095E-02
+ 7 -7 0.47002E-02 -0.32247E-02 0.46773E-02 -0.32095E-02
+ 7 1 0.51584E-02 -0.35463E-02 0.51444E-02 -0.35370E-02
+ 7 -1 -0.51584E-02 -0.35463E-02 -0.51444E-02 -0.35370E-02
+ 7 2 0.24198E-05 -0.12873E+00 0.24105E-05 -0.12878E+00
+ 7 -2 0.24198E-05 0.12873E+00 0.24105E-05 0.12878E+00
+ 7 3 -0.12548E-02 -0.85873E-03 -0.12390E-02 -0.84835E-03
+ 7 -3 0.12548E-02 -0.85873E-03 0.12390E-02 -0.84835E-03
+ 7 4 0.24426E-02 -0.36118E-03 0.24431E-02 -0.36207E-03
+ 7 -4 0.24426E-02 0.36118E-03 0.24431E-02 0.36207E-03
+ 7 5 -0.27215E-02 0.18617E-02 -0.27404E-02 0.18744E-02
+ 7 -5 0.27215E-02 0.18617E-02 0.27404E-02 0.18744E-02
+ 7 6 0.43108E-05 -0.11780E+00 0.42436E-05 -0.11784E+00
+ 7 -6 0.43108E-05 0.11780E+00 0.42436E-05 0.11784E+00
+ 7 7 -0.47002E-02 -0.32247E-02 -0.46773E-02 -0.32095E-02
+ 7 -7 0.47002E-02 -0.32247E-02 0.46773E-02 -0.32095E-02
+ 8 0 0.52642E-01 0.00000E+00 0.56887E-01 -0.10339E-14
+ 8 1 0.59093E-03 -0.93583E-03 0.52886E-03 -0.83506E-03
+ 8 -1 -0.59093E-03 -0.93583E-03 -0.52886E-03 -0.83506E-03
+ 8 2 0.10441E-03 0.31323E-02 0.11464E-03 0.34713E-02
+ 8 -2 0.10441E-03 -0.31323E-02 0.11464E-03 -0.34713E-02
+ 8 3 -0.88121E-03 -0.12354E-02 -0.11223E-02 -0.16026E-02
+ 8 -3 0.88121E-03 -0.12354E-02 0.11223E-02 -0.16026E-02
+ 8 4 0.19352E-01 0.86412E-05 0.20944E-01 0.86870E-05
+ 8 -4 0.19352E-01 -0.86412E-05 0.20944E-01 -0.86870E-05
+ 8 5 -0.56801E-02 0.85186E-02 -0.61404E-02 0.92034E-02
+ 8 -5 0.56801E-02 0.85186E-02 0.61404E-02 0.92034E-02
+ 8 6 0.32656E-03 -0.14342E-02 0.33088E-03 -0.14899E-02
+ 8 -6 0.32656E-03 0.14342E-02 0.33088E-03 0.14899E-02
+ 8 7 -0.33965E-02 -0.50344E-02 -0.38739E-02 -0.57563E-02
+ 8 -7 0.33965E-02 -0.50344E-02 0.38739E-02 -0.57563E-02
+ 8 8 0.29792E-01 -0.13932E-05 0.32206E-01 -0.21262E-05
+ 8 -8 0.29792E-01 0.13932E-05 0.32206E-01 0.21262E-05
+ 8 1 0.59093E-03 -0.93583E-03 0.52886E-03 -0.83506E-03
+ 8 -1 -0.59093E-03 -0.93583E-03 -0.52886E-03 -0.83506E-03
+ 8 2 0.10441E-03 0.31323E-02 0.11464E-03 0.34713E-02
+ 8 -2 0.10441E-03 -0.31323E-02 0.11464E-03 -0.34713E-02
+ 8 3 -0.88121E-03 -0.12354E-02 -0.11223E-02 -0.16026E-02
+ 8 -3 0.88121E-03 -0.12354E-02 0.11223E-02 -0.16026E-02
+ 8 4 0.19352E-01 0.86412E-05 0.20944E-01 0.86870E-05
+ 8 -4 0.19352E-01 -0.86412E-05 0.20944E-01 -0.86870E-05
+ 8 5 -0.56801E-02 0.85186E-02 -0.61404E-02 0.92034E-02
+ 8 -5 0.56801E-02 0.85186E-02 0.61404E-02 0.92034E-02
+ 8 6 0.32656E-03 -0.14342E-02 0.33088E-03 -0.14899E-02
+ 8 -6 0.32656E-03 0.14342E-02 0.33088E-03 0.14899E-02
+ 8 7 -0.33965E-02 -0.50344E-02 -0.38739E-02 -0.57563E-02
+ 8 -7 0.33965E-02 -0.50344E-02 0.38739E-02 -0.57563E-02
+ 8 8 0.29792E-01 -0.13932E-05 0.32206E-01 -0.21262E-05
+ 8 -8 0.29792E-01 0.13932E-05 0.32206E-01 0.21262E-05
+
+ multipole moments for atom type= 2
+
+ l m original plane wave
+ 0 0 -0.52203E+00 0.00000E+00 0.77848E+00 -0.10013E-14
+ 1 0 -0.16734E-02 0.00000E+00 -0.14127E-02 0.16003E-15
+ 1 1 0.49363E-02 -0.31538E-02 0.40563E-02 -0.25988E-02
+ 1 -1 -0.49363E-02 -0.31538E-02 -0.40563E-02 -0.25988E-02
+ 1 1 0.49363E-02 -0.31538E-02 0.40563E-02 -0.25988E-02
+ 1 -1 -0.49363E-02 -0.31538E-02 -0.40563E-02 -0.25988E-02
+ 2 0 0.52203E-03 0.00000E+00 0.49874E-03 0.58439E-16
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29035E-03 0.58685E-02 -0.27749E-03 0.56344E-02
+ 2 -2 -0.29035E-03 -0.58685E-02 -0.27749E-03 -0.56344E-02
+ 2 1 0.12346E-01 -0.18690E-01 0.11743E-01 -0.17751E-01
+ 2 -1 -0.12346E-01 -0.18690E-01 -0.11743E-01 -0.17751E-01
+ 2 2 -0.29035E-03 0.58685E-02 -0.27749E-03 0.56344E-02
+ 2 -2 -0.29035E-03 -0.58685E-02 -0.27749E-03 -0.56344E-02
+ 3 0 0.84952E-02 0.00000E+00 0.82483E-02 -0.37571E-15
+ 3 1 0.10736E-01 -0.72030E-02 0.10357E-01 -0.69547E-02
+ 3 -1 -0.10736E-01 -0.72030E-02 -0.10357E-01 -0.69547E-02
+ 3 2 0.55912E-05 -0.46967E+00 0.47831E-05 -0.46256E+00
+ 3 -2 0.55912E-05 0.46967E+00 0.47831E-05 0.46256E+00
+ 3 3 -0.13842E-01 -0.92682E-02 -0.13355E-01 -0.89520E-02
+ 3 -3 0.13842E-01 -0.92682E-02 0.13355E-01 -0.89520E-02
+ 3 1 0.10736E-01 -0.72030E-02 0.10357E-01 -0.69547E-02
+ 3 -1 -0.10736E-01 -0.72030E-02 -0.10357E-01 -0.69547E-02
+ 3 2 0.55912E-05 -0.46967E+00 0.47831E-05 -0.46256E+00
+ 3 -2 0.55912E-05 0.46967E+00 0.47831E-05 0.46256E+00
+ 3 3 -0.13842E-01 -0.92682E-02 -0.13355E-01 -0.89520E-02
+ 3 -3 0.13842E-01 -0.92682E-02 0.13355E-01 -0.89520E-02
+ 4 0 -0.27309E+00 0.00000E+00 -0.26912E+00 0.26274E-14
+ 4 1 0.34671E-03 -0.37970E-03 0.41296E-03 -0.48733E-03
+ 4 -1 -0.34671E-03 -0.37970E-03 -0.41296E-03 -0.48733E-03
+ 4 2 -0.31491E-03 -0.10925E-02 -0.30580E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10925E-02 -0.30580E-03 0.11522E-02
+ 4 3 0.83822E-03 0.96040E-03 0.10181E-02 0.12477E-02
+ 4 -3 -0.83822E-03 0.96040E-03 -0.10181E-02 0.12477E-02
+ 4 4 -0.16268E+00 -0.85624E-05 -0.16032E+00 -0.80561E-05
+ 4 -4 -0.16268E+00 0.85624E-05 -0.16032E+00 0.80561E-05
+ 4 1 0.34671E-03 -0.37970E-03 0.41296E-03 -0.48733E-03
+ 4 -1 -0.34671E-03 -0.37970E-03 -0.41296E-03 -0.48733E-03
+ 4 2 -0.31491E-03 -0.10925E-02 -0.30580E-03 -0.11522E-02
+ 4 -2 -0.31491E-03 0.10925E-02 -0.30580E-03 0.11522E-02
+ 4 3 0.83822E-03 0.96040E-03 0.10181E-02 0.12477E-02
+ 4 -3 -0.83822E-03 0.96040E-03 -0.10181E-02 0.12477E-02
+ 4 4 -0.16268E+00 -0.85624E-05 -0.16032E+00 -0.80561E-05
+ 4 -4 -0.16268E+00 0.85624E-05 -0.16032E+00 0.80561E-05
+ 5 0 -0.53229E-02 0.00000E+00 -0.52640E-02 -0.22169E-14
+ 5 1 -0.43744E-02 0.27155E-02 -0.42150E-02 0.26121E-02
+ 5 -1 0.43744E-02 0.27155E-02 0.42150E-02 0.26121E-02
+ 5 2 -0.77890E-05 -0.61502E-03 -0.76563E-05 -0.60117E-03
+ 5 -2 -0.77890E-05 0.61502E-03 -0.76563E-05 0.60117E-03
+ 5 3 -0.17820E-01 -0.11793E-01 -0.17488E-01 -0.11572E-01
+ 5 -3 0.17820E-01 -0.11793E-01 0.17488E-01 -0.11572E-01
+ 5 4 0.46737E-02 0.48354E-03 0.45594E-02 0.47257E-03
+ 5 -4 0.46737E-02 -0.48354E-03 0.45594E-02 -0.47257E-03
+ 5 5 0.37237E-02 -0.26169E-02 0.37297E-02 -0.26183E-02
+ 5 -5 -0.37237E-02 -0.26169E-02 -0.37297E-02 -0.26183E-02
+ 5 1 -0.43744E-02 0.27155E-02 -0.42150E-02 0.26121E-02
+ 5 -1 0.43744E-02 0.27155E-02 0.42150E-02 0.26121E-02
+ 5 2 -0.77890E-05 -0.61502E-03 -0.76563E-05 -0.60117E-03
+ 5 -2 -0.77890E-05 0.61502E-03 -0.76563E-05 0.60117E-03
+ 5 3 -0.17820E-01 -0.11793E-01 -0.17488E-01 -0.11572E-01
+ 5 -3 0.17820E-01 -0.11793E-01 0.17488E-01 -0.11572E-01
+ 5 4 0.46737E-02 0.48354E-03 0.45594E-02 0.47257E-03
+ 5 -4 0.46737E-02 -0.48354E-03 0.45594E-02 -0.47257E-03
+ 5 5 0.37237E-02 -0.26169E-02 0.37297E-02 -0.26183E-02
+ 5 -5 -0.37237E-02 -0.26169E-02 -0.37297E-02 -0.26183E-02
+ 6 0 0.10281E+00 0.00000E+00 0.10175E+00 0.22869E-14
+ 6 1 -0.64039E-02 0.97176E-02 -0.63488E-02 0.96356E-02
+ 6 -1 0.64039E-02 0.97176E-02 0.63488E-02 0.96356E-02
+ 6 2 0.11860E-03 -0.60791E-02 0.11752E-03 -0.60171E-02
+ 6 -2 0.11860E-03 0.60791E-02 0.11752E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62284E-02 -0.42489E-02 -0.61697E-02
+ 6 -3 0.42897E-02 -0.62284E-02 0.42489E-02 -0.61697E-02
+ 6 4 -0.19311E+00 -0.55885E-05 -0.19113E+00 -0.56943E-05
+ 6 -4 -0.19311E+00 0.55885E-05 -0.19113E+00 0.56943E-05
+ 6 5 -0.97095E-02 0.14433E-01 -0.96204E-02 0.14304E-01
+ 6 -5 0.97095E-02 0.14433E-01 0.96204E-02 0.14304E-01
+ 6 6 0.17553E-03 -0.20772E-02 0.17391E-03 -0.20571E-02
+ 6 -6 0.17553E-03 0.20772E-02 0.17391E-03 0.20571E-02
+ 6 1 -0.64039E-02 0.97176E-02 -0.63488E-02 0.96356E-02
+ 6 -1 0.64039E-02 0.97176E-02 0.63488E-02 0.96356E-02
+ 6 2 0.11860E-03 -0.60791E-02 0.11752E-03 -0.60171E-02
+ 6 -2 0.11860E-03 0.60791E-02 0.11752E-03 0.60171E-02
+ 6 3 -0.42897E-02 -0.62284E-02 -0.42489E-02 -0.61697E-02
+ 6 -3 0.42897E-02 -0.62284E-02 0.42489E-02 -0.61697E-02
+ 6 4 -0.19311E+00 -0.55885E-05 -0.19113E+00 -0.56943E-05
+ 6 -4 -0.19311E+00 0.55885E-05 -0.19113E+00 0.56943E-05
+ 6 5 -0.97095E-02 0.14433E-01 -0.96204E-02 0.14304E-01
+ 6 -5 0.97095E-02 0.14433E-01 0.96204E-02 0.14304E-01
+ 6 6 0.17553E-03 -0.20772E-02 0.17391E-03 -0.20571E-02
+ 6 -6 0.17553E-03 0.20772E-02 0.17391E-03 0.20571E-02
+ 7 0 -0.24634E-02 0.00000E+00 -0.24470E-02 -0.88084E-16
+ 7 1 -0.51588E-02 0.35464E-02 -0.51448E-02 0.35370E-02
+ 7 -1 0.51588E-02 0.35464E-02 0.51448E-02 0.35370E-02
+ 7 2 -0.24077E-05 0.12873E+00 -0.23975E-05 0.12878E+00
+ 7 -2 -0.24077E-05 -0.12873E+00 -0.23975E-05 -0.12878E+00
+ 7 3 0.12555E-02 0.85878E-03 0.12398E-02 0.84840E-03
+ 7 -3 -0.12555E-02 0.85878E-03 -0.12398E-02 0.84840E-03
+ 7 4 -0.24427E-02 0.36109E-03 -0.24432E-02 0.36198E-03
+ 7 -4 -0.24427E-02 -0.36109E-03 -0.24432E-02 -0.36198E-03
+ 7 5 0.27233E-02 -0.18617E-02 0.27423E-02 -0.18744E-02
+ 7 -5 -0.27233E-02 -0.18617E-02 -0.27423E-02 -0.18744E-02
+ 7 6 -0.43803E-05 0.11780E+00 -0.43125E-05 0.11784E+00
+ 7 -6 -0.43803E-05 -0.11780E+00 -0.43125E-05 -0.11784E+00
+ 7 7 0.47002E-02 0.32245E-02 0.46773E-02 0.32093E-02
+ 7 -7 -0.47002E-02 0.32245E-02 -0.46773E-02 0.32093E-02
+ 7 1 -0.51588E-02 0.35464E-02 -0.51448E-02 0.35370E-02
+ 7 -1 0.51588E-02 0.35464E-02 0.51448E-02 0.35370E-02
+ 7 2 -0.24077E-05 0.12873E+00 -0.23975E-05 0.12878E+00
+ 7 -2 -0.24077E-05 -0.12873E+00 -0.23975E-05 -0.12878E+00
+ 7 3 0.12555E-02 0.85878E-03 0.12398E-02 0.84840E-03
+ 7 -3 -0.12555E-02 0.85878E-03 -0.12398E-02 0.84840E-03
+ 7 4 -0.24427E-02 0.36109E-03 -0.24432E-02 0.36198E-03
+ 7 -4 -0.24427E-02 -0.36109E-03 -0.24432E-02 -0.36198E-03
+ 7 5 0.27233E-02 -0.18617E-02 0.27423E-02 -0.18744E-02
+ 7 -5 -0.27233E-02 -0.18617E-02 -0.27423E-02 -0.18744E-02
+ 7 6 -0.43803E-05 0.11780E+00 -0.43125E-05 0.11784E+00
+ 7 -6 -0.43803E-05 -0.11780E+00 -0.43125E-05 -0.11784E+00
+ 7 7 0.47002E-02 0.32245E-02 0.46773E-02 0.32093E-02
+ 7 -7 -0.47002E-02 0.32245E-02 -0.46773E-02 0.32093E-02
+ 8 0 0.52642E-01 0.00000E+00 0.56887E-01 -0.10099E-13
+ 8 1 0.59091E-03 -0.93639E-03 0.52884E-03 -0.83566E-03
+ 8 -1 -0.59091E-03 -0.93639E-03 -0.52884E-03 -0.83566E-03
+ 8 2 0.10447E-03 0.31325E-02 0.11473E-03 0.34716E-02
+ 8 -2 0.10447E-03 -0.31325E-02 0.11473E-03 -0.34716E-02
+ 8 3 -0.88123E-03 -0.12358E-02 -0.11223E-02 -0.16031E-02
+ 8 -3 0.88123E-03 -0.12358E-02 0.11223E-02 -0.16031E-02
+ 8 4 0.19352E-01 0.87883E-05 0.20944E-01 0.88496E-05
+ 8 -4 0.19352E-01 -0.87883E-05 0.20944E-01 -0.88496E-05
+ 8 5 -0.56801E-02 0.85179E-02 -0.61404E-02 0.92027E-02
+ 8 -5 0.56801E-02 0.85179E-02 0.61404E-02 0.92027E-02
+ 8 6 0.32691E-03 -0.14344E-02 0.33123E-03 -0.14900E-02
+ 8 -6 0.32691E-03 0.14344E-02 0.33123E-03 0.14900E-02
+ 8 7 -0.33965E-02 -0.50330E-02 -0.38739E-02 -0.57549E-02
+ 8 -7 0.33965E-02 -0.50330E-02 0.38739E-02 -0.57549E-02
+ 8 8 0.29792E-01 -0.14592E-05 0.32206E-01 -0.21945E-05
+ 8 -8 0.29792E-01 0.14592E-05 0.32206E-01 0.21945E-05
+ 8 1 0.59091E-03 -0.93639E-03 0.52884E-03 -0.83566E-03
+ 8 -1 -0.59091E-03 -0.93639E-03 -0.52884E-03 -0.83566E-03
+ 8 2 0.10447E-03 0.31325E-02 0.11473E-03 0.34716E-02
+ 8 -2 0.10447E-03 -0.31325E-02 0.11473E-03 -0.34716E-02
+ 8 3 -0.88123E-03 -0.12358E-02 -0.11223E-02 -0.16031E-02
+ 8 -3 0.88123E-03 -0.12358E-02 0.11223E-02 -0.16031E-02
+ 8 4 0.19352E-01 0.87883E-05 0.20944E-01 0.88496E-05
+ 8 -4 0.19352E-01 -0.87883E-05 0.20944E-01 -0.88496E-05
+ 8 5 -0.56801E-02 0.85179E-02 -0.61404E-02 0.92027E-02
+ 8 -5 0.56801E-02 0.85179E-02 0.61404E-02 0.92027E-02
+ 8 6 0.32691E-03 -0.14344E-02 0.33123E-03 -0.14900E-02
+ 8 -6 0.32691E-03 0.14344E-02 0.33123E-03 0.14900E-02
+ 8 7 -0.33965E-02 -0.50330E-02 -0.38739E-02 -0.57549E-02
+ 8 -7 0.33965E-02 -0.50330E-02 0.38739E-02 -0.57549E-02
+ 8 8 0.29792E-01 -0.14592E-05 0.32206E-01 -0.21945E-05
+ 8 -8 0.29792E-01 0.14592E-05 0.32206E-01 0.21945E-05
+
+ integral of pseudo charge density inside the slab= 0.000000 0.000000
+
+ coulomb potential in the interstitial region:
+
+ density-coulomb potential integrals
+
+
+ interstitial : 0.7807211045
+
+ muffin tin spheres : -845.1833312260
+
+ total density-coulomb potenti -844.4026101214
+ wrtdop title:alpha Si ordered*
+
+ interstitial potential average (vbar) = -0.027906
+
+ 999idsprs in starting of nmtxad= 0
+
+ density-effective potential integrals for spin 1
+
+
+ interstitial : -0.4749448191
+
+ muffin tin spheres : -897.8378394028
+
+ total density-effective poten -898.3127842219
+
+ charge density-energy density integrals
+
+
+ interstitial : -0.9795633336
+
+ muffin tin spheres : -40.7649507715
+
+ total charge density-energy d -41.7445141051
+ vgen: pottot deleted
+ wrtdop title:alpha Si ordered*
+ IT= 20 ISEC1= 99 standard diagonalization
+ Atom 1 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 1 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 1 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 1 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+ Atom 2 3s branch from -4.72 to 1.07 htr. ; e_l = -0.1341
+ Atom 2 3p branch from -3.11 to 1.55 htr. ; e_l = 0.0500
+ Atom 2 3d branch from -9.99 to 1.95 htr. ; e_l = 0.2439
+ Atom 2 4f branch from -9.99 to 4.11 htr. ; e_l = 0.4116
+
+
+ wavefunction parameters for atom type 1:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13409 4.7800588E-01 -2.4465366E-01 2 -3.1232929E-01 -7.4530269E-01 2 1.0766710E-01 4.3267158E-01
+ 1 0.04999 -5.5348712E-01 9.9418242E-02 1 2.6599577E-01 7.3396795E-01 2 7.9521943E-02 4.3268664E-01
+ 2 0.24387 6.4439219E-01 1.6344256E-01 0 -2.3289853E-01 -7.3053287E-01 1 6.5178938E-02 4.3268414E-01
+ 3 0.41164 8.3800007E-01 7.5544845E-01 0 -1.2158489E-01 -6.2593055E-01 1 1.3122242E-02 4.3267873E-01
+ 4 0.41164 9.7736354E-01 1.4626809E+00 0 -8.2132586E-02 -5.6560526E-01 1 4.9166923E-03 4.3266820E-01
+ 5 0.41164 1.0889890E+00 2.2153832E+00 0 -6.1660944E-02 -5.2273998E-01 1 2.3795468E-03 4.3265549E-01
+ 6 0.41164 1.1859741E+00 3.0206232E+00 0 -4.8925249E-02 -4.8940792E-01 1 1.3189789E-03 4.3264038E-01
+ 7 0.41164 1.2734321E+00 3.8786657E+00 0 -4.0219931E-02 -4.6223314E-01 1 7.9808738E-04 4.3262283E-01
+ 8 0.41164 1.3539864E+00 4.7881050E+00 0 -3.3904804E-02 -4.3940067E-01 1 5.1413446E-04 4.3260278E-01
+
+
+ wavefunction parameters for atom type 2:
+ radial function energy derivative
+ l energy value derivative nodes value derivative nodes norm wronskian
+ 0 -0.13409 4.7800588E-01 -2.4465367E-01 2 -3.1232930E-01 -7.4530269E-01 2 1.0766710E-01 4.3267158E-01
+ 1 0.04999 -5.5348712E-01 9.9418251E-02 1 2.6599578E-01 7.3396795E-01 2 7.9521945E-02 4.3268664E-01
+ 2 0.24387 6.4439219E-01 1.6344255E-01 0 -2.3289853E-01 -7.3053287E-01 1 6.5178940E-02 4.3268414E-01
+ 3 0.41164 8.3800006E-01 7.5544844E-01 0 -1.2158489E-01 -6.2593055E-01 1 1.3122243E-02 4.3267873E-01
+ 4 0.41164 9.7736354E-01 1.4626809E+00 0 -8.2132587E-02 -5.6560526E-01 1 4.9166924E-03 4.3266820E-01
+ 5 0.41164 1.0889890E+00 2.2153832E+00 0 -6.1660944E-02 -5.2273998E-01 1 2.3795468E-03 4.3265549E-01
+ 6 0.41164 1.1859741E+00 3.0206232E+00 0 -4.8925250E-02 -4.8940792E-01 1 1.3189789E-03 4.3264038E-01
+ 7 0.41164 1.2734321E+00 3.8786657E+00 0 -4.0219931E-02 -4.6223314E-01 1 7.9808738E-04 4.3262283E-01
+ 8 0.41164 1.3539864E+00 4.7881050E+00 0 -3.3904804E-02 -4.3940067E-01 1 5.1413446E-04 4.3260278E-01
+
+
+ k=( 0.444444 0.444444 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153280 -0.031293 0.159306 0.163882 0.258587
+ 0.324574 0.329870 0.487745
+
+
+ k=( 0.333333 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155807 -0.016636 0.134401 0.147133 0.282764
+ 0.327031 0.355424 0.456842
+
+
+ k=( 0.222222 0.444444 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149604 -0.001541 0.095572 0.126844 0.263607
+ 0.363102 0.395648 0.410692
+
+
+ k=( 0.111111 0.444444 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133882 -0.013596 0.094257 0.110453 0.240047
+ 0.284585 0.479228 0.481202
+
+
+ k=( 0.000000 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109044 -0.046474 0.102274 0.107596 0.228001
+ 0.244450 0.544473 0.545265
+
+
+ k=( -0.111111 0.444444 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085594 -0.069896 0.085730 0.103582 0.233510
+ 0.270559 0.542643 0.551618
+
+
+ k=( 0.222222 0.555556 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107770 -0.042866 0.061525 0.114177 0.246329
+ 0.342994 0.468496 0.471697
+
+
+ k=( 0.333333 0.555556 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128235 -0.032822 0.076669 0.132190 0.268738
+ 0.386840 0.397743 0.434831
+
+
+ k=( 0.555556 0.444444 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143573 -0.035778 0.125162 0.151858 0.282834
+ 0.327785 0.346526 0.501226
+
+
+ k=( 0.444444 0.333333 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155848 -0.016444 0.132471 0.148931 0.283239
+ 0.328016 0.353720 0.455743
+
+
+ k=( 0.333333 0.333333 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165140 -0.000120 0.121288 0.166961 0.290187
+ 0.336918 0.339240 0.476509
+
+
+ k=( 0.222222 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164629 0.017667 0.096393 0.146835 0.304000
+ 0.336244 0.384323 0.403148
+
+
+ k=( 0.111111 0.333333 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153777 0.012629 0.094953 0.119002 0.273270
+ 0.310800 0.402721 0.466475
+
+
+ k=( 0.000000 0.333333 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132897 -0.016358 0.090604 0.115990 0.245257
+ 0.279235 0.479960 0.483708
+
+
+ k=( -0.111111 0.333333 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104154 -0.048509 0.083709 0.094294 0.265639
+ 0.279963 0.470633 0.535967
+
+
+ k=( -0.222222 0.333333 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.090022 -0.059316 0.061330 0.092609 0.277041
+ 0.343700 0.449012 0.458083
+
+
+ k=( 0.666667 0.333333 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114369 -0.035890 0.057317 0.109589 0.294950
+ 0.369553 0.431858 0.447727
+
+
+ k=( 0.555556 0.333333 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138135 -0.025713 0.090673 0.132751 0.308919
+ 0.319094 0.402803 0.446686
+
+
+ k=( 0.444444 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149664 -0.001050 0.093756 0.128137 0.264890
+ 0.361787 0.395654 0.409422
+
+
+ k=( 0.333333 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164637 0.017879 0.095589 0.147519 0.304347
+ 0.337081 0.383680 0.401195
+
+
+ k=( 0.222222 0.222222 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169430 0.026843 0.085213 0.166317 0.303689
+ 0.364729 0.374785 0.419056
+
+
+ k=( 0.111111 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163615 0.011823 0.100896 0.146666 0.310878
+ 0.335967 0.378024 0.407317
+
+
+ k=( 0.000000 0.222222 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147500 -0.009116 0.094899 0.132985 0.270626
+ 0.356049 0.397572 0.412258
+
+
+ k=( -0.111111 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122437 -0.030788 0.069179 0.113230 0.291024
+ 0.346659 0.390282 0.479096
+
+
+ k=( -0.222222 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093423 -0.055017 0.059246 0.085568 0.343711
+ 0.355316 0.374634 0.436209
+
+
+ k=( 0.666667 0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097547 -0.048784 0.061523 0.080911 0.346072
+ 0.350041 0.373358 0.440554
+
+
+ k=( 0.555556 0.222222 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125937 -0.022156 0.070718 0.105886 0.286354
+ 0.351668 0.385263 0.480628
+
+
+ k=( 0.444444 0.111111 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133913 -0.013404 0.092962 0.111508 0.241158
+ 0.283572 0.478323 0.480871
+
+
+ k=( 0.333333 0.111111 0.444444): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153753 0.012445 0.095195 0.118980 0.273444
+ 0.310524 0.402767 0.466291
+
+
+ k=( 0.222222 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163587 0.011512 0.101809 0.146042 0.310476
+ 0.335206 0.378640 0.409064
+
+
+ k=( 0.111111 0.111111 0.444444): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163011 -0.008656 0.128772 0.164607 0.292702
+ 0.338562 0.348910 0.472761
+
+
+ k=( 0.000000 0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152470 -0.026481 0.133392 0.154507 0.287827
+ 0.333143 0.355790 0.449996
+
+
+ k=( -0.111111 0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133329 -0.037373 0.089779 0.141346 0.310583
+ 0.328710 0.400404 0.440718
+
+
+ k=( -0.222222 0.111111 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108135 -0.047597 0.056391 0.116496 0.300711
+ 0.373507 0.424562 0.444467
+
+
+ k=( 0.666667 0.111111 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083651 -0.066855 0.057418 0.097685 0.282997
+ 0.337841 0.447238 0.458981
+
+
+ k=( 0.555556 0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105951 -0.045297 0.084656 0.091510 0.267532
+ 0.278610 0.465143 0.535450
+
+
+ k=( 0.444444 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108899 -0.046773 0.103235 0.106873 0.228438
+ 0.243916 0.544599 0.545104
+
+
+ k=( 0.333333 0.000000 0.444444): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132760 -0.016957 0.092067 0.115205 0.244238
+ 0.279979 0.479889 0.485021
+
+
+ k=( 0.222222 0.000000 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147393 -0.009745 0.096561 0.132041 0.269259
+ 0.357131 0.397360 0.413956
+
+
+ k=( 0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152410 -0.026706 0.134675 0.153442 0.287354
+ 0.331573 0.358003 0.451120
+
+
+ k=( 0.000000 0.000000 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148642 -0.042575 0.160062 0.169132 0.262150
+ 0.326410 0.337164 0.491927
+
+
+ k=( -0.111111 0.000000 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137974 -0.048174 0.125660 0.158291 0.287067
+ 0.332373 0.348737 0.505690
+
+
+ k=( 0.222222 0.000000 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122505 -0.045135 0.077910 0.137676 0.274764
+ 0.388984 0.399608 0.428465
+
+
+ k=( 0.333333 0.000000 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102677 -0.051272 0.059867 0.119117 0.252256
+ 0.337270 0.468608 0.474212
+
+
+ k=( 0.555556 0.000000 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.078474 -0.077363 0.081258 0.108248 0.239502
+ 0.264779 0.538562 0.551413
+
+
+ k=( 0.444444 -0.111111 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084109 -0.071571 0.084954 0.104556 0.234726
+ 0.269327 0.541743 0.551730
+
+
+ k=( 0.333333 -0.111111 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103600 -0.049506 0.084206 0.094377 0.265845
+ 0.279578 0.471764 0.536105
+
+
+ k=( 0.222222 -0.111111 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122129 -0.031676 0.069958 0.113224 0.289558
+ 0.347963 0.391349 0.479274
+
+
+ k=( 0.111111 -0.111111 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133163 -0.037753 0.089737 0.141735 0.309839
+ 0.329372 0.400208 0.441880
+
+
+ k=( 0.000000 -0.111111 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137915 -0.048240 0.124477 0.159654 0.287522
+ 0.333934 0.346263 0.505543
+
+
+ k=( 0.111111 0.111111 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138153 -0.047979 0.130465 0.152824 0.285868
+ 0.330286 0.353447 0.506323
+
+
+ k=( 0.222222 0.111111 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133849 -0.036787 0.095366 0.134739 0.313951
+ 0.321067 0.407414 0.441289
+
+
+ k=( 0.333333 0.111111 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123242 -0.029372 0.072701 0.108563 0.290730
+ 0.347842 0.386361 0.483788
+
+
+ k=( 0.444444 0.111111 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105166 -0.046751 0.084807 0.092220 0.266954
+ 0.278934 0.467494 0.535857
+
+
+ k=( 0.555556 0.222222 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107504 -0.043139 0.060397 0.115273 0.247610
+ 0.341744 0.466893 0.471877
+
+
+ k=( 0.333333 -0.222222 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088828 -0.060830 0.060608 0.093662 0.278259
+ 0.342445 0.448234 0.458743
+
+
+ k=( 0.222222 -0.222222 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092355 -0.056556 0.059054 0.086289 0.344310
+ 0.355083 0.375080 0.435353
+
+
+ k=( 0.111111 -0.222222 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107761 -0.048133 0.055891 0.117151 0.302189
+ 0.371762 0.424121 0.444565
+
+
+ k=( 0.000000 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122418 -0.045102 0.076694 0.138745 0.276222
+ 0.388455 0.397627 0.428199
+
+
+ k=( 0.111111 0.222222 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133844 -0.036652 0.093967 0.136107 0.313706
+ 0.322507 0.405715 0.440282
+
+
+ k=( 0.222222 0.222222 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139156 -0.021638 0.074186 0.147350 0.284874
+ 0.388294 0.391059 0.464109
+
+
+ k=( 0.333333 0.222222 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136452 -0.012567 0.062918 0.127526 0.315591
+ 0.353309 0.384294 0.457796
+
+
+ k=( 0.444444 0.222222 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125404 -0.023438 0.069405 0.108331 0.285807
+ 0.351643 0.387931 0.477879
+
+
+ k=( 0.555556 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128116 -0.032855 0.075274 0.133560 0.270061
+ 0.385933 0.396245 0.434509
+
+
+ k=( 0.333333 0.666667 0.444444): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114055 -0.036412 0.056700 0.110434 0.296334
+ 0.367917 0.431056 0.448197
+
+
+ k=( 0.222222 0.666667 0.444444): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096830 -0.049910 0.060978 0.081911 0.344986
+ 0.351752 0.373606 0.439645
+
+
+ k=( 0.111111 0.666667 0.444444): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082090 -0.068550 0.056669 0.098526 0.284299
+ 0.336622 0.447320 0.458708
+
+
+ k=( 0.000000 0.333333 0.555556): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.102599 -0.051145 0.058677 0.119961 0.253650
+ 0.336088 0.467520 0.473761
+
+
+ k=( 0.111111 0.333333 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123269 -0.029057 0.071175 0.109777 0.291967
+ 0.346539 0.386542 0.482353
+
+
+ k=( 0.222222 0.333333 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136471 -0.012477 0.062848 0.127497 0.315710
+ 0.352931 0.384607 0.458046
+
+
+ k=( 0.333333 0.333333 0.555556): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141151 -0.014450 0.068537 0.148211 0.285077
+ 0.382633 0.384140 0.470155
+
+
+ k=( 0.444444 0.333333 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137818 -0.026205 0.087742 0.136429 0.306868
+ 0.323337 0.398963 0.446858
+
+
+ k=( 0.444444 0.555556 0.444444): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143519 -0.035838 0.123536 0.153718 0.283274
+ 0.328614 0.344756 0.501150
+
+
+ k=( 0.333333 0.555556 0.444444): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138010 -0.026039 0.090513 0.133232 0.307766
+ 0.320180 0.402669 0.447782
+
+
+ k=( 0.222222 0.555556 0.444444): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125739 -0.022825 0.071412 0.105803 0.284926
+ 0.353161 0.386201 0.480745
+
+
+ k=( 0.111111 0.555556 0.444444): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105703 -0.045728 0.084051 0.092346 0.266685
+ 0.279404 0.466263 0.535482
+
+
+ k=( 0.000000 0.555556 0.444444): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079463 -0.076274 0.080299 0.108986 0.240824
+ 0.263607 0.537596 0.551238
+
+
+ k=( 0.111111 0.444444 0.555556): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105311 -0.046454 0.084192 0.092632 0.266418
+ 0.279550 0.467439 0.535665
+
+
+ k=( 0.222222 0.444444 0.555556): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125473 -0.023463 0.070731 0.107041 0.284672
+ 0.353135 0.387540 0.479334
+
+
+ k=( 0.333333 0.444444 0.555556): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137851 -0.026285 0.089041 0.135067 0.306831
+ 0.322233 0.400715 0.447878
+
+
+ k=( 0.444444 0.444444 0.555556): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.143466 -0.035899 0.122144 0.155322 0.283736
+ 0.329990 0.342428 0.501109
+
+
+ k=( 0.444444 0.444444 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.155892 -0.016240 0.130911 0.150326 0.283726
+ 0.329357 0.351648 0.454679
+
+
+ k=( 0.333333 0.444444 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165242 0.000192 0.122443 0.165163 0.289830
+ 0.335665 0.341500 0.475885
+
+
+ k=( 0.222222 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164788 0.018348 0.097308 0.144991 0.304808
+ 0.334404 0.384424 0.404723
+
+
+ k=( 0.111111 0.444444 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154000 0.013880 0.094611 0.118036 0.273641
+ 0.310805 0.401369 0.466704
+
+
+ k=( 0.000000 0.444444 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133200 -0.015303 0.089611 0.116052 0.245471
+ 0.279251 0.479041 0.482459
+
+
+ k=( -0.111111 0.444444 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104551 -0.047804 0.083595 0.094014 0.265900
+ 0.279803 0.469520 0.535942
+
+
+ k=( -0.222222 0.444444 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.089973 -0.059387 0.061361 0.092607 0.277035
+ 0.343677 0.449398 0.457782
+
+
+ k=( 0.666667 0.444444 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.114248 -0.036042 0.056784 0.110244 0.294847
+ 0.370480 0.432309 0.446762
+
+
+ k=( 0.555556 0.444444 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138107 -0.025617 0.089279 0.134173 0.308806
+ 0.320382 0.400949 0.445762
+
+
+ k=( 0.444444 0.333333 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.165343 0.000488 0.123798 0.163160 0.289509
+ 0.335413 0.342741 0.475631
+
+
+ k=( 0.333333 0.333333 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.179955 0.017494 0.165430 0.170026 0.265770
+ 0.329473 0.334653 0.490746
+
+
+ k=( 0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184128 0.039434 0.149050 0.150888 0.287487
+ 0.330615 0.364860 0.405025
+
+
+ k=( 0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177346 0.049581 0.122922 0.130338 0.258633
+ 0.324892 0.404632 0.417088
+
+
+ k=( 0.000000 0.333333 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159802 0.022411 0.115980 0.121805 0.233467
+ 0.280593 0.469580 0.469776
+
+
+ k=( -0.111111 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133000 -0.016614 0.097150 0.110278 0.239474
+ 0.284374 0.480995 0.485834
+
+
+ k=( -0.222222 0.333333 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105505 -0.047359 0.064120 0.113990 0.246102
+ 0.342963 0.472600 0.473835
+
+
+ k=( 0.666667 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113788 -0.036122 0.048697 0.126521 0.260438
+ 0.422336 0.445171 0.458716
+
+
+ k=( 0.555556 0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141791 -0.012877 0.070034 0.145328 0.282338
+ 0.384274 0.386877 0.469621
+
+
+ k=( 0.444444 0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164954 0.019223 0.097526 0.143721 0.306107
+ 0.333273 0.383823 0.404408
+
+
+ k=( 0.333333 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184173 0.039813 0.147100 0.152355 0.287879
+ 0.331819 0.363324 0.403749
+
+
+ k=( 0.222222 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192884 0.061210 0.130109 0.182530 0.301669
+ 0.331814 0.343424 0.428950
+
+
+ k=( 0.111111 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190425 0.068445 0.120694 0.162155 0.293323
+ 0.343531 0.367199 0.388893
+
+
+ k=( 0.000000 0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176847 0.045023 0.121117 0.136666 0.261649
+ 0.321076 0.406677 0.419208
+
+
+ k=( -0.111111 0.222222 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153114 0.009247 0.094915 0.122634 0.272164
+ 0.310652 0.406595 0.466407
+
+
+ k=( -0.222222 0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123458 -0.029092 0.073796 0.107952 0.284146
+ 0.353731 0.389930 0.482812
+
+
+ k=( 0.666667 0.222222 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112090 -0.040960 0.059641 0.110144 0.294606
+ 0.374914 0.427905 0.446673
+
+
+ k=( 0.555556 0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137459 -0.009255 0.062825 0.124924 0.312878
+ 0.354257 0.384567 0.458718
+
+
+ k=( 0.444444 0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154198 0.014942 0.094667 0.116882 0.274210
+ 0.310538 0.400055 0.466812
+
+
+ k=( 0.333333 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177389 0.050157 0.120952 0.131627 0.259417
+ 0.324342 0.404276 0.416168
+
+
+ k=( 0.222222 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190419 0.068308 0.120821 0.162226 0.293366
+ 0.343601 0.366988 0.388700
+
+
+ k=( 0.111111 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192328 0.054805 0.136638 0.180968 0.304775
+ 0.338634 0.343311 0.424773
+
+
+ k=( 0.000000 0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183023 0.031759 0.148599 0.157987 0.292631
+ 0.335467 0.365892 0.398123
+
+
+ k=( -0.111111 0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163130 0.010042 0.097844 0.152275 0.307976
+ 0.341568 0.378026 0.402932
+
+
+ k=( -0.222222 0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134954 -0.016978 0.062470 0.131468 0.319248
+ 0.351893 0.384171 0.457563
+
+
+ k=( -0.333333 0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110399 -0.043525 0.056505 0.114243 0.301356
+ 0.366967 0.425534 0.447141
+
+
+ k=( 0.555556 0.111111 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124659 -0.025411 0.070247 0.108238 0.291132
+ 0.347244 0.384765 0.481651
+
+
+ k=( 0.444444 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133365 -0.014866 0.090096 0.115324 0.244656
+ 0.280031 0.477997 0.482593
+
+
+ k=( 0.333333 0.000000 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159777 0.022183 0.117037 0.121039 0.233610
+ 0.280342 0.469421 0.469774
+
+
+ k=( 0.222222 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176778 0.044154 0.123013 0.135868 0.261023
+ 0.321240 0.406709 0.420386
+
+
+ k=( 0.111111 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182968 0.031328 0.149454 0.157749 0.292275
+ 0.333798 0.367735 0.399377
+
+
+ k=( 0.000000 0.000000 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178115 0.008604 0.166629 0.175732 0.269637
+ 0.331314 0.341725 0.491544
+
+
+ k=( -0.111111 0.000000 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162683 -0.009542 0.124821 0.170477 0.293524
+ 0.337840 0.346801 0.472836
+
+
+ k=( -0.222222 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138136 -0.023823 0.071682 0.151758 0.288538
+ 0.384208 0.389057 0.464700
+
+
+ k=( -0.333333 0.000000 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109295 -0.044115 0.046715 0.132230 0.266722
+ 0.415435 0.438916 0.463376
+
+
+ k=( 0.555556 0.000000 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104479 -0.047959 0.058123 0.119249 0.252409
+ 0.337213 0.465623 0.473207
+
+
+ k=( 0.444444 -0.111111 0.333333): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104399 -0.048105 0.084091 0.093719 0.266397
+ 0.279225 0.469580 0.536137
+
+
+ k=( 0.333333 -0.111111 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132729 -0.017453 0.096829 0.111275 0.240381
+ 0.283324 0.481175 0.486571
+
+
+ k=( 0.222222 -0.111111 0.333333): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152865 0.007938 0.095382 0.123557 0.271986
+ 0.310365 0.407913 0.466322
+
+
+ k=( 0.111111 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162937 0.009100 0.097909 0.153348 0.306887
+ 0.342393 0.378607 0.403296
+
+
+ k=( 0.000000 -0.111111 0.333333): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162570 -0.009867 0.123863 0.172065 0.293887
+ 0.337997 0.345646 0.473876
+
+
+ k=( -0.111111 -0.111111 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152246 -0.027307 0.140467 0.148116 0.286032
+ 0.328672 0.362720 0.454685
+
+
+ k=( -0.222222 -0.111111 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133385 -0.037816 0.094804 0.136256 0.310380
+ 0.324328 0.406609 0.445201
+
+
+ k=( -0.333333 -0.111111 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108583 -0.047209 0.058487 0.114140 0.301113
+ 0.370239 0.422497 0.447633
+
+
+ k=( 0.555556 -0.111111 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.083395 -0.067170 0.057490 0.097690 0.282977
+ 0.337792 0.448018 0.458424
+
+
+ k=( 0.444444 -0.222222 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.088684 -0.061033 0.060688 0.093661 0.278242
+ 0.342388 0.449161 0.458042
+
+
+ k=( 0.333333 -0.222222 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104363 -0.049256 0.063857 0.115020 0.247307
+ 0.341734 0.472433 0.474597
+
+
+ k=( 0.222222 -0.222222 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122674 -0.030973 0.073576 0.109420 0.285130
+ 0.352538 0.391039 0.482510
+
+
+ k=( 0.111111 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134411 -0.018594 0.062594 0.132594 0.320794
+ 0.351366 0.383891 0.457177
+
+
+ k=( 0.000000 -0.222222 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137785 -0.024605 0.071064 0.152979 0.290016
+ 0.382936 0.388094 0.465350
+
+
+ k=( -0.111111 -0.222222 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133214 -0.038061 0.093392 0.137983 0.309634
+ 0.326188 0.404725 0.445343
+
+
+ k=( -0.222222 -0.222222 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122824 -0.045128 0.082077 0.133679 0.271007
+ 0.391012 0.403928 0.430089
+
+
+ k=( 0.333333 0.222222 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109667 -0.045664 0.060485 0.111616 0.297233
+ 0.374787 0.423395 0.448088
+
+
+ k=( 0.444444 0.222222 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095829 -0.051523 0.060923 0.082662 0.346738
+ 0.350135 0.374228 0.438978
+
+
+ k=( 0.444444 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113798 -0.036747 0.055686 0.111721 0.296094
+ 0.369752 0.431889 0.446563
+
+
+ k=( 0.333333 0.666667 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112913 -0.037785 0.048356 0.127706 0.261714
+ 0.420651 0.443800 0.459536
+
+
+ k=( 0.222222 0.666667 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110824 -0.043344 0.059440 0.111560 0.295810
+ 0.375747 0.426169 0.446189
+
+
+ k=( 0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109068 -0.045931 0.056431 0.115460 0.302661
+ 0.367683 0.424100 0.446359
+
+
+ k=( 0.000000 -0.333333 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108326 -0.045730 0.046400 0.133159 0.268135
+ 0.414053 0.437542 0.465294
+
+
+ k=( -0.111111 -0.333333 0.333333): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108125 -0.047793 0.057406 0.115404 0.302548
+ 0.369340 0.422580 0.446584
+
+
+ k=( 0.222222 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109580 -0.045713 0.059889 0.112240 0.297179
+ 0.375650 0.423878 0.446952
+
+
+ k=( 0.333333 0.333333 0.666667): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112016 -0.039462 0.048082 0.128773 0.263092
+ 0.418865 0.442330 0.460886
+
+
+ k=( 0.444444 0.333333 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113481 -0.037276 0.055159 0.112464 0.297568
+ 0.368012 0.430947 0.447254
+
+
+ k=( 0.444444 0.555556 0.333333): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137948 -0.025862 0.087824 0.136011 0.307740
+ 0.322522 0.399064 0.445837
+
+
+ k=( 0.333333 0.555556 0.333333): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.141473 -0.013650 0.069227 0.146837 0.283645
+ 0.383206 0.385806 0.469673
+
+
+ k=( 0.222222 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136978 -0.010819 0.062755 0.126258 0.314234
+ 0.353536 0.384705 0.458491
+
+
+ k=( 0.111111 0.555556 0.333333): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123985 -0.027071 0.069940 0.109631 0.292162
+ 0.346217 0.385761 0.481285
+
+
+ k=( 0.000000 0.555556 0.333333): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103528 -0.049458 0.057802 0.120028 0.253727
+ 0.336051 0.465992 0.473313
+
+
+ k=( -0.111111 0.555556 0.333333): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.081969 -0.068693 0.056696 0.098529 0.284291
+ 0.336604 0.447606 0.458506
+
+
+ k=( 0.222222 0.444444 0.666667): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.095971 -0.051269 0.060717 0.082731 0.345462
+ 0.351663 0.374045 0.438830
+
+
+ k=( 0.333333 0.444444 0.666667): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.113617 -0.037092 0.055643 0.111830 0.297708
+ 0.367101 0.430570 0.447921
+
+
+ k=( 0.555556 0.555556 0.333333): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.128005 -0.032871 0.073974 0.134789 0.271486
+ 0.385174 0.394438 0.434305
+
+
+ k=( 0.444444 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149732 -0.000503 0.092026 0.129261 0.266251
+ 0.360339 0.396090 0.407818
+
+
+ k=( 0.333333 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164808 0.018814 0.095613 0.146384 0.305534
+ 0.336027 0.383081 0.400937
+
+
+ k=( 0.222222 0.444444 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169704 0.028586 0.084911 0.164768 0.302281
+ 0.366318 0.374107 0.419601
+
+
+ k=( 0.111111 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164006 0.013941 0.099870 0.145729 0.310660
+ 0.335164 0.378561 0.405937
+
+
+ k=( 0.000000 0.444444 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148038 -0.006921 0.092898 0.133194 0.270733
+ 0.356016 0.397208 0.410330
+
+
+ k=( -0.111111 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123161 -0.028840 0.068015 0.113078 0.291177
+ 0.346343 0.389545 0.477969
+
+
+ k=( -0.222222 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094307 -0.053729 0.059536 0.084838 0.343380
+ 0.355081 0.374331 0.437167
+
+
+ k=( 0.666667 0.444444 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.097470 -0.048929 0.061661 0.080857 0.347690
+ 0.348287 0.373449 0.440649
+
+
+ k=( 0.555556 0.444444 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125887 -0.022064 0.069313 0.107181 0.287586
+ 0.350079 0.385664 0.479192
+
+
+ k=( 0.444444 0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164966 0.019476 0.096628 0.144437 0.306486
+ 0.334059 0.383132 0.402566
+
+
+ k=( 0.333333 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.184219 0.040227 0.145712 0.153207 0.288263
+ 0.333302 0.361515 0.402508
+
+
+ k=( 0.222222 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192966 0.061926 0.130829 0.180542 0.301380
+ 0.333594 0.342430 0.428559
+
+
+ k=( 0.111111 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190546 0.070183 0.120219 0.160521 0.293742
+ 0.343035 0.366536 0.389174
+
+
+ k=( 0.000000 0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177015 0.046835 0.119018 0.136786 0.261857
+ 0.321398 0.405911 0.417654
+
+
+ k=( -0.111111 0.333333 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153340 0.010430 0.094539 0.121784 0.272506
+ 0.310660 0.405298 0.466395
+
+
+ k=( -0.222222 0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123731 -0.028499 0.074542 0.106718 0.284370
+ 0.353727 0.388664 0.484177
+
+
+ k=( 0.666667 0.333333 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.112183 -0.040889 0.060245 0.109492 0.294664
+ 0.374003 0.427398 0.447929
+
+
+ k=( 0.555556 0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.137448 -0.009311 0.062870 0.124941 0.312818
+ 0.354478 0.384368 0.458581
+
+
+ k=( 0.444444 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.169973 0.030302 0.084740 0.163071 0.301054
+ 0.367741 0.373548 0.420108
+
+
+ k=( 0.333333 0.222222 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.193047 0.062591 0.131789 0.178348 0.301176
+ 0.335912 0.340849 0.428281
+
+
+ k=( 0.222222 0.222222 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205870 0.086461 0.177001 0.181749 0.279018
+ 0.328029 0.332508 0.438876
+
+
+ k=( 0.111111 0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207409 0.108006 0.160523 0.168109 0.285369
+ 0.332392 0.359311 0.385707
+
+
+ k=( 0.000000 0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197525 0.094416 0.142238 0.149381 0.254361
+ 0.336380 0.397164 0.398120
+
+
+ k=( -0.111111 0.222222 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176849 0.044455 0.128862 0.130134 0.257940
+ 0.323684 0.407121 0.421692
+
+
+ k=( -0.222222 0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148066 -0.007987 0.101580 0.126259 0.263204
+ 0.362270 0.397650 0.416522
+
+
+ k=( -0.333333 0.222222 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125303 -0.040034 0.081577 0.131545 0.268441
+ 0.389923 0.403422 0.432844
+
+
+ k=( 0.555556 0.222222 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140640 -0.017235 0.073521 0.144831 0.282209
+ 0.386923 0.391653 0.466432
+
+
+ k=( 0.444444 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164364 0.015746 0.099891 0.144000 0.310256
+ 0.333456 0.379711 0.406287
+
+
+ k=( 0.333333 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190662 0.071768 0.120079 0.158743 0.294273
+ 0.342522 0.365721 0.389313
+
+
+ k=( 0.222222 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207432 0.108615 0.161575 0.166256 0.285662
+ 0.333162 0.358179 0.385018
+
+
+ k=( 0.111111 0.111111 0.222222): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213043 0.121784 0.157146 0.195707 0.312774
+ 0.317129 0.322974 0.399145
+
+
+ k=( 0.000000 0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207136 0.100939 0.165595 0.170637 0.287360
+ 0.334453 0.358971 0.384559
+
+
+ k=( -0.111111 0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190060 0.064034 0.120845 0.167630 0.291979
+ 0.343828 0.370072 0.388810
+
+
+ k=( -0.222222 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163481 0.011448 0.098809 0.150328 0.303953
+ 0.338473 0.382773 0.408167
+
+
+ k=( -0.333333 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135115 -0.033524 0.092176 0.136540 0.307377
+ 0.324838 0.404002 0.447931
+
+
+ k=( 0.555556 0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135828 -0.031835 0.092954 0.134153 0.312526
+ 0.320116 0.404984 0.441955
+
+
+ k=( 0.444444 0.000000 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148461 -0.005369 0.092563 0.132447 0.269485
+ 0.357157 0.396462 0.410172
+
+
+ k=( 0.333333 0.000000 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177115 0.047734 0.118891 0.136062 0.261448
+ 0.321909 0.405098 0.417353
+
+
+ k=( 0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197518 0.094043 0.143555 0.148530 0.254437
+ 0.336156 0.397228 0.397871
+
+
+ k=( 0.111111 0.000000 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207107 0.100180 0.165162 0.172169 0.287121
+ 0.333554 0.359990 0.384991
+
+
+ k=( 0.000000 0.000000 0.222222): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205252 0.077742 0.179183 0.188601 0.283565
+ 0.328418 0.336848 0.435088
+
+
+ k=( -0.111111 0.000000 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192075 0.052984 0.133767 0.187444 0.305131
+ 0.332348 0.347760 0.425545
+
+
+ k=( -0.222222 0.000000 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168603 0.022149 0.085418 0.171324 0.306959
+ 0.361221 0.376654 0.417547
+
+
+ k=( -0.333333 0.000000 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138984 -0.020978 0.069508 0.152122 0.288610
+ 0.381218 0.386885 0.467507
+
+
+ k=( 0.555556 0.000000 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124753 -0.040089 0.074716 0.138137 0.274946
+ 0.386089 0.395848 0.430784
+
+
+ k=( 0.444444 -0.111111 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123567 -0.027820 0.067694 0.112882 0.289856
+ 0.347367 0.389882 0.476986
+
+
+ k=( 0.333333 -0.111111 0.222222): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153316 0.010254 0.094749 0.121786 0.272672
+ 0.310392 0.405347 0.466203
+
+
+ k=( 0.222222 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176724 0.043271 0.128821 0.131434 0.258504
+ 0.322792 0.407563 0.422292
+
+
+ k=( 0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189931 0.062400 0.121385 0.169152 0.291682
+ 0.343831 0.370943 0.388690
+
+
+ k=( 0.000000 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.191988 0.052294 0.133235 0.189232 0.305470
+ 0.330636 0.348713 0.425962
+
+
+ k=( -0.111111 -0.111111 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.182815 0.030216 0.151201 0.157566 0.291169
+ 0.330132 0.371984 0.403299
+
+
+ k=( -0.222222 -0.111111 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163041 0.009011 0.100947 0.149999 0.306635
+ 0.338017 0.380636 0.410278
+
+
+ k=( -0.333333 -0.111111 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134922 -0.017114 0.062569 0.131518 0.319007
+ 0.352541 0.383699 0.457112
+
+
+ k=( -0.444444 -0.111111 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109867 -0.044125 0.054571 0.116628 0.300793
+ 0.370371 0.427443 0.444635
+
+
+ k=( 0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.094148 -0.053997 0.059720 0.084788 0.343905
+ 0.354258 0.374566 0.437306
+
+
+ k=( 0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123225 -0.029806 0.075069 0.106977 0.285592
+ 0.352506 0.388550 0.485129
+
+
+ k=( 0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147595 -0.009678 0.101760 0.127355 0.264368
+ 0.360929 0.398096 0.417170
+
+
+ k=( 0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163096 0.009572 0.099092 0.151842 0.304560
+ 0.339874 0.381626 0.407855
+
+
+ k=( 0.000000 -0.222222 0.222222): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168318 0.020508 0.085752 0.172720 0.308432
+ 0.359666 0.377538 0.416946
+
+
+ k=( -0.111111 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.162875 0.008380 0.100134 0.151661 0.305940
+ 0.339617 0.380580 0.408913
+
+
+ k=( -0.222222 -0.222222 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147123 -0.011326 0.102044 0.128258 0.265620
+ 0.359573 0.398734 0.417604
+
+
+ k=( -0.333333 -0.222222 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122445 -0.031656 0.074832 0.108409 0.286660
+ 0.351268 0.389671 0.484812
+
+
+ k=( -0.444444 -0.222222 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.093151 -0.055462 0.059530 0.085498 0.344610
+ 0.353929 0.375026 0.436425
+
+
+ k=( 0.444444 0.666667 0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.096615 -0.050306 0.061324 0.081786 0.347245
+ 0.349107 0.373877 0.439890
+
+
+ k=( 0.333333 0.666667 0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.111003 -0.043223 0.060638 0.110286 0.295923
+ 0.373970 0.425179 0.448588
+
+
+ k=( -0.222222 0.333333 -0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124092 -0.042565 0.081789 0.132688 0.269671
+ 0.390342 0.403805 0.431503
+
+
+ k=( 0.111111 -0.333333 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134096 -0.035913 0.092091 0.138144 0.308086
+ 0.326456 0.403414 0.446731
+
+
+ k=( 0.000000 -0.333333 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138217 -0.023189 0.069994 0.153165 0.290051
+ 0.381402 0.387016 0.466879
+
+
+ k=( -0.111111 -0.333333 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134398 -0.018644 0.062630 0.132613 0.320691
+ 0.351619 0.383719 0.457000
+
+
+ k=( -0.222222 -0.333333 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122166 -0.032230 0.074085 0.109618 0.286422
+ 0.351297 0.390894 0.483560
+
+
+ k=( -0.333333 -0.333333 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103189 -0.051145 0.063630 0.115932 0.248598
+ 0.340468 0.473305 0.474329
+
+
+ k=( -0.444444 -0.333333 0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087419 -0.062590 0.060015 0.094615 0.279535
+ 0.341077 0.448522 0.458583
+
+
+ k=( 0.444444 0.555556 0.222222): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.125619 -0.022709 0.068680 0.108387 0.287291
+ 0.350084 0.386988 0.477856
+
+
+ k=( 0.333333 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.136947 -0.010966 0.062871 0.126303 0.314061
+ 0.354132 0.384188 0.458110
+
+
+ k=( 0.222222 0.555556 0.222222): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139908 -0.019434 0.073813 0.146161 0.283477
+ 0.387349 0.391636 0.465166
+
+
+ k=( 0.111111 0.555556 0.222222): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134851 -0.034167 0.092737 0.135862 0.312800
+ 0.322186 0.404465 0.440685
+
+
+ k=( 0.000000 0.555556 0.222222): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123573 -0.042555 0.075107 0.138980 0.276311
+ 0.386926 0.395738 0.429469
+
+
+ k=( 0.111111 0.444444 -0.222222): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108672 -0.046350 0.054975 0.117220 0.302238
+ 0.370166 0.425578 0.444579
+
+
+ k=( 0.222222 0.444444 -0.222222): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.092245 -0.056730 0.059156 0.086266 0.344654
+ 0.354550 0.375235 0.435431
+
+
+ k=( 0.333333 0.444444 -0.222222): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.087520 -0.062451 0.059967 0.094615 0.279546
+ 0.341111 0.447989 0.458976
+
+
+ k=( 0.555556 0.555556 0.222222): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.107273 -0.043338 0.059306 0.116251 0.248979
+ 0.340439 0.465700 0.471688
+
+
+ k=( 0.444444 0.444444 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133965 -0.013123 0.091689 0.112436 0.242313
+ 0.282553 0.478357 0.479609
+
+
+ k=( 0.333333 0.444444 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153962 0.013578 0.095020 0.117984 0.273928
+ 0.310355 0.401439 0.466415
+
+
+ k=( 0.222222 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163954 0.013318 0.101748 0.144422 0.309846
+ 0.333670 0.379817 0.409434
+
+
+ k=( 0.111111 0.444444 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163557 -0.006657 0.128474 0.163340 0.291734
+ 0.336920 0.349308 0.472868
+
+
+ k=( 0.000000 0.444444 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153234 -0.024248 0.131539 0.154970 0.287247
+ 0.333237 0.353593 0.450162
+
+
+ k=( -0.111111 0.444444 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134345 -0.034884 0.088553 0.141139 0.309753
+ 0.328291 0.399158 0.441074
+
+
+ k=( -0.222222 0.444444 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109392 -0.045285 0.055939 0.115931 0.299234
+ 0.373711 0.426716 0.444049
+
+
+ k=( 0.666667 0.444444 0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.085013 -0.065335 0.058133 0.096859 0.281647
+ 0.339114 0.447590 0.458852
+
+
+ k=( 0.555556 0.444444 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105867 -0.045473 0.085103 0.091185 0.267915
+ 0.278179 0.465172 0.535563
+
+
+ k=( 0.444444 0.333333 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.154184 0.014826 0.094831 0.116855 0.274321
+ 0.310367 0.400080 0.466706
+
+
+ k=( 0.333333 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177438 0.050847 0.119082 0.132673 0.260201
+ 0.323817 0.404234 0.414963
+
+
+ k=( 0.222222 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190538 0.069950 0.120442 0.160627 0.293815
+ 0.343155 0.366183 0.388870
+
+
+ k=( 0.111111 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192524 0.056711 0.136148 0.179342 0.303750
+ 0.338630 0.342818 0.425291
+
+
+ k=( 0.000000 0.333333 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183308 0.033764 0.146475 0.158205 0.291892
+ 0.336170 0.363793 0.398015
+
+
+ k=( -0.111111 0.333333 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163525 0.012148 0.096724 0.151477 0.307621
+ 0.340979 0.378533 0.401416
+
+
+ k=( -0.222222 0.333333 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135475 -0.015393 0.062341 0.130388 0.317514
+ 0.352834 0.384151 0.457789
+
+
+ k=( -0.333333 0.333333 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110837 -0.042924 0.057547 0.112982 0.299870
+ 0.367882 0.425662 0.447995
+
+
+ k=( 0.555556 0.333333 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124654 -0.025679 0.071768 0.106996 0.289837
+ 0.348725 0.384478 0.483080
+
+
+ k=( 0.444444 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164341 0.015434 0.100861 0.143312 0.309843
+ 0.332722 0.380353 0.408036
+
+
+ k=( 0.333333 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190659 0.071675 0.120171 0.158780 0.294302
+ 0.342570 0.365583 0.389200
+
+
+ k=( 0.222222 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207456 0.109357 0.162559 0.164315 0.285927
+ 0.334092 0.356952 0.384361
+
+
+ k=( 0.111111 0.222222 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213097 0.123805 0.156560 0.193645 0.312082
+ 0.318933 0.321866 0.399000
+
+
+ k=( 0.000000 0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207222 0.103162 0.163583 0.170046 0.287202
+ 0.335035 0.357772 0.384134
+
+
+ k=( -0.111111 0.222222 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190184 0.065645 0.120280 0.166232 0.292308
+ 0.343714 0.369133 0.388843
+
+
+ k=( -0.222222 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163645 0.012108 0.099590 0.148670 0.304609
+ 0.336847 0.382892 0.409575
+
+
+ k=( -0.333333 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135279 -0.033279 0.093603 0.134790 0.308053
+ 0.323021 0.405955 0.447795
+
+
+ k=( 0.555556 0.222222 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135840 -0.031964 0.094409 0.132726 0.312952
+ 0.318483 0.406823 0.442854
+
+
+ k=( 0.444444 0.111111 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.164094 -0.004657 0.128359 0.161826 0.290866
+ 0.335936 0.349020 0.473621
+
+
+ k=( 0.333333 0.111111 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192717 0.058621 0.135848 0.177478 0.302885
+ 0.339512 0.341355 0.425857
+
+
+ k=( 0.222222 0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.213150 0.125776 0.156343 0.191246 0.312132
+ 0.320051 0.320758 0.398808
+
+
+ k=( 0.111111 0.111111 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222684 0.162995 0.191033 0.196226 0.293749
+ 0.311784 0.315371 0.365316
+
+
+ k=( 0.000000 0.111111 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220647 0.163577 0.176761 0.187264 0.283109
+ 0.331963 0.335725 0.356947
+
+
+ k=( -0.111111 0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207152 0.101569 0.159982 0.176470 0.285395
+ 0.330992 0.362783 0.386983
+
+
+ k=( -0.222222 0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183293 0.033440 0.148897 0.157035 0.288995
+ 0.328882 0.371070 0.405582
+
+
+ k=( -0.333333 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153673 -0.023237 0.140149 0.145904 0.283969
+ 0.326670 0.361999 0.457095
+
+
+ k=( 0.555556 0.111111 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140535 -0.042905 0.130210 0.150430 0.283956
+ 0.328007 0.353076 0.504344
+
+
+ k=( 0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153920 -0.022244 0.131002 0.154288 0.286264
+ 0.331695 0.353685 0.451364
+
+
+ k=( 0.333333 0.000000 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183537 0.035342 0.145587 0.157767 0.290886
+ 0.335100 0.363611 0.399129
+
+
+ k=( 0.222222 0.000000 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207280 0.104601 0.162303 0.169819 0.286859
+ 0.334656 0.357645 0.384141
+
+
+ k=( 0.111111 0.000000 0.111111): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220645 0.162490 0.178784 0.186434 0.283068
+ 0.332584 0.334987 0.356888
+
+
+ k=( 0.000000 0.000000 0.111111): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222551 0.152073 0.194847 0.205397 0.299404
+ 0.308613 0.314664 0.362755
+
+
+ k=( -0.111111 0.000000 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212880 0.117065 0.156861 0.202952 0.309998
+ 0.317426 0.325257 0.399502
+
+
+ k=( -0.222222 0.000000 0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192301 0.055435 0.131287 0.188138 0.303768
+ 0.329556 0.347911 0.427258
+
+
+ k=( -0.333333 0.000000 0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163563 -0.006151 0.121909 0.171490 0.292382
+ 0.335051 0.345054 0.474844
+
+
+ k=( -0.444444 0.000000 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140251 -0.043219 0.122420 0.159331 0.286068
+ 0.331801 0.344748 0.503679
+
+
+ k=( 0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135163 -0.032796 0.087321 0.141263 0.308397
+ 0.328378 0.397786 0.442426
+
+
+ k=( 0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163726 0.013297 0.095722 0.151699 0.306275
+ 0.341232 0.379627 0.400137
+
+
+ k=( 0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190179 0.065519 0.120390 0.166310 0.292347
+ 0.343768 0.368943 0.388644
+
+
+ k=( 0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207089 0.099978 0.161277 0.176985 0.285788
+ 0.331220 0.362818 0.386721
+
+
+ k=( 0.000000 -0.111111 0.111111): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212824 0.115324 0.157466 0.204799 0.310055
+ 0.316443 0.326205 0.399525
+
+
+ k=( -0.111111 -0.111111 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207027 0.098482 0.162649 0.177280 0.286204
+ 0.331526 0.362826 0.386492
+
+
+ k=( -0.222222 -0.111111 0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.190052 0.063844 0.121006 0.167761 0.292036
+ 0.343910 0.369781 0.388486
+
+
+ k=( -0.333333 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163539 0.012325 0.095851 0.152730 0.305216
+ 0.342108 0.380197 0.400434
+
+
+ k=( -0.444444 -0.111111 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135010 -0.033171 0.087299 0.141636 0.307707
+ 0.329003 0.397654 0.443481
+
+
+ k=( -0.444444 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110215 -0.043593 0.055035 0.115994 0.299269
+ 0.372170 0.428160 0.444184
+
+
+ k=( -0.333333 0.222222 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.135455 -0.015480 0.062405 0.130419 0.317380
+ 0.353226 0.383847 0.457520
+
+
+ k=( -0.222222 0.222222 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163424 0.010862 0.100688 0.148522 0.305908
+ 0.336650 0.381801 0.410628
+
+
+ k=( -0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183054 0.031810 0.149800 0.157595 0.290040
+ 0.329433 0.371613 0.404440
+
+
+ k=( 0.000000 0.222222 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192102 0.053495 0.132021 0.189594 0.304755
+ 0.329219 0.348818 0.426846
+
+
+ k=( 0.111111 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.189928 0.062332 0.121440 0.169203 0.291702
+ 0.343860 0.370838 0.388566
+
+
+ k=( 0.222222 0.222222 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176604 0.042167 0.129303 0.132093 0.259076
+ 0.321956 0.408197 0.422721
+
+
+ k=( -0.333333 -0.222222 0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153076 0.008973 0.095233 0.122648 0.272424
+ 0.310229 0.406675 0.466093
+
+
+ k=( -0.444444 -0.222222 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123287 -0.028681 0.068471 0.112873 0.288353
+ 0.348807 0.390904 0.477040
+
+
+ k=( 0.555556 0.333333 -0.111111): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.084880 -0.065505 0.058179 0.096862 0.281635
+ 0.339082 0.448096 0.458487
+
+
+ k=( -0.333333 0.333333 -0.111111): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.109963 -0.044749 0.058555 0.112935 0.299741
+ 0.369494 0.424132 0.448280
+
+
+ k=( -0.222222 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134430 -0.035422 0.094931 0.134666 0.309496
+ 0.322790 0.407252 0.446450
+
+
+ k=( -0.111111 0.333333 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152967 -0.025275 0.139960 0.147397 0.284959
+ 0.327547 0.362488 0.455916
+
+
+ k=( 0.000000 0.333333 -0.111111): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163015 -0.008179 0.122420 0.172588 0.293285
+ 0.336249 0.345126 0.474881
+
+
+ k=( 0.111111 0.333333 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163145 0.010234 0.096918 0.153579 0.305477
+ 0.342680 0.379673 0.402086
+
+
+ k=( 0.222222 0.333333 -0.111111): 231 3-d basis functions
+ the 8 eigenvalues are:
+ -0.152850 0.007838 0.095495 0.123567 0.272081
+ 0.310209 0.407944 0.466201
+
+
+ k=( 0.333333 0.333333 -0.111111): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132475 -0.018217 0.096542 0.112137 0.241322
+ 0.282290 0.481735 0.486956
+
+
+ k=( 0.444444 0.333333 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103905 -0.048994 0.084494 0.093828 0.266425
+ 0.279049 0.470734 0.536280
+
+
+ k=( 0.444444 0.555556 0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.105474 -0.046201 0.085104 0.091618 0.267608
+ 0.278354 0.466346 0.535785
+
+
+ k=( 0.333333 0.555556 0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123954 -0.027655 0.072988 0.107177 0.289631
+ 0.348997 0.385295 0.484149
+
+
+ k=( 0.222222 0.555556 0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134868 -0.034429 0.095587 0.133071 0.313379
+ 0.319206 0.408009 0.442586
+
+
+ k=( 0.111111 0.555556 0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139371 -0.045422 0.130208 0.151791 0.284869
+ 0.328972 0.353441 0.505317
+
+
+ k=( 0.000000 0.444444 -0.111111): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139081 -0.045742 0.122862 0.160195 0.286992
+ 0.333682 0.344232 0.504561
+
+
+ k=( 0.111111 0.444444 -0.111111): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.134026 -0.035638 0.088490 0.141900 0.308331
+ 0.329566 0.398835 0.443288
+
+
+ k=( 0.222222 0.444444 -0.111111): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.122575 -0.030590 0.069571 0.113063 0.288208
+ 0.349088 0.391632 0.478199
+
+
+ k=( 0.333333 0.444444 -0.111111): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103504 -0.049690 0.084495 0.094206 0.266139
+ 0.279235 0.471804 0.536222
+
+
+ k=( 0.444444 0.444444 -0.111111): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.082576 -0.073238 0.084195 0.105421 0.236024
+ 0.268058 0.540735 0.551822
+
+
+ k=( 0.444444 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.108811 -0.046953 0.104085 0.106164 0.228714
+ 0.243582 0.544760 0.544922
+
+
+ k=( 0.333333 0.444444 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.132949 -0.016432 0.092452 0.114499 0.243349
+ 0.280855 0.478920 0.485051
+
+
+ k=( 0.222222 0.444444 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.147834 -0.008180 0.096196 0.131337 0.267955
+ 0.358389 0.396533 0.413803
+
+
+ k=( 0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153118 -0.024694 0.134005 0.152936 0.286286
+ 0.330061 0.358104 0.452365
+
+
+ k=( 0.000000 0.444444 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.149636 -0.040270 0.158548 0.169602 0.261338
+ 0.324298 0.337392 0.491002
+
+
+ k=( -0.111111 0.444444 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139196 -0.045612 0.125175 0.157520 0.286062
+ 0.330572 0.349195 0.504764
+
+
+ k=( 0.222222 0.555556 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.123754 -0.042612 0.077516 0.136862 0.273348
+ 0.388057 0.399761 0.429887
+
+
+ k=( 0.333333 0.555556 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.103731 -0.049622 0.060126 0.118356 0.250897
+ 0.338497 0.468006 0.474283
+
+
+ k=( 0.555556 0.444444 0.000000): 230 3-d basis functions
+ the 8 eigenvalues are:
+ -0.079707 -0.076170 0.082127 0.107525 0.238142
+ 0.266012 0.539618 0.551498
+
+
+ k=( 0.444444 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.133251 -0.015394 0.091473 0.114557 0.243553
+ 0.280892 0.477959 0.483860
+
+
+ k=( 0.333333 0.333333 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.159763 0.022047 0.117957 0.120293 0.233696
+ 0.280191 0.469387 0.469711
+
+
+ k=( 0.222222 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.176884 0.045093 0.122741 0.135240 0.260543
+ 0.321852 0.405856 0.420129
+
+
+ k=( 0.111111 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183200 0.032890 0.148150 0.157764 0.291171
+ 0.332786 0.367583 0.400500
+
+
+ k=( 0.000000 0.333333 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178492 0.010371 0.165020 0.176112 0.268754
+ 0.329258 0.341963 0.491053
+
+
+ k=( -0.111111 0.333333 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163237 -0.007526 0.124298 0.169449 0.292537
+ 0.336007 0.347386 0.472820
+
+
+ k=( -0.222222 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.138909 -0.021608 0.071192 0.150741 0.287038
+ 0.383657 0.389294 0.465445
+
+
+ k=( -0.333333 0.333333 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.110247 -0.042467 0.046973 0.131318 0.265263
+ 0.417050 0.440397 0.461407
+
+
+ k=( 0.555556 0.333333 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.104602 -0.047998 0.059255 0.118421 0.250973
+ 0.338477 0.466573 0.473703
+
+
+ k=( 0.444444 0.222222 0.000000): 238 3-d basis functions
+ the 8 eigenvalues are:
+ -0.148365 -0.005998 0.094201 0.131532 0.268073
+ 0.358455 0.395997 0.411946
+
+
+ k=( 0.333333 0.222222 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.177052 0.046863 0.120729 0.135302 0.260759
+ 0.322201 0.405010 0.418650
+
+
+ k=( 0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.197514 0.093823 0.144641 0.147719 0.254482
+ 0.336022 0.397380 0.397607
+
+
+ k=( 0.111111 0.222222 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207165 0.101583 0.163557 0.172294 0.286732
+ 0.333155 0.359928 0.385068
+
+
+ k=( 0.000000 0.222222 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205377 0.079451 0.177335 0.188797 0.282515
+ 0.326951 0.337397 0.435840
+
+
+ k=( -0.111111 0.222222 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192275 0.054911 0.133023 0.186056 0.304041
+ 0.332471 0.347134 0.425966
+
+
+ k=( -0.222222 0.222222 0.000000): 234 3-d basis functions
+ the 8 eigenvalues are:
+ -0.168886 0.023848 0.085018 0.169954 0.305409
+ 0.362896 0.375768 0.418153
+
+
+ k=( -0.333333 0.222222 0.000000): 236 3-d basis functions
+ the 8 eigenvalues are:
+ -0.139324 -0.020177 0.070088 0.150920 0.287076
+ 0.382231 0.388168 0.466730
+
+
+ k=( 0.555556 0.222222 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.124846 -0.040113 0.075910 0.137088 0.273441
+ 0.386684 0.397892 0.430942
+
+
+ k=( 0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.153865 -0.022466 0.132202 0.153303 0.285776
+ 0.330090 0.355980 0.452443
+
+
+ k=( 0.333333 0.111111 0.000000): 233 3-d basis functions
+ the 8 eigenvalues are:
+ -0.183484 0.034899 0.146450 0.157521 0.290522
+ 0.333384 0.365559 0.400359
+
+
+ k=( 0.222222 0.111111 0.000000): 235 3-d basis functions
+ the 8 eigenvalues are:
+ -0.207252 0.103778 0.162515 0.170733 0.286627
+ 0.333671 0.358784 0.384644
+
+
+ k=( 0.111111 0.111111 0.000000): 242 3-d basis functions
+ the 8 eigenvalues are:
+ -0.220645 0.161928 0.180116 0.185729 0.283044
+ 0.333357 0.334143 0.356853
+
+
+ k=( 0.000000 0.111111 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222578 0.154112 0.192584 0.205309 0.297998
+ 0.308243 0.316002 0.363265
+
+
+ k=( -0.111111 0.111111 0.000000): 245 3-d basis functions
+ the 8 eigenvalues are:
+ -0.212935 0.118959 0.156049 0.201202 0.309630
+ 0.318889 0.324116 0.399460
+
+
+ k=( -0.222222 0.111111 0.000000): 237 3-d basis functions
+ the 8 eigenvalues are:
+ -0.192387 0.056162 0.131758 0.186388 0.303394
+ 0.331112 0.347160 0.426794
+
+
+ k=( -0.333333 0.111111 0.000000): 240 3-d basis functions
+ the 8 eigenvalues are:
+ -0.163673 -0.005822 0.122831 0.169937 0.291997
+ 0.334878 0.346244 0.473820
+
+
+ k=( -0.444444 0.111111 0.000000): 239 3-d basis functions
+ the 8 eigenvalues are:
+ -0.140307 -0.043155 0.123553 0.158017 0.285594
+ 0.330264 0.347224 0.503743
+
+
+ k=( -0.444444 0.000000 0.000000): 241 3-d basis functions
+ the 8 eigenvalues are:
+ -0.150595 -0.037986 0.157588 0.169434 0.260580
+ 0.323069 0.336767 0.490123
+
+
+ k=( -0.333333 0.000000 0.000000): 232 3-d basis functions
+ the 8 eigenvalues are:
+ -0.178866 0.012149 0.163959 0.175861 0.267931
+ 0.328054 0.341367 0.491123
+
+
+ k=( -0.222222 0.000000 0.000000): 244 3-d basis functions
+ the 8 eigenvalues are:
+ -0.205502 0.081188 0.176028 0.188365 0.281542
+ 0.326170 0.337250 0.436589
+
+
+ k=( -0.111111 0.000000 0.000000): 250 3-d basis functions
+ the 8 eigenvalues are:
+ -0.222604 0.156268 0.190780 0.204597 0.296719
+ 0.308458 0.316681 0.363765
+
+
+ k=( 0.000000 0.000000 0.000000): 259 3-d basis functions
+ the 8 eigenvalues are:
+ -0.228429 0.198311 0.203902 0.215994 0.293994
+ 0.300756 0.304268 0.321011
+
+
+ fermi energy and band-weighting factors:
+
+FERMIE:
+ first approx. to ef (T=0) : 0.215994 htr (energy of the highest occ. eigenvalue)
+ number of occ. states (T=0) : 1460
+ first approx. to seigv (T=0) : 0.176446 htr
+ sum of weights of occ. states : 4.000000
+ sum of semicore eigenvalues : 0.000000 htr
+ sum of semicore charge : 0.000000 e
+
+
+
+FERHIS: Fermi-Energy by histogram:
+
+ bandgap : 0.012007 htr
+ charge neutrality (T=0) : 0.000000 (zero if the highest occ. eigenvalue is "entirely" occupied)
+
+ EF_NEWTON: Adjust Fermi-Energy by Newton-Method.
+
+ Number of iterations needed : 4
+ The error in the weight is : 0.81924E-14
+ The error in ef is : -0.58845E-12 htr
+
+
+ --> new fermi energy : 0.221269 htr
+ valence charge : 8.000000 e
+ actual charge blw ef-8kt : 7.997257 e
+ actual charge blw ef+8kt : 8.000000 e
+ number of occ. states : 1463
+ sum of the valence weights : 4.000000
+ entropy : 0.000200 *kb htr/K = 0.00000 htr/K
+
+ sum of val. single particle energies: 0.1764462853 htr
+
+
+
+ valence density: spin= 1
+
+ l-like charge
+ atom s p d f total
+ --> 1 0.89050 1.17094 0.08212 0.00603 2.15119
+ --> 2 0.89050 1.17094 0.08212 0.00603 2.15119
+ Energy Parameters for spin: 1
+ Max. mismatch of energy parameters: 0.000000
+
+ energy parameters for window 1
+ atom s p d f
+ --> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+ --> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
+
+ total charge for spin 1= 8.000000
+ interst. charge = 3.697628
+ mt charge= 2.151186 2.151186
+
+ total charge = 8.000000
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7107 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0872 4.
+ atom type 1 (spin 1)
+ kinetic energy= 0.285372365585E+03 sum of the eigenvalues= -0.158399795220E+03
+ 0.00178912 electrons lost from core.
+
+
+ z= 14. r(1)= 0.250526E-04 dx=0.016000 m.t.index= 711
+ n l j energy weight
+ 1. 0. 0.5 -65.2037 2.
+ 2. 0. 0.5 -4.7107 2.
+ 2. 1. 0.5 -3.1110 2.
+ 2. 1. 1.5 -3.0872 4.
+ atom type 2 (spin 1)
+ kinetic energy= 0.285372365596E+03 sum of the eigenvalues= -0.158399795284E+03
+ 0.00178912 electrons lost from core.
+
+ alpha= 1.39394 acoff= 0.09674
+
+ alpha= 1.39394 acoff= 0.09674
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+
+
+ t o t a l e n e r g y
+
+ sum of eigenvalues = -316.6231442181
+
+ density-coulomb potential int -844.4026101214
+
+ density-effective potential i -898.3127842219
+
+ charge density-ex.-corr.energ -41.7445141051
+
+ FORCES: EQUATION A3 FOR ATOM TYPE 1
+ FX_A3= -0.013532 0.000000 FY_A3= -0.008921 0.000000 FZ_A3= -0.004206 0.000000
+ FORCES: EQUATION A3 FOR ATOM TYPE 2
+ FX_A3= 0.013532 0.000000 FY_A3= 0.008921 0.000000 FZ_A3= 0.004206 0.000000
+
+ el.-nucl. inter. diff. m.t. 342.2718666164
+
+ Madelung term for atom type: -6.6358159919
+
+ el.-nucl. inter. diff. m.t. 342.2718665391
+
+ Madelung term for atom type: -6.6358160211
+
+
+ ----> total energy= -580.0715443306 htr
+
+ ***** TOTAL FORCES ON ATOMS *****
+
+ TOTAL FORCE FOR ATOM TYPE= 1 X= 1.292 Y= 1.292 Z= 1.292
+ FX_TOT=-0.013532 FY_TOT=-0.008921 FZ_TOT=-0.004206
+ TOTAL FORCE FOR ATOM TYPE= 2 X= -1.369 Y= -1.344 Z= -1.318
+ FX_TOT= 0.013532 FY_TOT= 0.008921 FZ_TOT= 0.004206
+eps_force= 0.00001max= 0.00000
+
+
+ ---->(tkb*entropy) TS= 0.0000001998 htr
+
+
+ ----> free energy= -580.0715445303 htr
+
+
+ extrapolation for T->0
+ ----> total electron energy= -580.0715444304 htr
+ wrtdop title:alpha Si ordered*
+ wrtdop title:alpha Si ordered*
+ <vi|w|Fm> for it 2 0.000000
+ <vi|w|Fm> for it 3 0.000000
+ <vi|w|Fm> for it 4 0.000000
+ <vi|w|Fm> for it 5 -0.000003
+ <vi|w|Fm> for it 6 -0.000002
+ <vi|w|Fm> for it 7 -0.000008
+ <vi|w|Fm> for it 8 -0.000122
+ <vi|w|Fm> for it 9 0.000005
+ <vi|w|Fm> for it10 -0.001350
+ <vi|w|Fm> for it11 -0.002621
+ <vi|w|Fm> for it12 0.000230
+ <vi|w|Fm> for it13 0.041224
+ <vi|w|Fm> for it14 -0.043505
+ <vi|w|Fm> for it15 0.749163
+ <vi|w|Fm> for it16 -0.279993
+ <vi|w|Fm> for it17 -0.342074
+ <vi|w|Fm> for it18 0.147794
+ <vi|w|Fm> for it19 14.817526
+
+----> distance of charge densities for spin 1 it= 20: 0.000000 me/bohr**3
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+
+ zc= 28.000000 qfix= 1.000000
+
+ total charge for spin 1= 28.000000
+ interst. charge = 3.701105
+ mt charge= 12.149447 12.149447
+
+ total charge = 28.000000
+ wrtdop title:alpha Si ordered*
+
+ ******* it= 20 is completed********
+
+
diff --git a/tests/data/parsers/fleur/out-forces.xml b/tests/data/parsers/fleur/out-forces.xml
new file mode 100644
index 0000000000000000000000000000000000000000..45e29fbe900354a44210d1c574aed964d81e7fbc
--- /dev/null
+++ b/tests/data/parsers/fleur/out-forces.xml
@@ -0,0 +1,3573 @@
+<?xml version="1.0" encoding="UTF-8" standalone="no"?>
+<fleurOutput fleurOutputVersion="0.27">
+ <programVersion version="fleur 27">
+ <targetComputerArchitectures>APC</targetComputerArchitectures>
+ <precision type="DOUBLE"/>
+ <targetStructureClass>noInversionSymmetry noSpinOrbitCoupling</targetStructureClass>
+ </programVersion>
+ <startDateAndTime date="2016/08/17" time="19:36:17" zone="+0200"/>
+ <inputData>
+ <comment>
+ alpha Si
+ </comment>
+ <calculationSetup>
+ <cutoffs Kmax="3.70000000" Gmax="11.07772533" GmaxXC="9.30000000" numbands="0"/>
+ <scfLoop itmax="20" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
+ <coreElectrons ctail="T" frcor="F" kcrel="0"/>
+ <magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
+ <soc theta=".00000000" phi=".00000000" l_soc="F" spav="F" off="F" soc66="T"/>
+ <nocoParams l_ss="F" l_mperp="F" l_constr="F" l_disp="F" sso_opt="FFF" mix_b=".00000000" thetaJ=".00000000" nsh="0">
+ <qss>.000000000000000 .000000000000000 .000000000000000</qss>
+ </nocoParams>
+ <expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
+ <geometryOptimization l_f="T" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
+ <bzIntegration valenceElectrons="8.00000000" mode="hist" fermiSmearingEnergy=".00100000">
+ <kPointList posScale="1.00000000" weightScale="1.00000000" count="365">
+ <kPoint weight=" 0.002743"> 0.444444 0.444444 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.333333 0.444444 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.222222 0.444444 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.111111 0.444444 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.000000 0.444444 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> -0.111111 0.444444 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.222222 0.555556 0.555556</kPoint>
+ <kPoint weight=" 0.002743"> 0.333333 0.555556 0.555556</kPoint>
+ <kPoint weight=" 0.002743"> 0.555556 0.444444 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.444444 0.333333 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.333333 0.333333 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.222222 0.333333 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.111111 0.333333 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.000000 0.333333 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> -0.111111 0.333333 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> -0.222222 0.333333 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.666667 0.333333 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.555556 0.333333 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.444444 0.222222 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.333333 0.222222 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.222222 0.222222 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.111111 0.222222 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.000000 0.222222 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> -0.111111 0.222222 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> -0.222222 0.222222 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.666667 0.222222 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.555556 0.222222 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.444444 0.111111 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.333333 0.111111 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.222222 0.111111 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.111111 0.111111 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.000000 0.111111 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> -0.111111 0.111111 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> -0.222222 0.111111 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.666667 0.111111 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.555556 0.111111 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.444444 0.000000 0.444444</kPoint>
+ <kPoint weight=" 0.002743"> 0.333333 0.000000 0.444444</kPoint>
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+ <eigenvaluesAt spin="1" ikpt="357" k_x="-0.11111111" k_y="0.11111111" k_z="0.00000000">
+ -0.2129352639 0.1189590192 0.1560489165 0.2012021248 0.3096299043
+ 0.3188886814 0.3241159718
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="358" k_x="-0.22222222" k_y="0.11111111" k_z="0.00000000">
+ -0.1923872462 0.0561617433 0.1317577995 0.1863882113 0.3033943484
+ 0.3311124354 0.3471602570
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="359" k_x="-0.33333333" k_y="0.11111111" k_z="0.00000000">
+ -0.1636730309 -0.0058221550 0.1228306591 0.1699366533 0.2919967809
+ 0.3348781636 0.3462437730
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="360" k_x="-0.44444444" k_y="0.11111111" k_z="0.00000000">
+ -0.1403072606 -0.0431545759 0.1235532794 0.1580170982 0.2855939208
+ 0.3302639158 0.3472241279
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="361" k_x="-0.44444444" k_y="0.00000000" k_z="0.00000000">
+ -0.1505950405 -0.0379856239 0.1575877420 0.1694336985 0.2605801832
+ 0.3230691260 0.3367668205
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="362" k_x="-0.33333333" k_y="0.00000000" k_z="0.00000000">
+ -0.1788657422 0.0121492971 0.1639590904 0.1758612901 0.2679305428
+ 0.3280538990 0.3413673743
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="363" k_x="-0.22222222" k_y="0.00000000" k_z="0.00000000">
+ -0.2055017685 0.0811877159 0.1760276453 0.1883647213 0.2815415343
+ 0.3261703829 0.3372499928
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="364" k_x="-0.11111111" k_y="0.00000000" k_z="0.00000000">
+ -0.2226043914 0.1562677019 0.1907802041 0.2045970989 0.2967189538
+ 0.3084579282 0.3166813973
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="365" k_x="0.00000000" k_y="0.00000000" k_z="0.00000000">
+ -0.2284289281 0.1983107292 0.2039019575 0.2159939399 0.2939944173
+ 0.3007564730 0.3042680690
+ </eigenvaluesAt>
+ </eigenvalues>
+ <bandgap value="0.3267387870" units="eV"/>
+ <sumValenceSingleParticleEnergies value="0.1764462867" units="Htr"/>
+ <FermiEnergy value="0.2212693408" units="Htr"/>
+ <valenceDensity>
+ <mtCharges spin="1">
+ <mtCharge atomType=" 1" total=" 2.1511861" s=" 0.8904965" p=" 1.1709442" d=" 0.0821160" f=" 0.0060260"/>
+ <mtCharge atomType=" 2" total=" 2.1511861" s=" 0.8904965" p=" 1.1709442" d=" 0.0821160" f=" 0.0060260"/>
+ </mtCharges>
+ <spinDependentCharge spin="1" total=" 8.0000000" interstitial=" 3.6976278" mtSpheres=" 4.3023722"/>
+ <totalCharge value=" 8.0000000000"/>
+ </valenceDensity>
+ <coreStates atomType=" 1" atomicNumber=" 14" spin="1" kinEnergy=" 285.3723655829" eigValSum=" -158.3997952077" lostElectrons=" 0.001789">
+ <state n=" 1" l=" 0" j=" 0.5" energy=" -65.2037069333" weight=" 2.0000000000"/>
+ <state n=" 2" l=" 0" j=" 0.5" energy=" -4.7107429904" weight=" 2.0000000000"/>
+ <state n=" 2" l=" 1" j=" 0.5" energy=" -3.1109781330" weight=" 2.0000000000"/>
+ <state n=" 2" l=" 1" j=" 1.5" energy=" -3.0872347735" weight=" 4.0000000000"/>
+ </coreStates>
+ <coreStates atomType=" 2" atomicNumber=" 14" spin="1" kinEnergy=" 285.3723655944" eigValSum=" -158.3997952718" lostElectrons=" 0.001789">
+ <state n=" 1" l=" 0" j=" 0.5" energy=" -65.2037069403" weight=" 2.0000000000"/>
+ <state n=" 2" l=" 0" j=" 0.5" energy=" -4.7107429967" weight=" 2.0000000000"/>
+ <state n=" 2" l=" 1" j=" 0.5" energy=" -3.1109781393" weight=" 2.0000000000"/>
+ <state n=" 2" l=" 1" j=" 1.5" energy=" -3.0872347798" weight=" 4.0000000000"/>
+ </coreStates>
+ <allElectronCharges>
+ <spinDependentCharge spin="1" total=" 28.0000000" interstitial=" 3.7011052" mtSpheres=" 24.2988948"/>
+ <totalCharge value=" 28.0000000000"/>
+ </allElectronCharges>
+ <totalForcesOnRepresentativeAtoms units="Htr/bohr">
+ <forceTotal atomType=" 1" x=" 1.291839" y=" 1.291839" z=" 1.291839" F_x=" -0.01024640" F_y=" -0.00663475" F_z=" -0.00275556"/>
+ <forceTotal atomType=" 2" x=" -1.369349" y=" -1.343512" z=" -1.317676" F_x=" 0.01024644" F_y=" 0.00663476" F_z=" 0.00275557"/>
+ </totalForcesOnRepresentativeAtoms>
+ <totalEnergy value=" -580.0715443341" units="Htr">
+ <sumOfEigenvalues value=" -316.6231441927">
+ <coreElectrons value=" -316.7995904794"/>
+ <valenceElectrons value=" 0.1764462867"/>
+ </sumOfEigenvalues>
+ <densityCoulombPotentialIntegral value=" -844.4026100970"/>
+ <densityEffectivePotentialIntegral value=" -898.3127842006"/>
+ <chargeDenXCDenIntegral value=" -41.7445141069"/>
+ <FockExchangeEnergyValence value=" 0.0000000000"/>
+ <FockExchangeEnergyCore value=" 0.0000000000"/>
+ <atomTypeDependentContributions atomType="1">
+ <electronNucleiInteractionDifferentMTs value=" 342.2718666296"/>
+ <MadelungTerm value=" -6.6358159877"/>
+ </atomTypeDependentContributions>
+ <atomTypeDependentContributions atomType="2">
+ <electronNucleiInteractionDifferentMTs value=" 342.2718665524"/>
+ <MadelungTerm value=" -6.6358160169"/>
+ </atomTypeDependentContributions>
+ <tkbTimesEntropy value=" 0.0000001998"/>
+ <freeEnergy value=" -580.0715445339"/>
+ <extrapolationTo0K value=" -580.0715444340"/>
+ </totalEnergy>
+ <densityConvergence units="me/bohr^3">
+ <chargeDensity spin="1" distance=" 0.0000000093"/>
+ </densityConvergence>
+ </iteration>
+ </scfLoop>
+ <endDateAndTime date="2016/08/17" time="19:43:41" zone="+0200"/>
+</fleurOutput>
diff --git a/tests/data/parsers/fleur/out.xml b/tests/data/parsers/fleur/out.xml
new file mode 100644
index 0000000000000000000000000000000000000000..196eb5a3240b6cc688b0af5f155fc2cf00eca16f
--- /dev/null
+++ b/tests/data/parsers/fleur/out.xml
@@ -0,0 +1,30968 @@
+<?xml version="1.0" encoding="UTF-8" standalone="no"?>
+<fleurOutput fleurOutputVersion="0.27">
+ <programVersion version="fleur 27">
+ <targetComputerArchitectures>APC</targetComputerArchitectures>
+ <precision type="DOUBLE"/>
+ <targetStructureClass>noInversionSymmetry noSpinOrbitCoupling</targetStructureClass>
+ </programVersion>
+ <startDateAndTime date="2016/08/17" time="18:45:24" zone="+0200"/>
+ <inputData>
+ <comment>
+ alpha Si
+ </comment>
+ <calculationSetup>
+ <cutoffs Kmax="3.70000000" Gmax="11.07772533" GmaxXC="9.30000000" numbands="0"/>
+ <scfLoop itmax="20" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
+ <coreElectrons ctail="T" frcor="F" kcrel="0"/>
+ <magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
+ <soc theta=".00000000" phi=".00000000" l_soc="F" spav="F" off="F" soc66="T"/>
+ <nocoParams l_ss="F" l_mperp="F" l_constr="F" l_disp="F" sso_opt="FFF" mix_b=".00000000" thetaJ=".00000000" nsh="0">
+ <qss>.000000000000000 .000000000000000 .000000000000000</qss>
+ </nocoParams>
+ <expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
+ <geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
+ <bzIntegration valenceElectrons="8.00000000" mode="hist" fermiSmearingEnergy=".00100000">
+ <kPointList posScale="1.00000000" weightScale="1.00000000" count="365">
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+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="325" k_x="0.44444444" k_y="0.44444444" k_z="0.00000000">
+ -0.1088109508 -0.0469529244 0.1040854417 0.1061638050 0.2287135973
+ 0.2435822603 0.5447597925
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="326" k_x="0.33333333" k_y="0.44444444" k_z="0.00000000">
+ -0.1329492301 -0.0164315991 0.0924522111 0.1144994007 0.2433488319
+ 0.2808552730 0.4789202902
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="327" k_x="0.22222222" k_y="0.44444444" k_z="0.00000000">
+ -0.1478342828 -0.0081803776 0.0961961801 0.1313372984 0.2679550333
+ 0.3583894841 0.3965333635
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="328" k_x="0.11111111" k_y="0.44444444" k_z="0.00000000">
+ -0.1531180070 -0.0246944568 0.1340050040 0.1529364664 0.2862859185
+ 0.3300609707 0.3581037322
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="329" k_x="0.00000000" k_y="0.44444444" k_z="0.00000000">
+ -0.1496355370 -0.0402699007 0.1585480071 0.1696018720 0.2613375478
+ 0.3242983628 0.3373924721
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="330" k_x="-0.11111111" k_y="0.44444444" k_z="0.00000000">
+ -0.1391958935 -0.0456123191 0.1251751304 0.1575204567 0.2860616734
+ 0.3305715762 0.3491945305
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="331" k_x="0.22222222" k_y="0.55555556" k_z="0.00000000">
+ -0.1237541068 -0.0426120643 0.0775163813 0.1368618703 0.2733479112
+ 0.3880571854 0.3997612686
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="332" k_x="0.33333333" k_y="0.55555556" k_z="0.00000000">
+ -0.1037310634 -0.0496221932 0.0601260336 0.1183559014 0.2508966351
+ 0.3384973074 0.4680061015
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="333" k_x="0.55555556" k_y="0.44444444" k_z="0.00000000">
+ -0.0797069923 -0.0761695291 0.0821269453 0.1075245503 0.2381420462
+ 0.2660121944 0.5396184771
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="334" k_x="0.44444444" k_y="0.33333333" k_z="0.00000000">
+ -0.1332507806 -0.0153940810 0.0914734540 0.1145567884 0.2435530798
+ 0.2808917619 0.4779590345
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="335" k_x="0.33333333" k_y="0.33333333" k_z="0.00000000">
+ -0.1597626737 0.0220469561 0.1179574327 0.1202927609 0.2336958757
+ 0.2801913489 0.4693869229
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="336" k_x="0.22222222" k_y="0.33333333" k_z="0.00000000">
+ -0.1768836604 0.0450932338 0.1227407138 0.1352402640 0.2605429340
+ 0.3218519161 0.4058558811
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="337" k_x="0.11111111" k_y="0.33333333" k_z="0.00000000">
+ -0.1832002399 0.0328902598 0.1481498979 0.1577644529 0.2911707328
+ 0.3327862053 0.3675833891
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="338" k_x="0.00000000" k_y="0.33333333" k_z="0.00000000">
+ -0.1784924903 0.0103709774 0.1650204568 0.1761115681 0.2687537587
+ 0.3292578936 0.3419631334
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="339" k_x="-0.11111111" k_y="0.33333333" k_z="0.00000000">
+ -0.1632374280 -0.0075255595 0.1242981999 0.1694485734 0.2925374045
+ 0.3360067195 0.3473858073
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="340" k_x="-0.22222222" k_y="0.33333333" k_z="0.00000000">
+ -0.1389087763 -0.0216078379 0.0711920857 0.1507413824 0.2870380134
+ 0.3836571282 0.3892937995
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="341" k_x="-0.33333333" k_y="0.33333333" k_z="0.00000000">
+ -0.1102472110 -0.0424668940 0.0469725420 0.1313175631 0.2652628192
+ 0.4170500638 0.4403967092
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="342" k_x="0.55555556" k_y="0.33333333" k_z="0.00000000">
+ -0.1046022408 -0.0479978366 0.0592550706 0.1184206712 0.2509729440
+ 0.3384772853 0.4665729145
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="343" k_x="0.44444444" k_y="0.22222222" k_z="0.00000000">
+ -0.1483646637 -0.0059982331 0.0942010832 0.1315324882 0.2680731504
+ 0.3584551603 0.3959969461
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="344" k_x="0.33333333" k_y="0.22222222" k_z="0.00000000">
+ -0.1770517133 0.0468632127 0.1207291976 0.1353017972 0.2607594543
+ 0.3222011557 0.4050095425
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="345" k_x="0.22222222" k_y="0.22222222" k_z="0.00000000">
+ -0.1975142375 0.0938233527 0.1446410571 0.1477188299 0.2544823228
+ 0.3360218479 0.3973801179
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="346" k_x="0.11111111" k_y="0.22222222" k_z="0.00000000">
+ -0.2071654117 0.1015827420 0.1635571317 0.1722937919 0.2867322621
+ 0.3331548520 0.3599284483
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="347" k_x="0.00000000" k_y="0.22222222" k_z="0.00000000">
+ -0.2053771966 0.0794512972 0.1773348436 0.1887967851 0.2825151270
+ 0.3269508752 0.3373968928
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="348" k_x="-0.11111111" k_y="0.22222222" k_z="0.00000000">
+ -0.1922747314 0.0549112800 0.1330234101 0.1860561945 0.3040414662
+ 0.3324710826 0.3471342740
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="349" k_x="-0.22222222" k_y="0.22222222" k_z="0.00000000">
+ -0.1688861135 0.0238483542 0.0850180469 0.1699537592 0.3054091931
+ 0.3628958747 0.3757676739
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="350" k_x="-0.33333333" k_y="0.22222222" k_z="0.00000000">
+ -0.1393243726 -0.0201767002 0.0700876357 0.1509197782 0.2870757818
+ 0.3822313763 0.3881681690
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="351" k_x="0.55555556" k_y="0.22222222" k_z="0.00000000">
+ -0.1248460094 -0.0401131535 0.0759100831 0.1370879950 0.2734406558
+ 0.3866839143 0.3978923578
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="352" k_x="0.44444444" k_y="0.11111111" k_z="0.00000000">
+ -0.1538648330 -0.0224662995 0.1322024080 0.1533033149 0.2857761273
+ 0.3300897308 0.3559804443
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="353" k_x="0.33333333" k_y="0.11111111" k_z="0.00000000">
+ -0.1834838429 0.0348985218 0.1464495134 0.1575213834 0.2905219121
+ 0.3333840298 0.3655590102
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="354" k_x="0.22222222" k_y="0.11111111" k_z="0.00000000">
+ -0.2072516845 0.1037779440 0.1625153422 0.1707328154 0.2866273050
+ 0.3336713893 0.3587839844
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="355" k_x="0.11111111" k_y="0.11111111" k_z="0.00000000">
+ -0.2206445337 0.1619282447 0.1801156412 0.1857288271 0.2830435415
+ 0.3333573780 0.3341428141
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="356" k_x="0.00000000" k_y="0.11111111" k_z="0.00000000">
+ -0.2225777066 0.1541122585 0.1925836931 0.2053090587 0.2979984561
+ 0.3082433399 0.3160022995
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="357" k_x="-0.11111111" k_y="0.11111111" k_z="0.00000000">
+ -0.2129352639 0.1189590198 0.1560489174 0.2012021258 0.3096299049
+ 0.3188886819 0.3241159724
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="358" k_x="-0.22222222" k_y="0.11111111" k_z="0.00000000">
+ -0.1923872462 0.0561617438 0.1317578003 0.1863882123 0.3033943487
+ 0.3311124360 0.3471602575
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="359" k_x="-0.33333333" k_y="0.11111111" k_z="0.00000000">
+ -0.1636730308 -0.0058221546 0.1228306599 0.1699366543 0.2919967812
+ 0.3348781642 0.3462437735
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="360" k_x="-0.44444444" k_y="0.11111111" k_z="0.00000000">
+ -0.1403072605 -0.0431545755 0.1235532802 0.1580170992 0.2855939211
+ 0.3302639162 0.3472241284
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="361" k_x="-0.44444444" k_y="0.00000000" k_z="0.00000000">
+ -0.1505950404 -0.0379856235 0.1575877430 0.1694336995 0.2605801833
+ 0.3230691265 0.3367668209
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="362" k_x="-0.33333333" k_y="0.00000000" k_z="0.00000000">
+ -0.1788657422 0.0121492976 0.1639590914 0.1758612911 0.2679305430
+ 0.3280538995 0.3413673748
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="363" k_x="-0.22222222" k_y="0.00000000" k_z="0.00000000">
+ -0.2055017685 0.0811877165 0.1760276463 0.1883647223 0.2815415346
+ 0.3261703836 0.3372499935
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="364" k_x="-0.11111111" k_y="0.00000000" k_z="0.00000000">
+ -0.2226043914 0.1562677027 0.1907802051 0.2045970999 0.2967189543
+ 0.3084579289 0.3166813980
+ </eigenvaluesAt>
+ <eigenvaluesAt spin="1" ikpt="365" k_x="0.00000000" k_y="0.00000000" k_z="0.00000000">
+ -0.2284289281 0.1983107302 0.2039019585 0.2159939409 0.2939944180
+ 0.3007564737 0.3042680696
+ </eigenvaluesAt>
+ </eigenvalues>
+ <bandgap value="0.3267387660" units="eV"/>
+ <sumValenceSingleParticleEnergies value="0.1764462911" units="Htr"/>
+ <FermiEnergy value="0.2212693414" units="Htr"/>
+ <valenceDensity>
+ <mtCharges spin="1">
+ <mtCharge atomType=" 1" total=" 2.1511861" s=" 0.8904965" p=" 1.1709442" d=" 0.0821160" f=" 0.0060260"/>
+ <mtCharge atomType=" 2" total=" 2.1511861" s=" 0.8904965" p=" 1.1709442" d=" 0.0821160" f=" 0.0060260"/>
+ </mtCharges>
+ <spinDependentCharge spin="1" total=" 8.0000000" interstitial=" 3.6976278" mtSpheres=" 4.3023722"/>
+ <totalCharge value=" 8.0000000000"/>
+ </valenceDensity>
+ <coreStates atomType=" 1" atomicNumber=" 14" spin="1" kinEnergy=" 285.3723655831" eigValSum=" -158.3997952077" lostElectrons=" 0.001789">
+ <state n=" 1" l=" 0" j=" 0.5" energy=" -65.2037069333" weight=" 2.0000000000"/>
+ <state n=" 2" l=" 0" j=" 0.5" energy=" -4.7107429904" weight=" 2.0000000000"/>
+ <state n=" 2" l=" 1" j=" 0.5" energy=" -3.1109781330" weight=" 2.0000000000"/>
+ <state n=" 2" l=" 1" j=" 1.5" energy=" -3.0872347735" weight=" 4.0000000000"/>
+ </coreStates>
+ <coreStates atomType=" 2" atomicNumber=" 14" spin="1" kinEnergy=" 285.3723655946" eigValSum=" -158.3997952718" lostElectrons=" 0.001789">
+ <state n=" 1" l=" 0" j=" 0.5" energy=" -65.2037069403" weight=" 2.0000000000"/>
+ <state n=" 2" l=" 0" j=" 0.5" energy=" -4.7107429967" weight=" 2.0000000000"/>
+ <state n=" 2" l=" 1" j=" 0.5" energy=" -3.1109781393" weight=" 2.0000000000"/>
+ <state n=" 2" l=" 1" j=" 1.5" energy=" -3.0872347798" weight=" 4.0000000000"/>
+ </coreStates>
+ <allElectronCharges>
+ <spinDependentCharge spin="1" total=" 28.0000000" interstitial=" 3.7011052" mtSpheres=" 24.2988948"/>
+ <totalCharge value=" 28.0000000000"/>
+ </allElectronCharges>
+ <totalEnergy value=" -580.0715443305" units="Htr">
+ <sumOfEigenvalues value=" -316.6231441884">
+ <coreElectrons value=" -316.7995904795"/>
+ <valenceElectrons value=" 0.1764462911"/>
+ </sumOfEigenvalues>
+ <densityCoulombPotentialIntegral value=" -844.4026100962"/>
+ <densityEffectivePotentialIntegral value=" -898.3127841991"/>
+ <chargeDenXCDenIntegral value=" -41.7445141069"/>
+ <FockExchangeEnergyValence value=" 0.0000000000"/>
+ <FockExchangeEnergyCore value=" 0.0000000000"/>
+ <atomTypeDependentContributions atomType="1">
+ <electronNucleiInteractionDifferentMTs value=" 342.2718666299"/>
+ <MadelungTerm value=" -6.6358159873"/>
+ </atomTypeDependentContributions>
+ <atomTypeDependentContributions atomType="2">
+ <electronNucleiInteractionDifferentMTs value=" 342.2718665526"/>
+ <MadelungTerm value=" -6.6358160165"/>
+ </atomTypeDependentContributions>
+ <tkbTimesEntropy value=" 0.0000001998"/>
+ <freeEnergy value=" -580.0715445303"/>
+ <extrapolationTo0K value=" -580.0715444304"/>
+ </totalEnergy>
+ <densityConvergence units="me/bohr^3">
+ <chargeDensity spin="1" distance=" 0.0000000575"/>
+ </densityConvergence>
+ </iteration>
+ </scfLoop>
+ <endDateAndTime date="2016/08/17" time="19:33:57" zone="+0200"/>
+</fleurOutput>
diff --git a/tests/data/parsers/fleur/sym.out b/tests/data/parsers/fleur/sym.out
new file mode 100644
index 0000000000000000000000000000000000000000..27bfd48fd13d9c2691ea16cc771460f804028433
--- /dev/null
+++ b/tests/data/parsers/fleur/sym.out
@@ -0,0 +1,5 @@
+ 1 1 T ! nop,nop2,symor
+! 1
+ 1 0 0 0.00000
+ 0 1 0 0.00000
+ 0 0 1 0.00000
diff --git a/tests/data/parsers/molcas/.gitignore b/tests/data/parsers/molcas/.gitignore
new file mode 100644
index 0000000000000000000000000000000000000000..c09a7ba9df9dd760a094047e587579d8c9e18e8f
--- /dev/null
+++ b/tests/data/parsers/molcas/.gitignore
@@ -0,0 +1,2 @@
+*.json
+*.annotate
diff --git a/tests/data/parsers/molcas/test000.input.out b/tests/data/parsers/molcas/test000.input.out
new file mode 100644
index 0000000000000000000000000000000000000000..125752a192cd72dec00f47cca02256434454257d
--- /dev/null
+++ b/tests/data/parsers/molcas/test000.input.out
@@ -0,0 +1,1805 @@
+ License is going to expire in 1071 days on Friday Septempber 13rd, 2019
+ This copy of MOLCAS is licensed to Carmen Sousa
+
+ ^^^^^ M O L C A S
+ ^^^^^^^ version 7.8 patchlevel 047
+ ^^^^^ ^^^^^^^
+ ^^^^^^^ ^^^ ^^^
+ ^^^^^^^ ^^^^ ^^^
+ ^^^ ^^^ ^^^^ ^^^
+ ^^^ ^^^^ ^^^ ^^^
+ ^^^ ^^ ^^^^^ ^^ ^^^^
+ ^^^^ ^^^^ ^ ^^^
+ ^ ^^^ ^^^^ ^^^^ ^
+ ^ ^^^^ ^^ ^^^^ ^
+ ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^
+ ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^
+ ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^
+ ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^
+ ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^
+ ^^^^^^^^^^^^^ ^^^ ^^^^
+ ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^
+ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^
+ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^
+ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^
+ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^
+ ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^
+ ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^
+ ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^
+ ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^
+ ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^
+ ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^
+ ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^
+ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+ ^^^^^^^^^^^^^^^^^^^^^^^^^^
+ ^^^^^^^^^^^^^^^^^^^^
+ ^^^^^^^^^^^^
+ ^^^^^^
+
+ Copyright, all rights, reserved:
+ Permission is hereby granted to use
+ but not to reproduce or distribute any part of this
+ program. The use is restricted to research purposes only.
+ Lund University Sweden, 2010.
+
+ For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide.
+
+
+
+ -------------------------------------------------------------------
+ |
+ | Project = test000.input
+ | Submitted from = /home/g4rosendo/molcas
+ | Scratch area = /scratch/g4rosendo/test000.input.13491
+ | Save outputs to = /home/g4rosendo/molcas
+ | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/
+ |
+ | Scratch area is empty
+ |
+ | MOLCAS_ISDEV = PRODUCTION
+ | MOLCAS_CPUS = 8
+ | MOLCAS_COLOR = NO
+ |
+ -------------------------------------------------------------------
+--- Start Module: auto at Fri Oct 7 14:24:41 2016
+
+++ --------- Input file ---------
+
+ >export MOLCAS_PRINT=VERBOSE
+ &GATEWAY
+ coord
+ 2
+ angstrom
+ H 0.350000000 0.000000000 0.000000000
+ H -0.350000000 0.000000000 0.000000000
+ basis
+ H.DZ....
+ &SEWARD
+ &SCF
+ Title
+ H2, DZ Basis set
+ &RASSCF
+ Title
+ H2, DZ Basis set
+ nActEl
+ 2 0 0
+ Ras2
+ 1 1 0 0 0 0 0 0
+ &ALASKA
+ &SLAPAF
+ &CASPT2
+
+-- ----------------------------------
+
+--- Start Module: gateway at Fri Oct 7 14:24:42 2016
+
+
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+ MOLCAS executing module GATEWAY with 2000 MB of memory
+ at 14:24:42 Fri Oct 7 2016
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+
+ Found SYMMETRY generators: x y z
+
+
+ Basis Set 1 Label: H.DZ
+ Basis set is read from library:basis_library
+ Basis Set Reference(s):
+ H. Horn, Aug. 91
+ H (4s) -> [2s]
+
+
+
+
+ Symmetry information:
+ ---------------------
+
+
+
+ --- Group Generators ---
+ Reflection in the yz-plane
+ Reflection in the xz-plane
+ Reflection in the xy-plane
+
+
+ Character Table for D2h
+
+ E s(yz) s(xz) C2(z) s(xy) C2(y) C2(x) i
+ ag 1 1 1 1 1 1 1 1
+ b3u 1 -1 1 -1 1 -1 1 -1 x
+ b2u 1 1 -1 -1 1 1 -1 -1 y
+ b1g 1 -1 -1 1 1 -1 -1 1 xy, Rz
+ b1u 1 1 1 1 -1 -1 -1 -1 z
+ b2g 1 -1 1 -1 -1 1 -1 1 xz, Ry
+ b3g 1 1 -1 -1 -1 -1 1 1 yz, Rx
+ au 1 -1 -1 1 -1 1 1 -1 I
+
+ Basis set label:H.DZ.....
+
+ Valence basis set:
+ ==================
+ Associated Effective Charge 1.000000 au
+ Associated Actual Charge 1.000000 au
+ Nuclear Model: Point charge
+
+
+ Shell nPrim nBasis Cartesian Spherical Contaminant
+ s 4 2 X
+
+ Label Cartesian Coordinates / Bohr
+
+ H1 0.6614041436 0.0000000000 0.0000000000
+
+
+ Molecular structure info:
+ -------------------------
+
+
+ ************************************************
+ **** Cartesian Coordinates / Bohr, Angstrom ****
+ ************************************************
+
+ Center Label x y z x y z
+ 1 H1 0.661404 0.000000 0.000000 0.350000 0.000000 0.000000
+ 2 H1 -0.661404 0.000000 0.000000 -0.350000 0.000000 0.000000
+
+
+ Rigid rotor info:
+ -----------------
+
+
+
+ Total mass (a) : 2.01565
+
+ Center of mass
+ X Y Z
+ 0.00000 0.00000 0.00000
+
+ Reference system based on center of mass
+ Coordinates and Masses of Atoms, in au and a
+ X Y Z Mass
+ 0.66140 0.00000 0.00000 1.00782
+ -0.66140 0.00000 0.00000 1.00782
+
+ The Moment of Inertia Tensor / au
+ X Y Z
+ X 0.0000E+00
+ Y 0.0000E+00 0.1607E+04
+ Z 0.0000E+00 0.0000E+00 0.1607E+04
+
+ The Principal Axis and Moment of Inertia (au)
+ Eigenvalues :0.1607E+04 0.1607E+04 0.0000E+00
+ X' Y' Z'
+ Eigenvectors:
+ X 0.0000E+00 0.0000E+00 0.1000E+01
+ Y 0.1000E+01 0.0000E+00 0.0000E+00
+ Z 0.0000E+00 0.1000E+01 0.0000E+00
+
+ The Rotational Constants
+ (cm-1) (GHz)
+ 68.272 2046.756
+ 68.272 2046.756
+
+
+ *******************************************
+ * *
+ * R I G I D - R O T O R A N A L Y S I S *
+ * *
+ *******************************************
+
+ j(Max): 5
+
+ Rotor Type: Linear Rotor
+ Asymmetry parameter: -1.000
+ Prolate = -1
+ Oblate = 1
+
+
+ Rotational energies / cm-1
+
+ E(J= 0) = 0.000
+
+ E(J= 1) = 136.545
+
+ E(J= 2) = 409.635
+
+ E(J= 3) = 819.269
+
+ E(J= 4) = 1365.448
+
+ E(J= 5) = 2048.173
+
+
+
+ Primitive basis info:
+ ---------------------
+
+
+
+ *****************************************************
+ ******** Primitive Basis Functions (Valence) ********
+ *****************************************************
+
+
+ Basis set:H.DZ.....
+
+ Type
+ s
+ No. Exponent Contraction Coefficients
+ 1 0.130107010D+02 0.019682 0.000000
+ 2 0.196225720D+01 0.137965 0.000000
+ 3 0.444537960D+00 0.478319 0.000000
+ 4 0.121949620D+00 0.000000 1.000000
+
+ Number of primitives 8
+ Number of basis functions 4
+
+
+ SO/AO info:
+ -----------
+
+
+ **************************************************
+ ******** Symmetry adapted Basis Functions ********
+ **************************************************
+
+
+ Irreducible representation : ag
+ Basis function(s) of irrep:
+
+ Basis Label Type Center Phase
+ 1 H1 1s 1 1 2 1
+ 2 H1 1s 1 1 2 1
+
+ Irreducible representation : b3u
+ Basis function(s) of irrep: x
+
+ Basis Label Type Center Phase
+ 3 H1 1s 1 1 2 -1
+ 4 H1 1s 1 1 2 -1
+
+ Basis set specifications :
+ Symmetry species ag b3u b2u b1g b1u b2g b3g au
+ Basis functions 2 2 0 0 0 0 0 0
+
+
+ Nuclear Potential Energy 0.75596744 au
+
+
+--- Stop Module: gateway at Fri Oct 7 14:24:42 2016 /rc=0 ---
+--- Start Module: seward at Fri Oct 7 14:24:42 2016
+
+
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+ MOLCAS executing module SEWARD with 2000 MB of memory
+ at 14:24:42 Fri Oct 7 2016
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+
+ SEWARD will generate:
+ Multipole Moment integrals up to order 2
+ Kinetic Energy integrals
+ Nuclear Attraction integrals (point charge)
+ One-Electron Hamiltonian integrals
+ Two-Electron Repulsion integrals
+
+ Integrals are discarded if absolute value <: 0.10E-12
+ Integral cutoff threshold is set to <: 0.10E-11
+
+ Unitary symmetry adaptation
+
+
+ SO/AO info:
+ -----------
+
+
+ **************************************************
+ ******** Symmetry adapted Basis Functions ********
+ **************************************************
+
+
+ Irreducible representation : ag
+ Basis function(s) of irrep:
+
+ Basis Label Type Center Phase
+ 1 H1 1s 1 1 2 1
+ 2 H1 1s 1 1 2 1
+
+ Irreducible representation : b3u
+ Basis function(s) of irrep: x
+
+ Basis Label Type Center Phase
+ 3 H1 1s 1 1 2 -1
+ 4 H1 1s 1 1 2 -1
+
+ Basis set specifications :
+ Symmetry species ag b3u b2u b1g b1u b2g b3g au
+ Basis functions 2 2 0 0 0 0 0 0
+
+
+ Nuclear Potential Energy 0.75596744 au
+
+
+ Basis set specifications :
+ Symmetry species ag b3u b2u b1g b1u b2g b3g au
+ Basis functions 2 2 0 0 0 0 0 0
+
+
+ SEWARD will use a sorting area of 32768 Words(Real*8) in the first phase (= 4 bins).
+ SEWARD will use a sorting area of 16 Words(Real*8) in the second phase.
+
+
+ Integrals are written in MOLCAS2 format
+ Number of integrals written on Disk = 43
+ Number of nonzero integrals = 112
+ Packing accuracy = 0.1000E-11
+ Highest disk address written 2116
+ Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk
+
+ Input file to MOLDEN was generated!
+
+
+ I/O statistics
+ --------------
+
+ Unit Name Xtent pages MBytes pages MBytes
+ (MBytes) in in out out
+ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+ 2 ONEINT 0.98 0.00 1.95 0.04 18.56
+ 11 RUNFILE 0.06 0.01 0.05 0.01 0.05
+ 22 RYSRW 0.39 0.01 0.06 0.00 0.00
+ 40 ORDINT 1.03 0.01 2.00 0.02 2.16
+ 50 TEMP01 0.50 0.00 0.50 0.01 0.52
+ 77 ONEINT 0.98 0.00 1.95 0.00 0.00
+ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+ Total 0.03 6.51 0.07 21.28
+ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+
+
+ CPU times:
+ 1
+ k4 0.00
+ k2 0.00
+ Seward 0.09
+ Communication 0.00
+
+ Elapsed times:
+ 1
+ k4 0.00
+ k2 0.00
+ Seward 0.33
+ Communication 0.00
+
+ Task statistic:
+ 1
+ Tasks 1.
+ SO_ShlQ 1.
+
+--- Stop Module: seward at Fri Oct 7 14:24:43 2016 /rc=0 ---
+***
+--- Start Module: scf at Fri Oct 7 14:24:43 2016
+
+
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+ MOLCAS executing module SCF with 2000 MB of memory
+ at 14:24:44 Fri Oct 7 2016
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+
+Input section
+ Header of the integral files:
+
+ Integrals generated by seward 4.2.0 , Fri Oct 7 14:24:43 2016
+
+
+ *****************************************************************************************************************************
+ * *
+ * H2, DZ Basis set *
+ * *
+ *****************************************************************************************************************************
+
+
+ Cartesian coordinates in Angstrom:
+ --------------------------------------------
+ No. Label X Y Z
+ --------------------------------------------
+ 1 H1 0.35000 0.00000 0.00000
+ 2 H1 -0.35000 0.00000 0.00000
+ --------------------------------------------
+ Nuclear repulsion energy = 0.755967
+
+
+ Orbital specifications :
+ Symmetry species 1 2 3 4 5 6 7 8
+ ag b3u b2u b1g b1u b2g b3g au
+ Frozen orbitals 0 0 0 0 0 0 0 0
+ Occupied orbitals 1 0 0 0 0 0 0 0
+ Secondary orbitals 1 2 0 0 0 0 0 0
+ Deleted orbitals 0 0 0 0 0 0 0 0
+ Total number of orbitals 2 2 0 0 0 0 0 0
+ Number of basis functions 2 2 0 0 0 0 0 0
+
+ Molecular charge 0.000
+
+ SCF Algorithm: Conventional
+ Minimized density differences are used
+ Number of density matrices in core 400
+ Maximum number of NDDO SCF iterations 400
+ Maximum number of HF SCF iterations 400
+ Threshold for SCF energy change 0.10E-08
+ Threshold for density matrix 0.10E-03
+ Threshold for Fock matrix 0.15E-03
+ Threshold for linear dependence 0.10E-04
+ Threshold at which DIIS is turned on 0.15E+00
+ Threshold at which QNR/C2DIIS is turned on 0.15E+00
+ Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04
+ DIIS extrapolation of the SCF procedure
+ All orbitals punched on: SCFORB
+
+ Input vectors read from INPORB
+ Orbital file label: *Guess orbitals
+
+
+Convergence information
+ SCF iterations: Energy and convergence statistics
+
+Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time
+ Energy Energy Energy Change Delta Norm
+ in Sec.
+ 1 -1.10953766 -2.47844000 0.61293490 0.00E+00 0.14E+00* 0.77E-01* 0.84E+00 0.17E+01 NoneDa 0.
+ 2 -1.12233194 -2.53563585 0.65733647 -0.13E-01* 0.26E-01* 0.14E-01* 0.19E+00 0.42E-01 Damp 0.
+ 3 -1.12274989 -2.54402697 0.66530963 -0.42E-03* 0.24E-02* 0.14E-01* 0.43E-02 0.49E-02 QNRc2D 0.
+ 4 -1.12276488 -2.54554602 0.66681369 -0.15E-04* 0.58E-03* 0.50E-03* 0.38E-16 0.63E-16 QNRc2D 0.
+ 5 -1.12276546 -2.54590502 0.66717212 -0.58E-06* 0.50E-06 0.43E-06 0.14E-15 0.31E-15 QNRc2D 0.
+ 6 -1.12276546 -2.54590533 0.66717243 -0.43E-12 0.22E-06 0.70E-09 0.92E-16 0.77E-16 QNRc2D 0.
+
+ Convergence after 6 Macro Iterations and 0 additional LS Iterations...
+
+
+
+ This job can be restarted with the RESTART option!
+
+ *****************************************************************************************************************************
+ * *
+ * SCF/KS-DFT Program, Final results *
+ * Molcas version 7.8 *
+ * *
+ * *
+ * Final Results *
+ * *
+ *****************************************************************************************************************************
+
+ Total SCF energy -1.1227654600
+ One-electron energy -2.5459053307
+ Two-electron energy 0.6671724265
+ Nuclear repulsion energy 0.7559674442
+ Kinetic energy (interpolated) 1.1300282878
+ Virial theorem 0.9935728796
+ Total spin, S(S+1) 0.0000000000
+ Total spin, S 0.0000000000
+ Max non-diagonal density matrix element 0.0000000000
+ Max non-diagonal Fock matrix element 0.0000000007
+
+ All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed
+
+
+ Molecular orbitals:
+ -------------------
+
+ Title: SCF orbitals
+
+
+ Molecular orbitals for symmetry species 1: ag
+
+ Orbital 1 2
+ Energy -0.6058 0.4683
+ Occ. No. 2.0000 0.0000
+
+ 1 H1 1s 0.5978 -0.9749
+ 2 H1 1s 0.2214 1.0272
+
+ Molecular orbitals for symmetry species 2: b3u
+
+ Orbital 1
+ Energy 0.2048
+ Occ. No. 0.0000
+
+ 1 H1 1s -0.1880
+ 2 H1 1s -2.9276
+
+
+
+ Molecular Charges:
+ ------------------
+
+
+
+ Mulliken charges per center and basis function type
+ ---------------------------------------------------
+
+ H1
+ 1s 1.0000
+ Total 1.0000
+
+ N-E 0.0000
+
+ Total electronic charge= 2.000000
+
+ Total charge= 0.000000
+
+ Mulliken Bond Order analysis
+ ----------------------------
+ Only bonds with order larger than 0.500 are printed
+
+ Atom A - Generator Atom B - Generator Bond Order
+ H1 :E H1 :x 1.000
+
+
+ Expectation values of various operators
+
+
+ Molecular Properties:
+ ---------------------
+
+
+
+
+ 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000)
+ ----------------------------------------------------------------------------
+ Component
+ Total electronic -2.00000000
+ Total nuclear 2.00000000
+ Total 0.00000000
+
+
+ 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000)
+ ----------------------------------------------------------------------------
+ Component X Y Z
+ Total electronic 0.00000000 0.00000000 0.00000000
+ Total nuclear 0.00000000 0.00000000 0.00000000
+ Total 0.00000000 0.00000000 0.00000000
+ Total 0.00000000 0.00000000 0.00000000 Debye
+
+
+ 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000)
+ ----------------------------------------------------------------------------
+ Component XX XY XZ YY YZ ZZ
+ Total electronic -2.01787261 0.00000000 0.00000000 -1.43475543 0.00000000 -1.43475543
+ Total nuclear 0.87491088 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
+ Total -1.14296173 0.00000000 0.00000000 -1.43475543 0.00000000 -1.43475543
+
+
+
+ Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 0.00000000)
+ ----------------------------------------------------------------------------
+ Component XX XY XZ YY YZ ZZ
+ Total electronic -0.58311718 0.00000000 0.00000000 0.29155859 0.00000000 0.29155859
+ Total nuclear 0.87491088 0.00000000 0.00000000 -0.43745544 0.00000000 -0.43745544
+ Total 0.29179371 0.00000000 0.00000000 -0.14589685 0.00000000 -0.14589685
+
+
+ Statistics and timing
+ ---------------------
+
+ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+ Part of the program CPU fraction
+ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+ 1) Input processing : 0.00 0.00
+ 2) Wave function optimization : 0.01 0.10
+ Line Search Iterations (QNR steps) : 0.00 0.00
+ a ) calculation of the density : 0.00 0.00
+ b ) contraction with integrals : 0.00 0.00
+ c ) acceleration of convergence : 0.00 0.00
+ recursive BFGS (QNR steps) : 0.00 0.00
+ d ) solution to Roothaan-Hall equations : 0.00 0.00
+ d') rotate MOs C with U (QNR steps) : 0.00 0.00
+ U=exp(kap) : 0.00 0.00
+ via Taylor expansion (sin/cos) : 0.00 0.00
+ via transformation to Schur basis : 0.00 0.00
+ e') transf. Fck Mat. with C (QNR steps) : 0.00 0.00
+ f ) other calculations : 0.00 0.00
+ 3) Final processing (generation of outputs) : 0.06 0.60
+
+ T O T A L : 0.10
+ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+
+
+ Input file to MOLDEN was generated!
+
+
+ I/O statistics
+ --------------
+
+ Unit Name Xtent pages MBytes pages MBytes
+ (MBytes) in in out out
+ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+ 11 RUNFILE 0.06 0.01 0.05 0.00 0.00
+ 22 DNSMAX 0.00 0.00 0.00 0.00 0.00
+ 23 TWOHAX 0.00 0.00 0.00 0.00 0.00
+ 29 SOYVEC 0.00 0.00 0.00 0.01 0.00
+ 34 DNSMAT 0.00 0.00 0.00 0.00 0.00
+ 35 TWOHAM 0.00 0.00 0.00 0.00 0.00
+ 36 GRADIENT 0.00 0.00 0.00 0.01 0.00
+ 37 SODGRAD 0.00 0.00 0.00 0.01 0.00
+ 38 SOXVEC 0.00 0.00 0.00 0.01 0.00
+ 39 SODELTA 0.00 0.00 0.00 0.01 0.00
+ 40 ORDINT 1.03 0.02 6.03 0.00 0.03
+ 77 ONEINT 0.98 0.00 1.95 0.00 0.00
+ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+ Total 0.03 8.03 0.04 0.03
+ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+
+
+ CPU times:
+ 1
+ k4 0.00
+ k2 0.00
+ WfCtl 0.07
+ SCF 0.07
+ Communication 0.00
+
+ Elapsed times:
+ 1
+ k4 0.00
+ k2 0.00
+ WfCtl 0.15
+ SCF 0.23
+ Communication 0.00
+
+ Task statistic:
+ 1
+ Tasks 0.
+ SO_ShlQ 0.
+ Disksize 0.
+
+--- Stop Module: scf at Fri Oct 7 14:24:44 2016 /rc=0 ---
+***
+--- Start Module: rasscf at Fri Oct 7 14:24:45 2016
+
+
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+ MOLCAS executing module RASSCF with 2000 MB of memory
+ at 14:24:45 Fri Oct 7 2016
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+
+ Orbital specification was read from input.
+
+ Header of the ONEINT file:
+ --------------------------
+
+ Integrals generated by seward 4.2.0 , Fri Oct 7 14:24:43 2016
+
+
+ OrdInt status: non-squared
+
+
+ Cartesian coordinates in Angstrom:
+ --------------------------------------------
+ No. Label X Y Z
+ --------------------------------------------
+ 1 H1 0.35000 0.00000 0.00000
+ 2 H1 -0.35000 0.00000 0.00000
+ --------------------------------------------
+ Nuclear repulsion energy = 0.755967
+
+
+
+ Wave function specifications:
+ -----------------------------
+
+ Number of closed shell electrons 0
+ Number of electrons in active shells 2
+ Max number of holes in RAS1 space 0
+ Max nr of electrons in RAS3 space 0
+ Number of inactive orbitals 0
+ Number of active orbitals 2
+ Number of secondary orbitals 2
+ Spin quantum number 0.0
+ State symmetry 1
+
+
+ Orbital specifications:
+ -----------------------
+
+ Symmetry species 1 2 3 4 5 6 7 8
+ ag b3u b2u b1g b1u b2g b3g au
+ Frozen orbitals 0 0 0 0 0 0 0 0
+ Inactive orbitals 0 0 0 0 0 0 0 0
+ Active orbitals 1 1 0 0 0 0 0 0
+ RAS1 orbitals 0 0 0 0 0 0 0 0
+ RAS2 orbitals 1 1 0 0 0 0 0 0
+ RAS3 orbitals 0 0 0 0 0 0 0 0
+ Secondary orbitals 1 1 0 0 0 0 0 0
+ Deleted orbitals 0 0 0 0 0 0 0 0
+ Number of basis functions 2 2 0 0 0 0 0 0
+
+ CI expansion specifications:
+ ----------------------------
+
+ Number of configuration state fnc. 2
+ Number of determinants 2
+ Number of root(s) required 1
+ Root chosen for geometry opt. 1
+ CI root used 1
+ highest root included in the CI 1
+ max. size of the explicit Hamiltonian 2
+
+ Optimization specifications:
+ ----------------------------
+
+ RASSCF algorithm: Conventional
+ Maximum number of macro iterations 200
+ Maximum number of SX iterations 100
+ Threshold for RASSCF energy 0.100E-07
+ Threshold for max MO rotation 0.100E+00
+ Threshold for max BLB element 0.100E-03
+ Level shift parameter 0.500E+00
+ Make Quasi-Newton update
+ Orbitals from runfile: scf orbitals
+ Detected SCF orbitals
+ The MO-coefficients are taken from scf orbitals on runfile
+
+ Total molecular charge 0.00
+
+ ************************************************************************************************************************
+ * *
+ * Wave function control section *
+ * *
+ ************************************************************************************************************************
+
+
+ RASSCF iterations: Energy and convergence statistics
+ ----------------------------------------------------
+
+ Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min)
+ iter iter root energy change param element value shift minimum type update CPU
+ 1 1 3 1 -1.12542579 0.00E+00 -0.62E+00* 1 2 2 0.75E-02* 0.00 0.00 SX NO 0.00
+ 2 1 3 1 -1.14031708 -0.15E-01* -0.84E-01 1 2 1 0.11E-01* 0.00 0.00 SX NO 0.00
+ 3 1 3 1 -1.14099064 -0.67E-03* -0.37E-01 1 2 1 0.38E-02* 0.00 0.00 SX NO 0.00
+ 4 1 3 1 -1.14110847 -0.12E-03* -0.16E-01 1 2 1 0.13E-02* 0.00 0.00 SX NO 0.00
+ 5 1 3 1 -1.14112997 -0.21E-04* -0.12E-01 1 2 1 0.51E-03* 0.00 1.76 LS YES 0.00
+ 6 1 3 1 -1.14113484 -0.49E-05* -0.39E-03 1 2 1 -0.11E-03* 0.00 1.02 QN YES 0.00
+ 7 1 2 1 -1.14113485 -0.12E-07* -0.22E-04 1 2 1 -0.19E-04 0.00 1.13 QN YES 0.00
+ 8 1 2 1 -1.14113485 -0.21E-09 0.14E-05 1 2 1 -0.33E-06 0.00 1.01 QN YES 0.00
+ Convergence after 8 iterations
+ 9 1 2 1 -1.14113485 -0.12E-12 0.14E-05 1 2 1 -0.37E-08 0.00 1.01 QN YES 0.00
+
+ ************************************************************************************************************************
+ Wave function printout:
+ occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down)
+ ************************************************************************************************************************
+
+ Note: transformation to natural orbitals
+ has been made, which may change the order of the CSFs.
+
+ printout of CI-coefficients larger than 0.05 for root 1
+ energy= -1.141135
+ conf/sym 1 2 Coeff Weight
+ 1 2 0 0.99445 0.98892
+ 2 0 2 -0.10524 0.01108
+
+ Natural orbitals and occupation numbers for root 1
+ sym 1: 1.977847
+ sym 2: 0.022153
+
+ ************************************************************************************************************************
+ * *
+ * Final results *
+ * *
+ ************************************************************************************************************************
+
+
+ Wave function specifications:
+ -----------------------------
+
+ Number of closed shell electrons 0
+ Number of electrons in active shells 2
+ Max number of holes in RAS1 space 0
+ Max nr of electrons in RAS3 space 0
+ Number of inactive orbitals 0
+ Number of active orbitals 2
+ Number of secondary orbitals 2
+ Spin quantum number 0.0
+ State symmetry 1
+
+
+ Orbital specifications:
+ -----------------------
+
+ Symmetry species 1 2 3 4 5 6 7 8
+ ag b3u b2u b1g b1u b2g b3g au
+ Frozen orbitals 0 0 0 0 0 0 0 0
+ Inactive orbitals 0 0 0 0 0 0 0 0
+ Active orbitals 1 1 0 0 0 0 0 0
+ RAS1 orbitals 0 0 0 0 0 0 0 0
+ RAS2 orbitals 1 1 0 0 0 0 0 0
+ RAS3 orbitals 0 0 0 0 0 0 0 0
+ Secondary orbitals 1 1 0 0 0 0 0 0
+ Deleted orbitals 0 0 0 0 0 0 0 0
+ Number of basis functions 2 2 0 0 0 0 0 0
+
+
+ CI expansion specifications:
+ ----------------------------
+
+ Number of configuration state fnc. 2
+ Number of determinants 2
+ Number of root(s) required 1
+ CI root used 1
+ highest root included in the CI 1
+ Root passed to geometry opt. 1
+
+
+ Final optimization conditions:
+ ------------------------------
+
+ Average CI energy -1.14113485
+ RASSCF energy for state 1 -1.14113485
+ Super-CI energy 0.00000000
+ RASSCF energy change 0.00000000
+ Max change in MO coefficients -0.503E-05
+ Max non-diagonal density matrix element 0.135E-05
+ Maximum BLB matrix element -0.370E-08
+ (orbital pair 1, 2 in symmetry 1)
+ Norm of electronic gradient 0.406E-08
+
+
+ Final state energy(ies):
+ ------------------------
+
+ RASSCF root number 1 Total energy = -1.14113485
+
+
+ Molecular orbitals:
+ -------------------
+
+ Pseudonatural active orbitals and approximate occupation numbers
+
+
+
+
+ Molecular orbitals for symmetry species 1: ag
+
+
+ Orbital 1
+ Energy 0.0000
+ Occ. No. 1.9778
+
+ 1 H1 1s 0.6049
+ 2 H1 1s 0.2138
+
+
+
+ Molecular orbitals for symmetry species 2: b3u
+
+
+ Orbital 1
+ Energy 0.0000
+ Occ. No. 0.0222
+
+ 1 H1 1s -1.4965
+ 2 H1 1s -0.3141
+
+ Von Neumann Entropy (Root 1) = 0.08785
+
+
+ Mulliken population Analysis for root number: 1
+ -----------------------------------------------
+
+
+
+ Molecular Charges:
+ ------------------
+
+
+
+ Mulliken charges per center and basis function type
+ ---------------------------------------------------
+
+ H1
+ 1s 1.0000
+ Total 1.0000
+
+ N-E 0.0000
+
+ Total electronic charge= 2.000000
+
+ Total charge= 0.000000
+
+ Mulliken Bond Order analysis
+ ----------------------------
+ Only bonds with order larger than 0.500 are printed
+
+ Atom A - Generator Atom B - Generator Bond Order
+ H1 :E H1 :x 0.958
+
+
+
+ Expectation values of various properties for root number: 1
+ -----------------------------------------------------------
+
+
+
+ Molecular Properties:
+ ---------------------
+
+
+
+
+ 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000)
+ ----------------------------------------------------------------------------
+ Component
+ Total electronic -2.00000000
+ Total nuclear 2.00000000
+ Total 0.00000000
+
+
+ 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000)
+ ----------------------------------------------------------------------------
+ Component X Y Z
+ Total electronic 0.00000000 0.00000000 0.00000000
+ Total nuclear 0.00000000 0.00000000 0.00000000
+ Total 0.00000000 0.00000000 0.00000000
+ Total 0.00000000 0.00000000 0.00000000 Debye
+
+
+ 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000)
+ ----------------------------------------------------------------------------
+ Component XX XY XZ YY YZ ZZ
+ Total electronic -2.00613500 0.00000000 0.00000000 -1.40347719 0.00000000 -1.40347719
+ Total nuclear 0.87491088 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
+ Total -1.13122412 0.00000000 0.00000000 -1.40347719 0.00000000 -1.40347719
+
+
+
+ Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 0.00000000)
+ ----------------------------------------------------------------------------
+ Component XX XY XZ YY YZ ZZ
+ Total electronic -0.60265780 0.00000000 0.00000000 0.30132890 0.00000000 0.30132890
+ Total nuclear 0.87491088 0.00000000 0.00000000 -0.43745544 0.00000000 -0.43745544
+ Total 0.27225308 0.00000000 0.00000000 -0.13612654 0.00000000 -0.13612654
+
+
+ Input file to MOLDEN was generated!
+
+ Average orbitals are written to the RASORB file
+ Natural orbitals for root 1 are written to the RASORB.1 file
+ Spin density orbitals for root 1 are written to the SPDORB.1 file
+
+
+ Timings
+ -------
+
+ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+ time fraction
+ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+ 1) Input section : 0.01 0.12
+ - Input processing : 0.01 0.12
+ - Create GUGA tables : 0.00 0.00
+ - Create determinant tables : 0.00 0.00
+ 2) Wave function optimization : 0.03 0.38
+ - transformation section : 0.01 0.13
+ . AO=>MO integral transformation : 0.00 0.00
+ . Fock-matrix generation : 0.00 0.00
+ - CI optimization : 0.01 0.12
+ . construct Hdiag : 0.00 0.00
+ . construct Hsel : 0.00 0.00
+ . Davidson diagonalization : 0.00 0.00
+ .. sigma vector generation : 0.00 0.00
+ .. HCSCE : 0.00 0.00
+ .. page_in/page_out : 0.00 0.00
+ . density matrix generation : 0.01 0.12
+ - orbital optimization : 0.00 0.00
+ 3) Output section : 0.04 0.50
+ - Create/update the file RELAX : 0.01 0.13
+ - Create/update the file RUNFILE : 0.00 0.00
+ - Create/update the file JOBIPH : 0.03 0.38
+ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+ Total : 0.08 1.00
+ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+
+
+ I/O statistics
+ --------------
+
+ Unit Name Xtent pages MBytes pages MBytes
+ (MBytes) in in out out
+ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+ 11 RUNFILE 0.05 0.01 0.05 0.00 0.00
+ 13 TRAINT 0.00 0.01 0.00 0.01 0.00
+ 15 JOBIPH 0.57 0.06 0.54 0.13 4.29
+ 27 TEMP02 0.01 0.02 0.00 0.03 0.00
+ 37 TEMP01 0.00 0.00 0.00 0.00 0.00
+ 40 ORDINT 1.03 0.05 12.03 0.00 0.00
+ 77 ONEINT 0.98 0.15 95.71 0.00 0.00
+ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+ Total 0.29 108.33 0.17 4.29
+ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+
+
+--- Stop Module: rasscf at Fri Oct 7 14:24:45 2016 /rc=0 ---
+***
+--- Start Module: alaska at Fri Oct 7 14:24:46 2016
+
+
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+ MOLCAS executing module ALASKA with 2000 MB of memory
+ at 14:24:46 Fri Oct 7 2016
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+
+
+ Threshold for contributions to the gradient: .100E-06
+
+
+ ********************************************
+ * Symmetry Adapted Cartesian Displacements *
+ ********************************************
+
+
+ Irreducible representation : ag
+ Basis function(s) of irrep:
+
+ Basis Label Type Center Phase
+ 1 H1 x 1 1 2 -1
+
+ Irreducible representation : b3u
+ Basis function(s) of irrep: x
+
+ Basis Label Type Center Phase
+ 2 H1 x 1 1 2 1
+
+ Irreducible representation : b2u
+ Basis function(s) of irrep: y
+
+ Basis Label Type Center Phase
+ 3 H1 y 1 1 2 1
+
+ Irreducible representation : b1g
+ Basis function(s) of irrep: xy, Rz
+
+ Basis Label Type Center Phase
+ 4 H1 y 1 1 2 -1
+
+ Irreducible representation : b1u
+ Basis function(s) of irrep: z
+
+ Basis Label Type Center Phase
+ 5 H1 z 1 1 2 1
+
+ Irreducible representation : b2g
+ Basis function(s) of irrep: xz, Ry
+
+ Basis Label Type Center Phase
+ 6 H1 z 1 1 2 -1
+
+ No automatic utilization of translational and rotational invariance of the energy is employed.
+
+ Conventional ERI gradients!
+
+ Wavefunction type: CASSCF
+
+ A total of 1792. entities were prescreened and 1666. were kept.
+
+ **************************************************
+ * *
+ * Molecular gradients *
+ * *
+ **************************************************
+
+ Irreducible representation: ag
+
+ H1 x -0.5832885E-01
+
+
+ I/O statistics
+ --------------
+
+ Unit Name Xtent pages MBytes pages MBytes
+ (MBytes) in in out out
+ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+ 11 RUNFILE 0.05 0.01 0.05 0.01 0.05
+ 22 RYSRW 0.39 0.01 0.06 0.00 0.00
+ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+ Total 0.02 0.10 0.01 0.05
+ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+
+
+ CPU times:
+ 1
+ Drvk2 0.00
+ Drvh1 0.01
+ Drvg1 0.00
+ DrvDFT 0.00
+ DrvRI 0.00
+ Alaska 0.01
+ Communication 0.00
+
+ Elapsed times:
+ 1
+ Drvk2 0.00
+ Drvh1 0.00
+ Drvg1 0.00
+ DrvDFT 0.00
+ DrvRI 0.00
+ Alaska 0.10
+ Communication 0.00
+
+ Task statistic:
+ 1
+ Tasks 1.
+ SO_ShlQ 1.
+ NPass 0.
+
+--- Stop Module: alaska at Fri Oct 7 14:24:46 2016 /rc=0 ---
+***
+--- Start Module: slapaf at Fri Oct 7 14:24:47 2016
+
+
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+ MOLCAS executing module SLAPAF with 2000 MB of memory
+ at 14:24:47 Fri Oct 7 2016
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+
+
+
+ Slapaf input parameters:
+ ------------------------
+
+
+
+ Max iterations: 2000
+ Convergence test a la Schlegel.
+ Convergence criterion on gradient/para.<=: 0.3E-03
+ Convergence criterion on step/parameter<=: 0.3E-03
+ Convergence criterion on energy change <=: 0.1E-05
+ Max norm of step: 0.30E+00
+
+ Line search is performed
+
+
+ -Optimization for minimum.
+ Optimization method: RS-RFO.
+
+ -Initial Hessian guessed by Hessian Model Function (HMF).
+ HMF augmented with weak interactions.
+
+ -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno
+ Max number of points in Hessian update: 5
+
+ -Relaxation will be done in nonredundant internal coordinates, based on
+ force constant weighted redundant internal coordinates.
+
+
+ Header from ONEINT:
+ *************
+ * *
+ * *
+ * *
+ * *
+ *************
+
+
+
+ Symmetry Distinct Nuclear Coordinates / bohr
+
+ ATOM X Y Z
+
+ H1 0.6614041436 0.0000000000 0.0000000000
+Internal coordinate section
+
+********************************************************************************
+ Auto-Defined Internal coordinates
+--------------------------------------------------------------------------------
+ Primitive Internal Coordinates:
+b001 = Bond H1 H1(X)
+ Internal Coordinates:
+q001 = 1.00000000 b001
+********************************************************************************
+
+ Number of redundant coordinates: 1
+
+
+ ******************************************
+ * Statistics of the internal coordinates *
+ ******************************************
+ Translations and Rotations: 0
+ Bonds : 1
+ Angles : 0
+ Torsions : 0
+ Out-of-plane angles : 0
+
+
+
+ Cartesian forces which will be relaxed hartree/bohr
+
+ ATOM X Y Z
+
+ H1 0.0583288497 0.0000000000 0.0000000000
+
+ ****************************
+ * Value of internal forces *
+ ----------------------------
+ nrc001 0.05833
+
+
+
+ *** Updating the molecular Hessian ***
+
+
+ No update of Hessian on the first iteration
+
+
+ *****************************************************************
+ * Eigenvalues and Eigenvectors of the Hessian *
+ *****************************************************************
+
+ 1
+ Eigenvalues 0.483931
+
+ b001 1.000000
+
+
+ Force constant matrix
+ mat. size = 1x 1
+ 0.483930937E+00
+
+ -- First iteration no line search
+
+
+ RS-RF Optimization
+ Iter alpha Sqrt(dqdq) StepMax EigVal
+ 1 1.00000 0.11883 0.30000 -0.00693
+
+ Rational Function Optimization, Lambda= -6.931182038866582E-003
+
+
+ Norm of the Step --> 0.118829397053710 <--
+
+*****************************************************************************************************************
+* Energy Statistics for Geometry Optimization *
+*****************************************************************************************************************
+ Energy Grad Grad Step Estimated Geom Hessian
+Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
+ 1 -1.14113485 0.00000000 0.082489 0.058329 nrc001 0.118829 nrc001 -1.14460044 RS-RFO None 0
+
+ +----------------------------------+----------------------------------+
+ + Cartesian Displacements + Gradient in internals +
+ + Value Threshold Converged? + Value Threshold Converged? +
+ +-----+----------------------------------+----------------------------------+
+ + RMS + 0.5941E-01 0.1200E-02 No + 0.8249E-01 0.3000E-03 No +
+ +-----+----------------------------------+----------------------------------+
+ + Max + 0.5941E-01 0.1800E-02 No + 0.5833E-01 0.4500E-03 No +
+ +-----+----------------------------------+----------------------------------+
+
+ Convergence not reached yet!
+
+*****************************************************************************************************************
+*****************************************************************************************************************
+Geometry section
+
+********************************************************************************
+ Geometrical information of the new structure
+********************************************************************************
+
+
+ *********************************************************
+ * Nuclear coordinates for the next iteration / Bohr *
+ *********************************************************
+ ATOM X Y Z
+ H1 0.720819 0.000000 0.000000
+
+
+ *********************************************************
+ * Nuclear coordinates for the next iteration / Angstrom *
+ *********************************************************
+ ATOM X Y Z
+ H1 0.381441 0.000000 0.000000
+
+
+ ***************************************
+ * InterNuclear Distances / Bohr *
+ ***************************************
+
+ 1 H1 2 H1
+ 1 H1 0.000000
+ 2 H1 1.441638 0.000000
+
+ *******************************************
+ * InterNuclear Distances / Angstrom *
+ *******************************************
+
+ 1 H1 2 H1
+ 1 H1 0.000000
+ 2 H1 0.762882 0.000000
+
+ **************************************************
+ * Radius of hypersphere / au*amu**(1/2)/amu(1/2) *
+ **************************************************
+ 0.0594
+
+
+ CPU times:
+ 1
+
+ Elapsed times:
+ 1
+
+ Task statistic:
+ 1
+
+--- Stop Module: slapaf at Fri Oct 7 14:24:47 2016 /rc=0 ---
+***
+--- Start Module: caspt2 at Fri Oct 7 14:24:48 2016
+
+
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+ MOLCAS executing module CASPT2 with 2000 MB of memory
+ at 14:24:48 Fri Oct 7 2016
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+
+
+ Header of the ONEINT file:
+ --------------------------
+
+ Integrals generated by seward 4.2.0 , Fri Oct 7 14:24:43 2016
+
+
+ Cartesian coordinates in Angstrom:
+ --------------------------------------------
+ No. Label X Y Z
+ --------------------------------------------
+ 1 H1 0.35000 0.00000 0.00000
+ 2 H1 -0.35000 0.00000 0.00000
+ --------------------------------------------
+ Nuclear repulsion energy = 0.755967
+
+
+
+ Wave function specifications:
+ -----------------------------
+
+ Number of closed shell electrons 0
+ Number of electrons in active shells 2
+ Max number of holes in RAS1 space 0
+ Max number of electrons in RAS3 space 0
+ Number of inactive orbitals 0
+ Number of active orbitals 2
+ Number of secondary orbitals 2
+ Spin quantum number 0.0
+ State symmetry 1
+ Number of configuration state fnc. 2
+ Number of root(s) available 1
+ Root passed to geometry opt. 1
+ A file JOBMIX will be created.
+ This is a CASSCF reference function
+
+
+ Orbital specifications:
+ -----------------------
+
+ Symmetry species 1 2 3 4 5 6 7 8
+ ag b3u b2u b1g b1u b2g b3g au
+ Frozen orbitals 0 0 0 0 0 0 0 0
+ Inactive orbitals 0 0 0 0 0 0 0 0
+ Active orbitals 1 1 0 0 0 0 0 0
+ Secondary orbitals 1 1 0 0 0 0 0 0
+ Deleted orbitals 0 0 0 0 0 0 0 0
+ Number of basis functions 2 2 0 0 0 0 0 0
+
+
+ Type of Fock operator to use: STANDARD
+ Type of HZERO operator to use: STANDARD IPEA
+ The CANONICAL keyword was not used in the RASSCF program.
+ Therefore, input orbitals should be transformed.
+ The input orbitals and the CI vector will be transformed.
+
+--------------------------------------------------------------------------------
+ Estimated memory requirements:
+ POLY3 : 100056
+ MKRHS : 100026
+ SIGMA : 100414
+ DIADNS: 4
+ PRPCTL: 100448
+ Available workspace: 262142233
+
+********************************************************************************
+ Multistate initialization phase begins for group 1
+--------------------------------------------------------------------------------
+ TRAONE OrdInt status: non-squared
+--------------------------------------------------------------------------------
+ Multi-state initialization phase finished.
+********************************************************************************
+Compute H0 matrices for state 1
+--------------------------------------------------------------------------------
+ The internal wave function representation has been changed to use quasi-canoni
+ cal orbitals:
+ those which diagonalize the Fock matrix within inactive-inactive,
+ active-active and virtual-virtual submatrices.
+
+
+ Molecular orbitals:
+ -------------------
+
+ Title: Quasi-canonical orbitals
+
+
+ Molecular orbitals for symmetry species 1: ag
+
+ Orbital 1 2
+ Energy -0.5981 0.4696
+
+ 1 H1 1s 0.6049 -0.9704
+ 2 H1 1s 0.2138 1.0288
+
+ Molecular orbitals for symmetry species 2: b3u
+
+ Orbital 1 2
+ Energy 0.6711 0.6155
+
+ 1 H1 1s -1.4965 1.1430
+ 2 H1 1s -0.3141 -3.7156
+
+
+ With new orbitals, the CI array is:
+--------------------------------------------------------------------------------
+ CI COEFFICIENTS LARGER THAN 0.50D-01
+ Occupation of active orbitals, and spin coupling
+ of open shells. (u,d: Spin up or down).
+ SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk)
+ Conf SGUGA info Occupation Coef Weight
+
+ 1 ( 1:1: 1/ 1) 2 0 0.994446 0.988924
+ 2 ( 3:1: 1/ 1) 0 2 -0.105245 0.011076
+
+ TRAONE OrdInt status: non-squared
+--------------------------------------------------------------------------------
+ H0 matrices have been computed.
+
+********************************************************************************
+ CASPT2 EQUATION SOLUTION
+--------------------------------------------------------------------------------
+ Find transformation matrices to eigenbasis of block-diagonal part of H0.
+ Eliminate linear dependency. Thresholds for:
+ Initial squared norm : 0.1000E-09
+ Eigenvalue of scaled S: 0.1000E-07
+
+ Condition numbers are computed after diagonal scaling and after removal of
+ linear dependency. Resulting sizes, condition numbers, and times:
+
+ Case VJTU
+ Size: 4 4 0 0 0 0 0 0
+ Reduced: 0 0 0 0 0 0 0 0
+ Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+ CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+
+ Case VJTIP
+ Size: 2 1 0 0 0 0 0 0
+ Reduced: 0 0 0 0 0 0 0 0
+ Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+ CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+
+ Case VJTIM
+ Size: 0 1 0 0 0 0 0 0
+ Reduced: 0 0 0 0 0 0 0 0
+ Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+ CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+
+ Case ATVX
+ Size: 4 4 0 0 0 0 0 0
+ Reduced: 1 1 0 0 0 0 0 0
+ Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+ CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+
+ Case AIVX
+ Size: 4 4 0 0 0 0 0 0
+ Reduced: 0 0 0 0 0 0 0 0
+ Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+ CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+
+ Case VJAIP
+ Size: 1 1 0 0 0 0 0 0
+ Reduced: 0 0 0 0 0 0 0 0
+ Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+ CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+
+ Case VJAIM
+ Size: 1 1 0 0 0 0 0 0
+ Reduced: 0 0 0 0 0 0 0 0
+ Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+ CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+
+ Case BVATP
+ Size: 2 1 0 0 0 0 0 0
+ Reduced: 1 0 0 0 0 0 0 0
+ Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+ CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+
+ Case BVATM
+ Size: 0 1 0 0 0 0 0 0
+ Reduced: 0 0 0 0 0 0 0 0
+ Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+ CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+
+ Case BJATP
+ Size: 1 1 0 0 0 0 0 0
+ Reduced: 0 0 0 0 0 0 0 0
+ Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+ CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+
+ Case BJATM
+ Size: 1 1 0 0 0 0 0 0
+ Reduced: 0 0 0 0 0 0 0 0
+ Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+ CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+ CPU Sum: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+ Total nr of CASPT2 parameters:
+ Before reduction: 14
+ After reduction: 4
+
+ The contributions to the second order correlation energy in atomic units.
+-----------------------------------------------------------------------------------------------------------------------------
+ IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM
+-----------------------------------------------------------------------------------------------------------------------------
+ 1 0.000000 0.000000 0.000000 0.000000 0.000000 -0.002704 0.000000 0.000000 -0.002704 0.001083
+ 2 0.000000 0.000000 0.000000 0.000000 0.000000 -0.002713 0.000000 0.000000 -0.002713 0.000022
+-------------------------------------------------------------------------------------------------------------------
+
+ FINAL CASPT2 RESULT:
+
+ Correlation energy /Case, /Symm, and sums:
+ VJTU 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
+ VJTIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
+ VJTIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
+ ATVX 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
+ AIVX 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
+ VJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
+ VJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
+ BVATP -0.00271277 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00271277
+ BVATM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
+ BJATP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
+ BJATM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
+ BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
+ BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
+ Summed: -0.00271277 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00271277
+
+ Reference energy: -1.1411348522
+ E2 (Non-variational): -0.0027127728
+ E2 (Variational): -0.0027127662
+ Total energy: -1.1438476184
+ Residual norm: 0.0000001943
+ Reference weight: 0.99879
+
+ Contributions to the CASPT2 correlation energy
+ Active & Virtual Only: -0.0027127728
+ One Inactive Excited: 0.0000000000
+ Two Inactive Excited: 0.0000000000
+
+
+----------------------------------------------------------------------------------------------------
+ Report on small energy denominators, large coefficients, and large energy contributions.
+Denominators, etc.
+ The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions
+ and makes H0 diagonal within type.
+ DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation.
+ RHS VALUE : Right-Hand Side of CASPT2 Eqs.
+ COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function.
+ Thresholds used:
+ Denominators: 0.3000
+ Coefficients: 0.0250
+ Energy contributions: 0.0050
+
+CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION
+BVATP 1 Mu1.0001 Se1.002 Se1.002 2.23232697 -0.07576923 0.03394328 -0.00257186
+
+********************************************************************************
+ CASPT2 PROPERTY SECTION
+--------------------------------------------------------------------------------
+ ###############################################################################
+ ###############################################################################
+ ### ###
+ ### ###
+ ### Computing approximated density. ###
+ ### ###
+ ### ###
+ ###############################################################################
+ ###############################################################################
+ The active/active submatrices of the density
+ matrix is roughly approximated only.
+
+ The CASPT2 orbitals are computed as natural orbitals of a density matrix
+ defined as:
+ D = (D0 + D1 + D2)/<PSI|PSI> (Default option)
+ where D0..D2 are zeroth..2nd order contributions
+ and |PSI> is the total wave function.
+ A new RasOrb file named PT2ORB is prepared.
+
+
+ Molecular orbitals:
+ -------------------
+
+ Title: Output orbitals from CASPT2
+
+
+ Molecular orbitals for symmetry species 1: ag
+
+ Orbital 1 2
+ Occ. No. 1.9755 0.0023
+
+ 1 H1 1s 0.6051 -0.9703
+ 2 H1 1s 0.2136 1.0288
+
+ Molecular orbitals for symmetry species 2: b3u
+
+ Orbital 1
+ Occ. No. 0.0221
+
+ 1 H1 1s -1.4810
+ 2 H1 1s -0.3641
+
+
+
+ Mulliken population Analysis:
+ -----------------------------
+
+
+ Molecular Charges:
+ ------------------
+
+
+
+ Mulliken charges per center and basis function type
+ ---------------------------------------------------
+
+ H1
+ 1s 1.0000
+ Total 1.0000
+
+ N-E 0.0000
+
+ Total electronic charge= 2.000000
+
+ Total charge= 0.000000
+
+ Mulliken Bond Order analysis
+ ----------------------------
+ Only bonds with order larger than 0.500 are printed
+
+ Atom A - Generator Atom B - Generator Bond Order
+ H1 :E H1 :x 0.955
+
+
+ Expectation values of various properties:
+ -----------------------------------------
+
+
+ Molecular Properties:
+ ---------------------
+
+
+
+
+ 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000)
+ ----------------------------------------------------------------------------
+ Component
+ Total electronic -2.00000000
+ Total nuclear 2.00000000
+ Total 0.00000000
+
+
+ 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000)
+ ----------------------------------------------------------------------------
+ Component X Y Z
+ Total electronic 0.00000000 0.00000000 0.00000000
+ Total nuclear 0.00000000 0.00000000 0.00000000
+ Total 0.00000000 0.00000000 0.00000000
+ Total 0.00000000 0.00000000 0.00000000 Debye
+
+
+ 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000)
+ ----------------------------------------------------------------------------
+ Component XX XY XZ YY YZ ZZ
+ Total electronic -2.01126714 0.00000000 0.00000000 -1.40796369 0.00000000 -1.40796369
+ Total nuclear 0.87491088 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
+ Total -1.13635626 0.00000000 0.00000000 -1.40796369 0.00000000 -1.40796369
+
+
+
+ Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 0.00000000)
+ ----------------------------------------------------------------------------
+ Component XX XY XZ YY YZ ZZ
+ Total electronic -0.60330345 0.00000000 0.00000000 0.30165173 0.00000000 0.30165173
+ Total nuclear 0.87491088 0.00000000 0.00000000 -0.43745544 0.00000000 -0.43745544
+ Total 0.27160743 0.00000000 0.00000000 -0.13580372 0.00000000 -0.13580372
+
+
+ Total CASPT2 energies:
+ CASPT2 Root 1 Total energy: -1.14384762
+
+ ********************************************************************************
+ CASPT2 TIMING INFO: CPU(s) I/O(s)
+ Inizialization 0.01 0.02
+ CASPT2 equations 0.01 0.20
+ Properties 0.02 0.10
+ Gradient/MS coupling 0.00 0.00
+ Total time 0.04 0.32
+
+ A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED.
+********************************************************************************
+
+ The CI coefficients for the MIXED state nr. 1
+--------------------------------------------------------------------------------
+ CI COEFFICIENTS LARGER THAN 0.50D-01
+ Occupation of active orbitals, and spin coupling
+ of open shells. (u,d: Spin up or down).
+ SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk)
+ Conf SGUGA info Occupation Coef Weight
+
+ 1 ( 1:1: 1/ 1) 2 0 0.994446 0.988924
+ 2 ( 3:1: 1/ 1) 0 2 -0.105245 0.011076
+
+
+ I/O statistics
+ --------------
+
+ Unit Name Xtent pages MBytes pages MBytes
+ (MBytes) in in out out
+ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+ 10 LUCIEX 0.00 0.00 0.00 0.00 0.00
+ 11 JOBMIX 0.56 0.00 0.00 0.03 0.54
+ 12 RUNFILE 7.92 0.01 0.05 0.01 0.05
+ 15 JOBIPH 0.56 0.03 0.08 0.00 0.00
+ 16 MOLONE 0.04 0.01 0.00 0.01 0.00
+ 20 ORDINT 1.03 0.01 2.53 0.00 0.03
+ 30 DRARR 0.00 0.00 0.00 0.00 0.00
+ 50 LUHLF1 0.04 0.34 0.01 0.24 0.00
+ 60 LUHLF2 0.16 0.20 0.01 0.03 0.00
+ 70 LUHLF3 0.12 0.05 0.03 0.03 0.02
+ 77 ONEINT 0.98 0.00 1.95 0.00 0.00
+ 80 MOLINT 1.92 0.04 0.09 0.03 0.12
+ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+ Total 0.69 4.75 0.38 0.76
+ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+
+
+
+ Memory allocation map at Finish
+ ---------------------
+
+ FldNam VarTyp ID Length iPos
+ - - - - - - - - - - - - - - - - - - - - - - - - -
+ LCI REAL 49 2 2638742
+ - - - - - - - - - - - - - - - - - - - - - - - - -
+--- Stop Module: caspt2 at Fri Oct 7 14:24:48 2016 /rc=0 ---
+
+ Happy landing!
+
+--- Stop Module: auto at Fri Oct 7 14:24:48 2016 /rc=0 ---
+--- Module auto spent 7 seconds
diff --git a/tests/data/parsers/onetep/single_point_2.out b/tests/data/parsers/onetep/single_point_2.out
new file mode 100644
index 0000000000000000000000000000000000000000..696558bf716bcf3f581c9abcbae399e274a9063b
--- /dev/null
+++ b/tests/data/parsers/onetep/single_point_2.out
@@ -0,0 +1,492 @@
+ +---------------------------------------------------------------+
+ | |
+ | ####### # # ####### ####### ####### ###### |
+ | # # ## # # # # # # |
+ | # # # # # # # # # # |
+ | # # # # # ##### # ##### ###### |
+ | # # # # # # # # # |
+ | # # # ## # # # # |
+ | ####### # # ####### # ####### # |
+ | |
+ | Linear-Scaling Ab Initio Total Energy Program |
+ | |
+ | Release for academic collaborators of ODG |
+ | Version 4.4.1 |
+ | |
+ +---------------------------------------------------------------+
+ | |
+ | Authors: |
+ | Jacek Dziedzic, Peter D. Haynes, Nicholas D. M. Hine, |
+ | Arash. A. Mostofi, Mike C. Payne and Chris-Kriton Skylaris |
+ | |
+ | Contributors: |
+ | J. Aarons, L. Andrinopoulos, P. W. Avraam, R. A. Bell, |
+ | S. J. Clark, G. C. Constantinescu, F. Corsetti, N. Corsini, |
+ | O. Dieguez, S. M. M. Dubois, J. M. Escartin, A. Greco, |
+ | H. H. Helal, Q. O. Hill, L. P. Lee, J.-H. Li, |
+ | E. B. Linscott, G. Moynihan, D. D. O`Regan, O. K. Okan, |
+ | M. J. S. Phipps, C. J. Pickard, M. I. J. Probert, |
+ | L. E. Ratcliff, M. Robinson, A. Ruiz Serrano, J. S. Spencer, |
+ | E. W. Tait, G. Teobaldi, D. Turban, V. Vitale, |
+ | K. A. Wilkinson, C. Weber, J. C. Womack |
+ | and T. J. Zuehlsdorff |
+ | |
+ | Copyright (c) 2004-2016 |
+ | |
+ | Please cite: |
+ | "Introducing ONETEP: Linear-scaling density functional |
+ | simulations on parallel computers". |
+ | C.-K. Skylaris, P. D. Haynes, A. A. Mostofi, M. C. Payne. |
+ | J. Chem. Phys. 122 084119 (2005). |
+ | |
+ | in all publications arising from your use of ONETEP. |
+ | |
+ +---------------------------------------------------------------+
+ | |
+ | ONETEP is based on developments described in the following |
+ | publications: |
+ | |
+ | "Nonorthogonal generalized Wannier function pseudopotential |
+ | plane-wave method". |
+ | C.-K. Skylaris, A. A. Mostofi, P. D. Haynes, O. Dieguez, |
+ | M. C. Payne. |
+ | Phys. Rev. B 66 035119 (2002). |
+ | |
+ | "Preconditioned iterative minimization for linear-scaling |
+ | electronic structure calculations". |
+ | A. A. Mostofi, P. D. Haynes, C.-K. Skylaris, M. C. Payne. |
+ | J. Chem. Phys. 119(17), pp.8842-8848 (2003). |
+ | |
+ | "Total-energy calculations on a real space grid with |
+ | localized functions and a plane-wave basis". |
+ | A. A. Mostofi, C.-K. Skylaris, P. D. Haynes, M. C. Payne. |
+ | Comput. Phys. Commun. 147, pp.788-802 (2002). |
+ | |
+ | "Accurate kinetic energy evaluation in electronic structure |
+ | calculations with localized functions on real space grids" |
+ | C.-K. Skylaris, A. A. Mostofi, P. D. Haynes, C. J. Pickard, |
+ | M. C. Payne. |
+ | Comput. Phys. Commun. 140, pp.315-322 (2001). |
+ | |
+ | "Accurate ionic forces and geometry optimization in linear- |
+ | scaling density-functional theory with local orbitals" |
+ | N. D. M. Hine, M. Robinson, P. D. Haynes, C.-K. Skylaris, |
+ | M. C. Payne, and A. A. Mostofi. |
+ | Phys. Rev. B 83 195102 (2011). |
+ | |
+ +---------------------------------------------------------------+
+
+Job started: 28-04-2016 12:22 (+0100)
+
+Reading parameters from file "12-difluoroethane.dat" ...... done
+
+If your calculation crashes here, before "Checking processes and threads..."
+is displayed, then your stack size is insufficient.
+If so, use "ulimit -s unlimited" at runtime.
+You can disable this check with "check_stack_size F".
+
+Checking processes and threads...
+ Default threads: 4
+ Running with 4 MPI processes.
+ There are 4 MPI processes running on the same node as the root process.
+ Each MPI process is using:
+ 1 threads for simulation cell FFTs.
+ 1 threads for parallel FFT box operations.
+ 4 threads for loops over batched FFT box operations.
+ 4 threads in other parallel regions.
+... done
+
+Basic input checks...... done
+
+Reading geometry and species blocks from file "12-difluoroethane.dat" ...
+ <species_atomic_set> block not found: NGWF initialisation set to SOLVE
+... done
+
+
+--------------------------------------------------------------------------------
+---------------------------------- INPUT FILE ----------------------------------
+--------------------------------------------------------------------------------
+
+print_qc : TRUE
+output_detail : NORMAL
+timings_level : 0
+task : SINGLEPOINT
+cutoff_energy : 800 eV
+kernel_cutoff : 1000
+k_zero : 3.5
+xc_functional : PBE
+dispersion : 1
+kernel_diis_scheme : dkn_pulay
+kernel_diis_threshold: 2.0e-6
+maxit_pen : 0
+ngwf_threshold_orig : 2.0e-4
+write_denskern : FALSE
+write_tightbox_ngwfs : FALSE
+write_xyz : FALSE
+%block lattice_cart
+24.5 0.0 0.0
+0.0 24.5 0.0
+0.0 0.0 24.5
+%endblock lattice_cart
+%block positions_abs
+ Hash = -000007963062986021238501
+%endblock positions_abs
+%block species
+C C 6 4 7.0
+F F 9 9 7.0
+H H 1 1 7.0
+%endblock species
+%block species_pot
+H "../../pseudo/hydrogen.recpot"
+C "../../pseudo/carbon.recpot"
+F "../../pseudo/fluorine.recpot"
+%endblock species_pot
+
+--------------------------------------------------------------------------------
+-------------------------------- END INPUT FILE --------------------------------
+--------------------------------------------------------------------------------
+
+
+
+ ESDF WARNING(1): "kernelcutoff" (esdf_physical) has no units. Assume "bohr".
+ ESDF WARNING(2): "kzero" (esdf_physical) has no units. Assume "1/bohr".
+WARNING in pseudopotentials_read_species: string "LDA" found in pseudopotential
+file "../../pseudo/fluorine.recpot", yet xc_functional = "PBE".
+
+<<<<<<<<<<<<<<<<<<<<<<<<< Pseudopotential information >>>>>>>>>>>>>>>>>>>>>>>>>>
+File: ../../pseudo/carbon.recpot [ 2001 points up to Gmax= 52.9 (1/bohr)]
+ Atomic number: 6; ionic charge: 4.000000
+ Shell 1: l = 0; rc = 1.48 bohr
+File: ../../pseudo/fluorine.recpot [ 2001 points up to Gmax= 52.9 (1/bohr)]
+ Atomic number: 9; ionic charge: 7.000000
+ Shell 1: l = 0; rc = 1.60 bohr
+File: ../../pseudo/hydrogen.recpot [ 2001 points up to Gmax= 52.9 (1/bohr)]
+ Atomic number: 1; ionic charge: 1.000000
+ Local potential
+<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+
+-------------------------- Atom counting information ---------------------------
+Symbol Natoms Nngwfs Nprojs
+ C 2 8 2
+ F 2 18 2
+ H 4 4 0
+....... ...... ...... ......
+Totals: 8 30 4
+--------------------------------------------------------------------------------
+
+=============================== PSINC grid sizes ===============================
+ Simulation cell: 49 x 49 x 49
+ FFT-box: 49 x 49 x 49
+ PPD: 7 x 7 x 1
+Grid space d1= 0.500000000000a0 (KE cutoff= 30.38533Eh = 826.82697eV)
+Grid space d2= 0.500000000000a0 (KE cutoff= 30.38533Eh = 826.82697eV)
+Grid space d3= 0.500000000000a0 (KE cutoff= 30.38533Eh = 826.82697eV)
+================================================================================
+
+********************* Fourier parallelisation information **********************
+ Coarse grid (whole simulation cell) dimensions: 49 49 49
+ Real-space ('12') slabs/node (min max mean): 12 13 12
+ Recip-space ('23') slabs/node (min max mean): 6 7 6
+********************************************************************************
+
+********************* Fourier parallelisation information **********************
+ Double grid (whole simulation cell) dimensions: 98 98 98
+ Real-space ('12') slabs/node (min max mean): 24 25 24
+ Recip-space ('23') slabs/node (min max mean): 12 13 12
+********************************************************************************
+
+Atom SCF Calculation for C : Z (AE atom) = 6 : Z (PS atom) = 4
+Config String:
+Orbitals (num,occ): 2 2.00 2.00
+Orbitals (num,l): 2 0 1
+Atom SCF converged after 21 iterations to a total energy of -5.38688250
+
+Atom SCF Calculation for F : Z (AE atom) = 9 : Z (PS atom) = 7
+Config String:
+Orbitals (num,occ): 5 2.00 5.00 0.00 0.00 0.00
+Orbitals (num,l): 5 0 1 0 1 2
+Atom SCF converged after 28 iterations to a total energy of -24.17124726
+
+WARNING in ngwfs_initialise: Setting radial NGWF functions for species 2 (F):
+Last NGWF on atom has m = -2 and does not complete set of m-values for l = 2.
+This breaks symmetry and may cause unstable NGWF optimisation and poor
+convergence. Suggest increasing number of NGWFs per atom from 9 to 13.
+NB: All NGWF radial function angular momenta: 0 1 0 1 2
+
+
+Atom SCF Calculation for H : Z (AE atom) = 1 : Z (PS atom) = 1
+Config String:
+Orbitals (num,occ): 1 1.00
+Orbitals (num,l): 1 0
+Atom SCF converged after 26 iterations to a total energy of -0.45392390
+
+Determining parallel strategy ...... done
+Calculating Ewald energy ... 35.913065 Hartree
+Model : Elstner
+Dispersion Correction Energy: -0.61292798E-03 Hartree
+Basis initialisation ...... done
+Sparse matrix initialisation ... done
+NGWF initialisation ...... done
+Up spin density kernel initialisation ...... done
+
+>>> Optimising kernel for current NGWFs:
+
+------------------ Hamiltonian diagonalisation + kernel DIIS -------------------
+
+--------------------------------------------------------------------------------
+ Iter Spin Resid. Commut. H-L Gap DGap Energy DEnergy
+@ 1 1 3.5E-01 0.0E+00 2.515E-01 2.5E-01 -61.96772866340990 -6.2E+01
+@ 2 1 2.6E-01 0.0E+00 2.627E-01 1.1E-02 -62.00590696765414 -3.8E-02
+@ 3 1 1.9E-01 0.0E+00 2.702E-01 7.5E-03 -62.02421072518692 -1.8E-02
+@ 4 1 1.4E-01 0.0E+00 2.753E-01 5.1E-03 -62.03329004950056 -9.1E-03
+@ 5 1 1.1E-01 0.0E+00 2.788E-01 3.5E-03 -62.03790096367090 -4.6E-03
+@ 6 1 8.2E-02 0.0E+00 2.812E-01 2.4E-03 -62.04028343139356 -2.4E-03
+@ 7 1 1.4E-03 0.0E+00 2.875E-01 6.3E-03 -62.04297371268541 -2.7E-03
+@ 8 1 3.5E-04 0.0E+00 2.876E-01 1.2E-04 -62.04297519639190 -1.5E-06
+@ 9 1 3.1E-04 0.0E+00 2.876E-01 1.7E-05 -62.04297521396484 -1.8E-08
+@ 10 1 2.8E-04 0.0E+00 2.876E-01 6.9E-07 -62.04297521521121 -1.2E-09
+@ 11 1 2.4E-04 0.0E+00 2.876E-01 -1.2E-06 -62.04297521563473 -4.2E-10
+@ 12 1 1.3E-04 0.0E+00 2.876E-01 -1.7E-06 -62.04297521532800 3.1E-10
+@ 13 1 1.1E-04 0.0E+00 2.876E-01 -4.7E-06 -62.04297521204426 3.3E-09
+@ 14 1 2.1E-05 0.0E+00 2.876E-01 9.0E-06 -62.04297521604495 -4.0E-09
+@ 15 1 5.9E-06 0.0E+00 2.876E-01 3.3E-07 -62.04297521606329 -1.8E-11
+@ 16 1 2.1E-06 0.0E+00 2.876E-01 -7.1E-07 -62.04297521607724 -1.4E-11
+@ 17 1 1.2E-07 0.0E+00 2.876E-01 1.7E-07 -62.04297521607934 -2.1E-12
+
+@CONVERGED1 : calculation converged after 17 iterations.
+
+<QC> [total_energy]: -62.042975216079
+<QC> [deltaE]: -0.000000000002
+<QC> [HKS,SKH(1)]: 0.000000000000
+<QC> [K,KSK(1)]: 0.000000000000
+<QC> [residual(1)]: 0.000000115670
+<QC> [mu(1)]: -0.568183550426
+<QC> [max(denskern)(1)]: 1.008361536893
+<QC> [max(ham)(1)]: 1.068546925723
+
+
+>>> Density kernel optimised for the current NGWF basis:
+ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+ Total energy = -6.20429752160793E+01 Eh
+ [H,K] commutator = 5.7711E-09
+ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+
+
+
+
+################################################################################
+########################### NGWF CG iteration 001 #############################
+################################################################################
+
+>>> Checking for convergence of NGWFs: NOT CONVERGED
+ ========================================================================
+ NGWF RMS gradient = 1.5095E-03 > 2.0000E-04 | above tolerance
+ ========================================================================
+
+>>> Improving NGWFs using line search:
+ ========================================================================
+ Predicted total energy = -6.23174098124108E+01 Eh
+ Predicted gain in energy = -2.74434596331432E-01 Eh
+ ========================================================================
+
+
+>>> Optimising kernel for current NGWFs:
+
+------------------ Hamiltonian diagonalisation + kernel DIIS -------------------
+
+--------------------------------------------------------------------------------
+ Iter Spin Resid. Commut. H-L Gap DGap Energy DEnergy
+@ 1 1 1.0E-01 0.0E+00 3.098E-01 2.2E-02 -62.31690842124721 -2.7E-01
+@ 2 1 8.3E-02 0.0E+00 3.087E-01 -1.2E-03 -62.31871242423326 -1.8E-03
+@ 3 1 6.6E-02 0.0E+00 3.077E-01 -9.5E-04 -62.31972087464101 -1.0E-03
+@ 4 1 5.4E-02 0.0E+00 3.070E-01 -7.5E-04 -62.32028237004759 -5.6E-04
+@ 5 1 4.5E-02 0.0E+00 3.064E-01 -5.8E-04 -62.32059439778560 -3.1E-04
+@ 6 1 3.7E-02 0.0E+00 3.060E-01 -4.5E-04 -62.32076778613281 -1.7E-04
+@ 7 1 3.0E-04 0.0E+00 3.046E-01 -1.4E-03 -62.32099119372015 -2.2E-04
+@ 8 1 1.5E-04 0.0E+00 3.046E-01 2.1E-06 -62.32099120173171 -8.0E-09
+@ 9 1 1.1E-04 0.0E+00 3.046E-01 2.0E-06 -62.32099120445705 -2.7E-09
+@ 10 1 5.5E-05 0.0E+00 3.046E-01 1.5E-06 -62.32099120589005 -1.4E-09
+@ 11 1 3.5E-05 0.0E+00 3.046E-01 4.9E-07 -62.32099120601411 -1.2E-10
+@ 12 1 2.4E-05 0.0E+00 3.046E-01 5.1E-07 -62.32099120586683 1.5E-10
+@ 13 1 2.3E-05 0.0E+00 3.046E-01 -8.7E-08 -62.32099120590681 -4.0E-11
+@ 14 1 6.1E-07 0.0E+00 3.046E-01 -1.2E-06 -62.32099120609422 -1.9E-10
+
+@CONVERGED2 : calculation converged after 14 iterations.
+
+<QC> [total_energy]: -62.320991206094
+<QC> [deltaE]: -0.000000000187
+<QC> [HKS,SKH(1)]: 0.000000000000
+<QC> [K,KSK(1)]: 0.000000000000
+<QC> [residual(1)]: 0.000000609340
+<QC> [mu(1)]: -0.546156251369
+<QC> [max(denskern)(1)]: 0.987275870279
+<QC> [max(ham)(1)]: 1.051741195943
+
+
+>>> Density kernel optimised for the current NGWF basis:
+ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+ Total energy = -6.23209912060942E+01 Eh
+ [H,K] commutator = 3.7425E-08
+ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+
+
+
+
+################################################################################
+########################### NGWF CG iteration 002 #############################
+################################################################################
+
+>>> Checking for convergence of NGWFs: NOT CONVERGED
+ ========================================================================
+ NGWF RMS gradient = 6.3438E-04 > 2.0000E-04 | above tolerance
+ ========================================================================
+
+>>> Improving NGWFs using line search:
+ ========================================================================
+ Predicted total energy = -6.23819045271642E+01 Eh
+ Predicted gain in energy = -6.09133210699682E-02 Eh
+ ========================================================================
+
+
+>>> Optimising kernel for current NGWFs:
+
+------------------ Hamiltonian diagonalisation + kernel DIIS -------------------
+
+--------------------------------------------------------------------------------
+ Iter Spin Resid. Commut. H-L Gap DGap Energy DEnergy
+@ 1 1 7.3E-02 0.0E+00 3.007E-01 -3.9E-03 -62.38080814014256 -6.0E-02
+@ 2 1 5.6E-02 0.0E+00 3.002E-01 -4.8E-04 -62.38201742143880 -1.2E-03
+@ 3 1 4.4E-02 0.0E+00 2.998E-01 -4.1E-04 -62.38269036333831 -6.7E-04
+@ 4 1 3.4E-02 0.0E+00 2.994E-01 -3.3E-04 -62.38306333185865 -3.7E-04
+@ 5 1 2.7E-02 0.0E+00 2.992E-01 -2.5E-04 -62.38326950240399 -2.1E-04
+@ 6 1 2.2E-02 0.0E+00 2.990E-01 -1.9E-04 -62.38338330968902 -1.1E-04
+@ 7 1 1.0E-04 0.0E+00 2.986E-01 -4.1E-04 -62.38352473265214 -1.4E-04
+@ 8 1 4.2E-05 0.0E+00 2.986E-01 2.0E-06 -62.38352473530229 -2.7E-09
+@ 9 1 3.3E-05 0.0E+00 2.986E-01 1.7E-07 -62.38352473540588 -1.0E-10
+@ 10 1 2.6E-05 0.0E+00 2.986E-01 -4.8E-08 -62.38352473551544 -1.1E-10
+@ 11 1 1.8E-05 0.0E+00 2.986E-01 2.0E-07 -62.38352473560070 -8.5E-11
+@ 12 1 7.9E-06 0.0E+00 2.986E-01 4.2E-07 -62.38352473563130 -3.1E-11
+@ 13 1 7.2E-06 0.0E+00 2.986E-01 1.2E-08 -62.38352473562662 4.7E-12
+@ 14 1 4.7E-07 0.0E+00 2.986E-01 -2.5E-07 -62.38352473564606 -1.9E-11
+
+@CONVERGED3 : calculation converged after 14 iterations.
+
+<QC> [total_energy]: -62.383524735646
+<QC> [deltaE]: -0.000000000019
+<QC> [HKS,SKH(1)]: 0.000000000000
+<QC> [K,KSK(1)]: 0.000000000000
+<QC> [residual(1)]: 0.000000465450
+<QC> [mu(1)]: -0.531727421491
+<QC> [max(denskern)(1)]: 0.982313897391
+<QC> [max(ham)(1)]: 1.046856711143
+
+
+>>> Density kernel optimised for the current NGWF basis:
+ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+ Total energy = -6.23835247356461E+01 Eh
+ [H,K] commutator = 1.2335E-08
+ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+
+
+
+
+################################################################################
+########################### NGWF CG iteration 003 #############################
+################################################################################
+
+>>> Checking for convergence of NGWFs: NOT CONVERGED
+ ========================================================================
+ NGWF RMS gradient = 2.7222E-04 > 2.0000E-04 | above tolerance
+ ========================================================================
+
+>>> Improving NGWFs using line search:
+ ========================================================================
+ Predicted total energy = -6.23942579667466E+01 Eh
+ Predicted gain in energy = -1.07332311005734E-02 Eh
+ ========================================================================
+
+
+>>> Optimising kernel for current NGWFs:
+
+------------------ Hamiltonian diagonalisation + kernel DIIS -------------------
+
+--------------------------------------------------------------------------------
+ Iter Spin Resid. Commut. H-L Gap DGap Energy DEnergy
+@ 1 1 2.7E-02 0.0E+00 2.926E-01 -6.0E-03 -62.39402686152637 -1.1E-02
+@ 2 1 2.0E-02 0.0E+00 2.924E-01 -2.3E-04 -62.39421218688951 -1.9E-04
+@ 3 1 1.6E-02 0.0E+00 2.922E-01 -1.8E-04 -62.39431429615296 -1.0E-04
+@ 4 1 1.2E-02 0.0E+00 2.921E-01 -1.3E-04 -62.39437049384433 -5.6E-05
+@ 5 1 9.8E-03 0.0E+00 2.920E-01 -9.7E-05 -62.39440141362019 -3.1E-05
+@ 6 1 8.0E-03 0.0E+00 2.919E-01 -7.1E-05 -62.39441843348162 -1.7E-05
+@ 7 1 3.3E-05 0.0E+00 2.918E-01 -1.3E-04 -62.39443961441189 -2.1E-05
+@ 8 1 1.6E-05 0.0E+00 2.918E-01 -4.4E-07 -62.39443961475124 -3.4E-10
+@ 9 1 9.1E-06 0.0E+00 2.918E-01 3.4E-07 -62.39443961481847 -6.7E-11
+@ 10 1 4.3E-06 0.0E+00 2.918E-01 2.0E-07 -62.39443961485150 -3.3E-11
+@ 11 1 2.8E-06 0.0E+00 2.918E-01 2.6E-08 -62.39443961485555 -4.1E-12
+@ 12 1 1.5E-06 0.0E+00 2.918E-01 4.8E-08 -62.39443961485809 -2.5E-12
+
+@CONVERGED4 : calculation converged after 12 iterations.
+
+<QC> [total_energy]: -62.394439614858
+<QC> [deltaE]: -0.000000000003
+<QC> [HKS,SKH(1)]: 0.000000000000
+<QC> [K,KSK(1)]: 0.000000000000
+<QC> [residual(1)]: 0.000001519903
+<QC> [mu(1)]: -0.527789251614
+<QC> [max(denskern)(1)]: 0.982363990098
+<QC> [max(ham)(1)]: 1.045144415337
+
+
+>>> Density kernel optimised for the current NGWF basis:
+ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+ Total energy = -6.23944396148581E+01 Eh
+ [H,K] commutator = 9.1322E-08
+ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+
+
+
+
+################################################################################
+########################### NGWF CG iteration 004 #############################
+################################################################################
+
+>>> Checking for convergence of NGWFs:
+ ........................................................
+ | *** NGWF optimisation converged *** |
+ | RMS NGWF gradient = 0.00014145961775 |
+ | Criteria satisfied: |
+ | -> RMS NGWF gradient lower than set threshold. |
+ ========================================================
+
+================================================================================
+ ---------------- ENERGY COMPONENTS (Eh) ----------------
+ | Kinetic : 43.56625648258994 |
+ | Pseudopotential (local) : -224.85183695779634 |
+ | Pseudopotential (non-local): 8.40224578139992 |
+ | Hartree : 88.82709749622103 |
+ | Exchange-correlation : -14.25065412332416 |
+ | Ewald : 35.91306463402835 |
+ | Dispersion Correction : -0.00061292797685 |
+ | Total : -62.39443961485808 |
+ --------------------------------------------------------
+ Integrated density : 25.99999999999988
+================================================================================
+
+
+ <<<<< CALCULATION SUMMARY >>>>>
+|ITER| RMS GRADIENT | TOTAL ENERGY | step | Epredicted
+ 0 0.00150945962378 -62.04297521607934 0.700605 -62.31740981241077
+ 1 0.00063438479680 -62.32099120609422 0.869082 -62.38190452716419
+ 2 0.00027222129427 -62.38352473564606 0.818478 -62.39425796674664
+ 3 0.00014145961775 -62.39443961485809 <-- CG
+
+<QC> [NGWF iterations]: 4
+<QC> [total_energy]: -62.394439614858
+<QC> [rms_gradient]: 0.000141459618
+
+------------------------------ TIMING INFORMATION ------------------------------
+AVERAGE TIME: 89.110s on 4 node(s)
+TOTAL TIME: 89.111s on 4 node(s)
+
+Job completed: 28-04-2016 12:23 (+0100)
+
diff --git a/tests/data/parsers/qbox/01_h2ogs.r b/tests/data/parsers/qbox/01_h2ogs.r
new file mode 100644
index 0000000000000000000000000000000000000000..21131d30b12acd4c77240d5c891d15dd633874b2
--- /dev/null
+++ b/tests/data/parsers/qbox/01_h2ogs.r
@@ -0,0 +1,591 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<fpmd:simulation xmlns:fpmd="http://www.quantum-simulation.org/ns/fpmd/fpmd-1.0">
+
+ ============================
+ I qbox 1.63.2 I
+ I I
+ I I
+ I I
+ I I
+ I I
+ I I
+ I I
+ I I
+ I I
+ I I
+ I I
+ I http://qboxcode.org I
+ ============================
+
+
+<release> 1.63.2 dell </release>
+<sysname> Linux </sysname>
+<nodename> theobook68 </nodename>
+<start_time> 2016-04-06T12:24:19Z </start_time>
+<mpi_processes count="4">
+<process id="0"> theobook68 </process>
+<process id="1"> theobook68 </process>
+<process id="2"> theobook68 </process>
+<process id="3"> theobook68 </process>
+</mpi_processes>
+[qbox] <cmd>set cell 16 0 0 0 16 0 0 0 16</cmd>
+<unit_cell
+ a="16.00000000 0.00000000 0.00000000 "
+ b="0.00000000 16.00000000 0.00000000 "
+ c="0.00000000 0.00000000 16.00000000 " />
+[qbox] <cmd>species oxygen O_HSCV_PBE-1.0.xml</cmd>
+ SpeciesCmd: defining species oxygen as O_HSCV_PBE-1.0.xml
+
+ species oxygen:
+<species name="oxygen">
+ <description>
+ PSGen-1.6.0 pseudopotential: HSCV O xc=PBE
+ Generated by PSGen-1.6.0 on 2009-02-15T02:25:11Z
+ psgen arguments:
+ -element O -xc PBE -smooth_v -bound l=0:rc=0.8 -bound l=1:rc=0.8
+ </description>
+ <symbol>O</symbol>
+ <atomic_number>8</atomic_number>
+ <mass>15.99940000</mass>
+ <norm_conserving_pseudopotential>
+ <valence_charge>6</valence_charge>
+ <lmax>1</lmax>
+ <llocal>1</llocal>
+ <nquad>0</nquad>
+ <rquad>0.00000000</rquad>
+ <mesh_spacing>0.01000000</mesh_spacing>
+ </norm_conserving_pseudopotential>
+</species>
+ Kleinman-Bylander potential
+ rcps_ = 1.50000000
+[qbox] <cmd>species hydrogen H_HSCV_PBE-1.0.xml</cmd>
+ SpeciesCmd: defining species hydrogen as H_HSCV_PBE-1.0.xml
+
+ species hydrogen:
+<species name="hydrogen">
+ <description>
+ PSGen-1.6.0 pseudopotential: HSCV H xc=PBE
+ Generated by PSGen-1.6.0 on 2009-02-15T02:24:50Z
+ psgen arguments:
+ -element H -xc PBE -smooth_v -bound l=0:rc=0.5
+ </description>
+ <symbol>H</symbol>
+ <atomic_number>1</atomic_number>
+ <mass>1.00794000</mass>
+ <norm_conserving_pseudopotential>
+ <valence_charge>1</valence_charge>
+ <lmax>0</lmax>
+ <llocal>0</llocal>
+ <nquad>0</nquad>
+ <rquad>0.00000000</rquad>
+ <mesh_spacing>0.01000000</mesh_spacing>
+ </norm_conserving_pseudopotential>
+</species>
+ local potential
+ rcps_ = 1.50000000
+[qbox] <cmd>atom O oxygen 0 0 0</cmd>
+[qbox] <cmd>atom H1 hydrogen 1.128 1.444 0.000</cmd>
+[qbox] <cmd>atom H2 hydrogen 1.128 -1.444 0.000</cmd>
+[qbox] [qbox] <cmd>distance O H1</cmd>
+ distance O-H1: 1.832 (a.u.) / 0.970 (Ang)
+[qbox] <cmd>distance O H2</cmd>
+ distance O-H2: 1.832 (a.u.) / 0.970 (Ang)
+[qbox] <cmd>angle H1 O H2</cmd>
+ angle H1-O-H2: 104.009 (deg)
+[qbox] [qbox] <cmd>set ecut 70</cmd>
+[qbox] <cmd>set wf_dyn PSDA</cmd>
+[qbox] <cmd>set ecutprec 5</cmd>
+[qbox] <cmd>randomize_wf</cmd>
+[qbox] <cmd>run 0 100</cmd>
+ EnergyFunctional: np0v,np1v,np2v: 90 90 90
+ EnergyFunctional: vft->np012(): 729000
+<wavefunction ecut="35.000" nspin="1" nel="8" nempty="0">
+<cell a="16.000000 0.000000 0.000000"
+ b="0.000000 16.000000 0.000000"
+ c="0.000000 0.000000 16.000000"/>
+ reciprocal lattice vectors
+ 0.392699 0.000000 0.000000
+ 0.000000 0.392699 0.000000
+ 0.000000 0.000000 0.392699
+<refcell a="0.000000 0.000000 0.000000"
+ b="0.000000 0.000000 0.000000"
+ c="0.000000 0.000000 0.000000"/>
+<grid nx="44" ny="44" nz="44"/>
+ kpoint: 0.000000 0.000000 0.000000 weight: 1.000000
+<slater_determinant kpoint="0.000000 0.000000 0.000000" size="4">
+ sdcontext: 4x1
+ basis size: 20242
+ c dimensions: 20332x4 (5083x4 blocks)
+ <density_matrix form="diagonal" size="4">
+ </density_matrix>
+</slater_determinant>
+</wavefunction>
+<iteration count="1">
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> 57.74965306 </eigenvalue_sum>
+ <etotal_int> 114.71460056 </etotal_int>
+ total_electronic_charge: 7.99981707
+ <eigenvalue_sum> 9.87922469 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.28374318 (0.28374318)
+ <etotal_int> 19.43840546 </etotal_int>
+ total_electronic_charge: 7.99999964
+ <eigenvalue_sum> -1.75693811 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.03112696 (0.03112696)
+ <etotal_int> -3.11870252 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.64082103 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.58842038 (0.58842038)
+ <etotal_int> -5.15462622 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.18376034 </eigenvalue_sum>
+ Anderson extrapolation: theta=-0.21670880 (-0.21670880)
+ <etotal_int> -6.40951469 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.33080737 </eigenvalue_sum>
+ Anderson extrapolation: theta=-2.97647173 (0.00000000)
+ <etotal_int> -6.80195262 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.66836170 </eigenvalue_sum>
+ Anderson extrapolation: theta=-2.47375597 (0.00000000)
+ <etotal_int> -7.73606688 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -4.11218821 </eigenvalue_sum>
+ Anderson extrapolation: theta=-1.89544480 (0.00000000)
+ <etotal_int> -9.21165686 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -4.45031072 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.70398648 (0.70398648)
+ <etotal_int> -10.87342875 </etotal_int>
+ total_electronic_charge: 7.99999998
+ <eigenvalue_sum> -4.53350930 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.36387858 (0.36387858)
+ <etotal_int> -12.57033253 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -4.48706028 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.15615102 (0.15615102)
+ <etotal_int> -13.05343852 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -4.43592005 </eigenvalue_sum>
+ Anderson extrapolation: theta=-0.70630431 (-0.70630431)
+ <etotal_int> -13.25490537 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -4.43012741 </eigenvalue_sum>
+ Anderson extrapolation: theta=-6.18225723 (0.00000000)
+ <etotal_int> -13.27556288 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -4.37071724 </eigenvalue_sum>
+ Anderson extrapolation: theta=-2.61180998 (0.00000000)
+ <etotal_int> -13.45182859 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -4.29603376 </eigenvalue_sum>
+ Anderson extrapolation: theta=-3.08007003 (0.00000000)
+ <etotal_int> -13.65527627 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -4.20523688 </eigenvalue_sum>
+ Anderson extrapolation: theta=-2.83898448 (0.00000000)
+ <etotal_int> -13.88946257 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -4.09922570 </eigenvalue_sum>
+ Anderson extrapolation: theta=-1.90293467 (0.00000000)
+ <etotal_int> -14.14859480 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.98265263 </eigenvalue_sum>
+ Anderson extrapolation: theta=-0.43290929 (-0.43290929)
+ <etotal_int> -14.41893730 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.91714502 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.75068935 (1.75068935)
+ <etotal_int> -14.57036288 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.68874485 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.03673044 (1.03673044)
+ <etotal_int> -15.05406507 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.45030850 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.84531809 (0.84531809)
+ <etotal_int> -15.56293490 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.40864626 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.25785962 (0.25785962)
+ <etotal_int> -15.82159157 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.41545925 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.43009448 (0.43009448)
+ <etotal_int> -15.87086009 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.40378217 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.64097691 (0.64097691)
+ <etotal_int> -15.90456757 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.37961920 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.44093518 (0.44093518)
+ <etotal_int> -15.94083656 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.35239035 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.36201712 (0.36201712)
+ <etotal_int> -15.97273077 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.32592496 </eigenvalue_sum>
+ Anderson extrapolation: theta=-0.22995932 (-0.22995932)
+ <etotal_int> -16.00061263 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.31604273 </eigenvalue_sum>
+ Anderson extrapolation: theta=-3.03671138 (0.00000000)
+ <etotal_int> -16.01079555 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.29901887 </eigenvalue_sum>
+ Anderson extrapolation: theta=-2.38063895 (0.00000000)
+ <etotal_int> -16.02755307 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.28117565 </eigenvalue_sum>
+ Anderson extrapolation: theta=-3.18184670 (0.00000000)
+ <etotal_int> -16.04460623 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.26244553 </eigenvalue_sum>
+ Anderson extrapolation: theta=-3.85622057 (0.00000000)
+ <etotal_int> -16.06208142 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.24275396 </eigenvalue_sum>
+ Anderson extrapolation: theta=-4.42929378 (0.00000000)
+ <etotal_int> -16.08011371 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.22201402 </eigenvalue_sum>
+ Anderson extrapolation: theta=-4.92368659 (0.00000000)
+ <etotal_int> -16.09884921 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.20012302 </eigenvalue_sum>
+ Anderson extrapolation: theta=-5.35540288 (0.00000000)
+ <etotal_int> -16.11844509 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.17696143 </eigenvalue_sum>
+ Anderson extrapolation: theta=-5.73395943 (0.00000000)
+ <etotal_int> -16.13906727 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.15239446 </eigenvalue_sum>
+ Anderson extrapolation: theta=-6.06326723 (0.00000000)
+ <etotal_int> -16.16088572 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.12627665 </eigenvalue_sum>
+ Anderson extrapolation: theta=-6.34218179 (0.00000000)
+ <etotal_int> -16.18406729 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.09845946 </eigenvalue_sum>
+ Anderson extrapolation: theta=-6.56423883 (0.00000000)
+ <etotal_int> -16.20876610 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.06880195 </eigenvalue_sum>
+ Anderson extrapolation: theta=-6.71668507 (0.00000000)
+ <etotal_int> -16.23511161 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.03718453 </eigenvalue_sum>
+ Anderson extrapolation: theta=-6.77898603 (0.00000000)
+ <etotal_int> -16.26319505 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -3.00352481 </eigenvalue_sum>
+ Anderson extrapolation: theta=-6.72110961 (0.00000000)
+ <etotal_int> -16.29305527 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.96779497 </eigenvalue_sum>
+ Anderson extrapolation: theta=-6.50262094 (0.00000000)
+ <etotal_int> -16.32466573 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.93003784 </eigenvalue_sum>
+ Anderson extrapolation: theta=-6.07384573 (0.00000000)
+ <etotal_int> -16.35792441 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.89038046 </eigenvalue_sum>
+ Anderson extrapolation: theta=-5.38171137 (0.00000000)
+ <etotal_int> -16.39264898 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.84904146 </eigenvalue_sum>
+ Anderson extrapolation: theta=-4.38156274 (0.00000000)
+ <etotal_int> -16.42857871 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.80633067 </eigenvalue_sum>
+ Anderson extrapolation: theta=-3.05475747 (0.00000000)
+ <etotal_int> -16.46538412 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.76263907 </eigenvalue_sum>
+ Anderson extrapolation: theta=-1.42583519 (0.00000000)
+ <etotal_int> -16.50268380 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.71841954 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.43059405 (0.43059405)
+ <etotal_int> -16.54006665 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.65455159 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.85414848 (1.85414848)
+ <etotal_int> -16.59289941 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.49021729 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.50164576 (1.50164576)
+ <etotal_int> -16.71901425 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.24615061 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.87376392 (0.87376392)
+ <etotal_int> -16.89110906 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.12728314 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.41341534 (0.41341534)
+ <etotal_int> -16.99255349 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.10566026 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.95404920 (0.95404920)
+ <etotal_int> -17.02284668 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.09878942 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.55510486 (0.55510486)
+ <etotal_int> -17.04426722 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.09246668 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.10281415 (1.10281415)
+ <etotal_int> -17.05377513 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.09003416 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.51761084 (0.51761084)
+ <etotal_int> -17.06113396 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.08502114 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.32113909 (1.32113909)
+ <etotal_int> -17.06430384 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.08195041 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.47626876 (0.47626876)
+ <etotal_int> -17.06696357 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.07817679 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.30656663 (1.30656663)
+ <etotal_int> -17.06799238 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.07390838 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.44226893 (0.44226893)
+ <etotal_int> -17.06874331 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.07023163 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.27964428 (1.27964428)
+ <etotal_int> -17.06909069 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.06537364 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.45927190 (0.45927190)
+ <etotal_int> -17.06942144 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.06252764 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.41180996 (1.41180996)
+ <etotal_int> -17.06967560 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05883123 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.53440221 (0.53440221)
+ <etotal_int> -17.07003338 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05700228 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.50726046 (1.50726046)
+ <etotal_int> -17.07030083 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05480674 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.59971434 (0.59971434)
+ <etotal_int> -17.07068451 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05379546 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.44877835 (1.44877835)
+ <etotal_int> -17.07093798 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05285421 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.61653045 (0.61653045)
+ <etotal_int> -17.07125071 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05248091 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.33058184 (1.33058184)
+ <etotal_int> -17.07142956 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05232803 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.58895947 (0.58895947)
+ <etotal_int> -17.07160674 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05228869 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.22435266 (1.22435266)
+ <etotal_int> -17.07169251 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05238350 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.55118570 (0.55118570)
+ <etotal_int> -17.07176099 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05240632 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.19695460 (1.19695460)
+ <etotal_int> -17.07179310 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05248637 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.53481414 (0.53481414)
+ <etotal_int> -17.07181865 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05250912 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.25235655 (1.25235655)
+ <etotal_int> -17.07183516 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05257116 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.55433376 (0.55433376)
+ <etotal_int> -17.07185330 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05260283 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.34584644 (1.34584644)
+ <etotal_int> -17.07186773 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05266592 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.59416935 (0.59416935)
+ <etotal_int> -17.07188655 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05269720 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.39019849 (1.39019849)
+ <etotal_int> -17.07190059 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05274430 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.62292711 (0.62292711)
+ <etotal_int> -17.07191860 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05275654 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.35784205 (1.35784205)
+ <etotal_int> -17.07193070 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05276587 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.62940106 (0.62940106)
+ <etotal_int> -17.07194473 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05275073 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.29931834 (1.29931834)
+ <etotal_int> -17.07195326 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05272335 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.62173508 (0.62173508)
+ <etotal_int> -17.07196198 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05269094 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.24861715 (1.24861715)
+ <etotal_int> -17.07196687 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05264864 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.60372805 (0.60372805)
+ <etotal_int> -17.07197130 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05261658 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.21163500 (1.21163500)
+ <etotal_int> -17.07197370 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05258080 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.58401474 (0.58401474)
+ <etotal_int> -17.07197575 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05255943 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.21147398 (1.21147398)
+ <etotal_int> -17.07197700 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05253791 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.57861531 (0.57861531)
+ <etotal_int> -17.07197823 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05252703 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.25935354 (1.25935354)
+ <etotal_int> -17.07197915 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05251650 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.59780676 (0.59780676)
+ <etotal_int> -17.07198026 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05251118 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.33031513 (1.33031513)
+ <etotal_int> -17.07198113 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05250536 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.63489179 (0.63489179)
+ <etotal_int> -17.07198224 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05250132 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.36655983 (1.36655983)
+ <etotal_int> -17.07198306 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05249577 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.66269505 (0.66269505)
+ <etotal_int> -17.07198406 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05249109 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.32575134 (1.32575134)
+ <etotal_int> -17.07198473 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05248478 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.65435113 (0.65435113)
+ <etotal_int> -17.07198543 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05248000 </eigenvalue_sum>
+ Anderson extrapolation: theta=1.23536499 (1.23536499)
+ <etotal_int> -17.07198583 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <eigenvalue_sum> -2.05247460 </eigenvalue_sum>
+ Anderson extrapolation: theta=0.61718561 (0.61718561)
+ <etotal_int> -17.07198618 </etotal_int>
+ total_electronic_charge: 8.00000000
+ <ekin> 12.38728117 </ekin>
+ <econf> 0.00000000 </econf>
+ <eps> -20.24241225 </eps>
+ <enl> 1.98631320 </enl>
+ <ecoul> -7.11063042 </ecoul>
+ <exc> -4.09253807 </exc>
+ <esr> 1.47178349 </esr>
+ <eself> 10.10653777 </eself>
+ <ets> 0.00000000 </ets>
+ <eexf> 0.00000000 </eexf>
+ <etotal> -17.07198637 </etotal>
+ <epv> 0.00000000 </epv>
+ <eefield> 0.00000000 </eefield>
+ <enthalpy> -17.07198637 </enthalpy>
+<atomset>
+<unit_cell
+ a=" 16.00000000 0.00000000 0.00000000"
+ b=" 0.00000000 16.00000000 0.00000000"
+ c=" 0.00000000 0.00000000 16.00000000" />
+ <atom name="O" species="oxygen">
+ <position> 0.00000000 0.00000000 0.00000000 </position>
+ <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
+ <force> -0.01316231 -0.00000493 0.00000936 </force>
+ </atom>
+ <atom name="H1" species="hydrogen">
+ <position> 1.12800000 1.44400000 0.00000000 </position>
+ <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
+ <force> 0.00659212 0.00905256 -0.00004123 </force>
+ </atom>
+ <atom name="H2" species="hydrogen">
+ <position> 1.12800000 -1.44400000 0.00000000 </position>
+ <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
+ <force> 0.00654360 -0.00894733 -0.00002179 </force>
+ </atom>
+</atomset>
+<unit_cell_a_norm> 16.000000 </unit_cell_a_norm>
+<unit_cell_b_norm> 16.000000 </unit_cell_b_norm>
+<unit_cell_c_norm> 16.000000 </unit_cell_c_norm>
+<unit_cell_alpha> 90.000 </unit_cell_alpha>
+<unit_cell_beta> 90.000 </unit_cell_beta>
+<unit_cell_gamma> 90.000 </unit_cell_gamma>
+<unit_cell_volume> 4096.000 </unit_cell_volume>
+ <timing name="iteration" min=" 12.784" max=" 12.787"/>
+</iteration>
+<timing name=" charge" min=" 4.029" max=" 4.107"/>
+<timing name=" energy" min=" 3.987" max=" 4.092"/>
+<timing name=" ortho_align" min=" 0.105" max=" 0.142"/>
+<timing name=" psda_prec" min=" 0.028" max=" 0.028"/>
+<timing name=" psda_residual" min=" 0.031" max=" 0.057"/>
+<timing name=" psda_update_wf" min=" 0.029" max=" 0.067"/>
+<timing name=" update_vhxc" min=" 4.302" max=" 4.328"/>
+<timing name=" wf_update" min=" 0.291" max=" 0.309"/>
+<timing name=" ekin" min=" 0.092" max=" 0.207"/>
+<timing name=" exc" min=" 1.911" max=" 2.029"/>
+<timing name=" hpsi" min=" 3.493" max=" 3.523"/>
+<timing name=" nonlocal" min=" 0.361" max=" 0.381"/>
+<timing name=" charge_compute" min=" 2.031" max=" 2.182"/>
+<timing name="charge_integral" min=" 0.166" max=" 0.326"/>
+<timing name=" charge_rowsum" min=" 0.122" max=" 0.169"/>
+<timing name=" charge_vft" min=" 1.549" max=" 1.639"/>
+[qbox] <cmd>save test.xml</cmd>
+ SampleWriter: write time: 0.072 s
+ SampleWriter: file size: 3959423
+ SampleWriter: aggregate write rate: 52.12 MB/s
+[qbox] End of command stream
+<real_time> 13.46 </real_time>
+<end_time> 2016-04-06T12:24:32Z </end_time>
+</fpmd:simulation>
diff --git a/tests/test_normalizing.py b/tests/test_normalizing.py
index 3c6fd708c4b0392184347bc44fa84297d8a7b35e..4d0fb863456866bbb10d2f7f7b3c62342dbda662 100644
--- a/tests/test_normalizing.py
+++ b/tests/test_normalizing.py
@@ -59,7 +59,12 @@ parser_exceptions = {
'parsers/gamess': ['formula', 'system'] + symmetry_keys,
'parsers/gulp': ['formula', 'xc_functional', 'system'] + symmetry_keys,
'parsers/turbomole': symmetry_keys,
- 'parsers/elastic': ['basis_set', 'xc_functional', 'system'] + symmetry_keys
+ 'parsers/elastic': ['basis_set', 'xc_functional', 'system'] + symmetry_keys,
+ 'parsers/dmol': ['system'] + symmetry_keys,
+ 'parser/molcas': symmetry_keys,
+ 'parsers/band': ['system'] + symmetry_keys,
+ 'parsers/qbox': ['xc_functional'],
+ 'parser/onetep': ['formula', 'basis_set', 'xc_functional', 'system'] + symmetry_keys
}
"""
Keys that the normalizer for certain parsers might not produce. In an ideal world this
diff --git a/tests/test_parsing.py b/tests/test_parsing.py
index af3bf0760cfbe9819feb1dec48834cb0637ee7b2..4bdb79cc033ce21e4705b705c139e09383b53a50 100644
--- a/tests/test_parsing.py
+++ b/tests/test_parsing.py
@@ -42,13 +42,13 @@ parser_examples = [
('parsers/nwchem', 'tests/data/parsers/nwchem/single_point/output.out'),
('parsers/bigdft', 'tests/data/parsers/bigdft/n2_output.out'),
('parsers/wien2k', 'tests/data/parsers/wien2k/AlN/AlN_ZB.scf'),
- # ('parsers/band', 'tests/data/parsers/band_adf.out'), # causes spglib to segfault
+ ('parsers/band', 'tests/data/parsers/band_adf.out'), # causes spglib to segfault
('parsers/gaussian', 'tests/data/parsers/gaussian/aniline.out'),
('parsers/abinit', 'tests/data/parsers/abinit/Fe.out'),
('parsers/quantumespresso', 'tests/data/parsers/quantum-espresso/benchmark.out'),
('parsers/orca', 'tests/data/parsers/orca/orca3dot2706823.out'),
('parsers/castep', 'tests/data/parsers/castep/BC2N-Pmm2-Raman.castep'),
- # ('parsers/dl-poly', 'tests/data/parsers/dl-poly/OUTPUT'), # timeout on Matid System Classification
+ # ('parsers/dl-poly', 'tests/data/parsers/dl-poly/OUTPUT'), # timeout on Matid System Classification
('parsers/lib-atoms', 'tests/data/parsers/lib-atoms/gp.xml'),
('parsers/octopus', 'tests/data/parsers/octopus/stdout.txt'),
('parsers/phonopy', 'tests/data/parsers/phonopy/phonopy-FHI-aims-displacement-01/control.in'),
@@ -60,7 +60,12 @@ parser_examples = [
('parsers/elk', 'tests/data/parsers/elk/Al/INFO.OUT'),
('parsers/elastic', 'dependencies/parsers/elastic/test/examples/2nd/INFO_ElaStic'), # 70Mb file 2big4git
('parsers/turbomole', 'tests/data/parsers/turbomole/acrolein.out'),
- ('parsers/gamess', 'tests/data/parsers/gamess/exam01.out')
+ ('parsers/gamess', 'tests/data/parsers/gamess/exam01.out'),
+ ('parsers/dmol', 'tests/data/parsers/dmol3/h2o.outmol'),
+ ('parser/fleur', 'tests/data/parsers/fleur/out'),
+ ('parser/molcas', 'tests/data/parsers/molcas/test000.input.out'),
+ ('parsers/qbox', 'tests/data/parsers/qbox/01_h2ogs.r'),
+ ('parser/onetep', 'tests/data/parsers/onetep/single_point_2.out')
]
# We need to remove some cases with external mainfiles, which might not exist
@@ -72,7 +77,7 @@ for parser, mainfile in parser_examples:
parser_examples = fixed_parser_examples
-correct_num_output_files = 37
+correct_num_output_files = 41
class TestLocalBackend(object):
@@ -332,10 +337,12 @@ def test_match(raw_files, no_warn):
upload_files = files.StagingUploadFiles(example_upload_id, create=True, is_authorized=lambda: True)
upload_files.add_rawfiles('tests/data/parsers')
- count = 0
+ matched_mainfiles = {}
for mainfile in upload_files.raw_file_manifest():
parser = match_parser(mainfile, upload_files)
if parser is not None and not isinstance(parser, BrokenParser):
- count += 1
+ matched_mainfiles[mainfile] = parser
- assert count == correct_num_output_files
+ assert len(matched_mainfiles) == correct_num_output_files, ', '.join([
+ '%s: %s' % (parser.name, mainfile)
+ for mainfile, parser in matched_mainfiles.items()])