diff --git a/parser/parser-exciting/parser_exciting_helium.py b/parser/parser-exciting/parser_exciting_helium.py
index e1b0f85cc515fd084998a627228794a84db8172e..ecd34149acc8cbe963be19c8273265c74cc805fc 100644
--- a/parser/parser-exciting/parser_exciting_helium.py
+++ b/parser/parser-exciting/parser_exciting_helium.py
@@ -7,6 +7,8 @@ from nomadcore.caching_backend import CachingLevel
from nomadcore.unit_conversion import unit_conversion
import os, sys, json, exciting_parser_dos,exciting_parser_bandstructure #, exciting_parser_input
+################ PARSER FOR VERSION ************* LITHIUM ****************
+
class ExcitingHeliumParserContext(object):
def startedParsing(self, path, parser):
diff --git a/src/main/scala/eu/nomad_lab/parsers/ExcitingParserHelium.scala b/src/main/scala/eu/nomad_lab/parsers/ExcitingParserHelium.scala
index 44a72a319d39ffaa9cd425ff98d285d5d67bf6ec..184fa8685e116aa604438723207dd507cd0cb56c 100644
--- a/src/main/scala/eu/nomad_lab/parsers/ExcitingParserHelium.scala
+++ b/src/main/scala/eu/nomad_lab/parsers/ExcitingParserHelium.scala
@@ -37,7 +37,7 @@ object ExcitingParserHelium extends SimpleExternalParserGenerator(
),
mainFileTypes = Seq("text/.*"),
mainFileRe = """\s*\+-----------------------------------+\+\s*
-\s*\|\s*EXCITING\s(?<version>helium\s*\S*) started\s*\|\s*
+\s*\|\s*EXCITING\s(?<version>Lithium\s*\S*) started\s*\|\s*
(?:\s*\|\sversion hash id:\s*(?<hashId>\S+)\s*\|)?""".r,
cmd = Seq(DefaultPythonInterpreter.pythonExe(), "${envDir}/parsers/exciting/parser/parser-exciting/parser_exciting_helium.py",
"--uri", "${mainFileUri}", "${mainFilePath}"),
diff --git a/src/test/scala/eu/nomad_lab/parsers/ExcitingParserSpec.scala b/src/test/scala/eu/nomad_lab/parsers/ExcitingParserSpec.scala
index 11193bcd0036e11511e71a1bec1a3c35a5e2e768..b6578fb3e9715e7617c6bcdd3c941a482ac6698b 100644
--- a/src/test/scala/eu/nomad_lab/parsers/ExcitingParserSpec.scala
+++ b/src/test/scala/eu/nomad_lab/parsers/ExcitingParserSpec.scala
@@ -30,12 +30,12 @@ object ExcitingParserSpec extends Specification {
"ExcitingParserHeliumTest" >> {
"test with json-events" >> {
- ParserRun.parse(ExcitingParserHelium, "parsers/exciting/test/examples/helium/INFO.OUT", "json-events") must_== ParseResult.ParseSuccess
+ ParserRun.parse(ExcitingParserHelium, "parsers/exciting/test/examples/lithium/INFO.OUT", "json-events") must_== ParseResult.ParseSuccess
}
}
"test with json" >> {
- ParserRun.parse(ExcitingParserHelium, "parsers/exciting/test/examples/helium/INFO.OUT", "json") must_== ParseResult.ParseSuccess
+ ParserRun.parse(ExcitingParserHelium, "parsers/exciting/test/examples/lithium/INFO.OUT", "json") must_== ParseResult.ParseSuccess
}
"ExcitingParserTestiGW" >> {
diff --git a/test/examples/lithium/CHGDIST.OUT b/test/examples/lithium/CHGDIST.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..ef7b5fa1cb1f8f984b0d888775dc548d3902a306
--- /dev/null
+++ b/test/examples/lithium/CHGDIST.OUT
@@ -0,0 +1,7 @@
+ 0.1499248942E-01
+ 0.1259719477E-02
+ 0.2618831033E-02
+ 0.2800108022E-03
+ 0.6287249776E-04
+ 0.7759702657E-05
+ 0.2981820782E-06
diff --git a/test/examples/lithium/DTOTENERGY.OUT b/test/examples/lithium/DTOTENERGY.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..6e695bc883974b95bc78ba63f166fafb1bb99a9c
--- /dev/null
+++ b/test/examples/lithium/DTOTENERGY.OUT
@@ -0,0 +1,7 @@
+ 3.350857592
+ 0.3590938718
+ 0.6467439185
+ 0.3169387988E-01
+ 0.1316556372E-01
+ 0.3730340075E-03
+ 0.8414481385E-04
diff --git a/test/examples/lithium/EFERMI.OUT b/test/examples/lithium/EFERMI.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..d7a6726726bdd534397e0d720040b10f88b5984b
--- /dev/null
+++ b/test/examples/lithium/EFERMI.OUT
@@ -0,0 +1 @@
+ 0.2102275776
diff --git a/test/examples/lithium/EIGVAL.OUT b/test/examples/lithium/EIGVAL.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..16e102841f0574bef074cda82a698920ecbd3f3b
--- /dev/null
+++ b/test/examples/lithium/EIGVAL.OUT
@@ -0,0 +1,44 @@
+ 3 : nkpt
+ 10 : nstsv
+
+ 1 0.000000000 0.000000000 0.000000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -0.2388439933 2.000000000
+ 2 0.2045853285 2.000000000
+ 3 0.2045853285 2.000000000
+ 4 0.2045853376 2.000000000
+ 5 0.2921081495 0.000000000
+ 6 0.2921081495 0.000000000
+ 7 0.2921081587 0.000000000
+ 8 0.3263354932 0.000000000
+ 9 0.4819483259 0.000000000
+ 10 0.4819483259 0.000000000
+
+
+ 2 0.5000000000 0.000000000 0.000000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -0.1515032915 2.000000000
+ 2 -0.5650341862E-01 2.000000000
+ 3 0.1590877793 2.000000000
+ 4 0.1590877793 2.000000000
+ 5 0.2559491957 0.000000000
+ 6 0.3193296083 0.000000000
+ 7 0.3193296167 0.000000000
+ 8 0.4755431771 0.000000000
+ 9 0.5872465183 0.000000000
+ 10 0.5872465436 0.000000000
+
+
+ 3 0.5000000000 0.5000000000 0.000000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -0.8486821696E-01 2.000000000
+ 2 -0.8486820703E-01 2.000000000
+ 3 0.9613686221E-01 2.000000000
+ 4 0.9613687213E-01 2.000000000
+ 5 0.2210128473 0.000000000
+ 6 0.2210128672 0.000000000
+ 7 0.5716835400 0.000000000
+ 8 0.5716835499 0.000000000
+ 9 0.6053037731 0.000000000
+ 10 0.6053037830 0.000000000
+
diff --git a/test/examples/lithium/EQATOMS.OUT b/test/examples/lithium/EQATOMS.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..5200b30b24dd35ea43799eb23adf0abfca571472
--- /dev/null
+++ b/test/examples/lithium/EQATOMS.OUT
@@ -0,0 +1,6 @@
+
+Species : 1 (Si)
+ atom 1 is equivalent to atom(s)
+ 1 2
+ atom 2 is equivalent to atom(s)
+ 1 2
diff --git a/test/examples/lithium/EVALCORE.OUT b/test/examples/lithium/EVALCORE.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..0c85ea8ce0b8d3f79eb79c61b8189b0be9b6fe55
--- /dev/null
+++ b/test/examples/lithium/EVALCORE.OUT
@@ -0,0 +1,12 @@
+
+Species : 1 (Si), atom : 1
+ n = 1, l = 0, k = 1 : -65.06229218
+ n = 2, l = 0, k = 1 : -4.690669452
+ n = 2, l = 1, k = 1 : -3.099403163
+ n = 2, l = 1, k = 2 : -3.075715729
+
+Species : 1 (Si), atom : 2
+ n = 1, l = 0, k = 1 : -65.06229218
+ n = 2, l = 0, k = 1 : -4.690669452
+ n = 2, l = 1, k = 1 : -3.099403163
+ n = 2, l = 1, k = 2 : -3.075715729
diff --git a/test/examples/lithium/EVALFV.OUT b/test/examples/lithium/EVALFV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..945f8bc718a8fe1fab01cd28a84604a27851504d
Binary files /dev/null and b/test/examples/lithium/EVALFV.OUT differ
diff --git a/test/examples/lithium/EVALSV.OUT b/test/examples/lithium/EVALSV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..8dcff3d7b8a10d9f648067e1dd746f2da91fe6fa
Binary files /dev/null and b/test/examples/lithium/EVALSV.OUT differ
diff --git a/test/examples/lithium/EVECFV.OUT b/test/examples/lithium/EVECFV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..2394e8d4fea6dc78934e1e58501940f1655f7ac6
Binary files /dev/null and b/test/examples/lithium/EVECFV.OUT differ
diff --git a/test/examples/lithium/EVECSV.OUT b/test/examples/lithium/EVECSV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..395ca874420010be7f1fb4db330e1b8f98b4e7c7
Binary files /dev/null and b/test/examples/lithium/EVECSV.OUT differ
diff --git a/test/examples/lithium/FERMIDOS.OUT b/test/examples/lithium/FERMIDOS.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..01e6f40b9e42c3dff3f03895f7c0e6bf32cdc161
--- /dev/null
+++ b/test/examples/lithium/FERMIDOS.OUT
@@ -0,0 +1,9 @@
+ 0.6381769700E-11
+ 0.2479907339E-08
+ 0.6320071989E-11
+ 0.6320162550E-11
+ 0.6320419759E-11
+ 0.6320585884E-11
+ 0.6319537310E-11
+ 0.6319509142E-11
+ 0.6320437071E-11
diff --git a/test/examples/lithium/GEOMETRY.OUT b/test/examples/lithium/GEOMETRY.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..cb9d4ec18f3093231f0e629e45dd2d98af02b2e3
--- /dev/null
+++ b/test/examples/lithium/GEOMETRY.OUT
@@ -0,0 +1,24 @@
+
+scale
+ 1.0
+
+scale1
+ 1.0
+
+scale2
+ 1.0
+
+scale3
+ 1.0
+
+avec
+ 5.130000000 5.130000000 0.000000000
+ 5.130000000 0.000000000 5.130000000
+ 0.000000000 5.130000000 5.130000000
+
+atoms
+ 1 : nspecies
+ 'Si.xml' : spfname
+ 2 : natoms; atpos, bfcmt below
+ 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
+ 0.25000000 0.25000000 0.25000000 0.00000000 0.00000000 0.00000000
diff --git a/test/examples/lithium/IADIST.OUT b/test/examples/lithium/IADIST.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..679f7a0c881e0d863f325911fa6ed9aeac2de69b
--- /dev/null
+++ b/test/examples/lithium/IADIST.OUT
@@ -0,0 +1,8 @@
+
+Distance between is = 1 (Si), ia = 1 and
+ is = 1 (Si), ia = 1 : 0.000000000
+ is = 1 (Si), ia = 2 : 4.442710321
+
+Distance between is = 1 (Si), ia = 2 and
+ is = 1 (Si), ia = 1 : 4.442710321
+ is = 1 (Si), ia = 2 : 0.000000000
diff --git a/test/examples/lithium/INFO.OUT b/test/examples/lithium/INFO.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..86208c3feadbcb8a92a49d56072d264ea26fa601
--- /dev/null
+++ b/test/examples/lithium/INFO.OUT
@@ -0,0 +1,500 @@
++-----------------------------------------------------------+
+| EXCITING Lithium (18.01.24) started |
+| version hash id: 8afbd4c3963e94c5e5bd93deefcdf4bc1c2d72bf |
++-----------------------------------------------------------+
+
+Date (YYYY-MM-DD) : 2018-01-24
+Time (hh:mm:ss) : 14:36:28
+
+All units are atomic (Hartree, Bohr, etc.)
+
++-------------------------------------------------+
+| Ground-state run starting from atomic densities |
++-------------------------------------------------+
+
+Lattice vectors :
+ 5.130000000 5.130000000 0.000000000
+ 5.130000000 0.000000000 5.130000000
+ 0.000000000 5.130000000 5.130000000
+
+Reciprocal lattice vectors :
+ 0.6123962288 0.6123962288 -0.6123962288
+ 0.6123962288 -0.6123962288 0.6123962288
+ -0.6123962288 0.6123962288 0.6123962288
+
+Unit cell volume : 270.0113940
+Brillouin zone volume : 0.9186657265
+
+Species : 1 (Si)
+ parameters loaded from : Si.xml
+ name : silicon
+ nuclear charge : -14.00000000
+ electronic charge : 14.00000000
+ atomic mass : 51196.73454
+ muffin-tin radius : 2.100000000
+ number of radial points in muffin-tin : 397
+ atomic positions (lattice), magnetic fields (Cartesian) :
+ 1 : 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
+ 2 : 0.25000000 0.25000000 0.25000000 0.00000000 0.00000000 0.00000000
+
+Total number of atoms per unit cell : 2
+
+Spin treatment :
+ spin-unpolarised
+
+Number of Bravais lattice symmetries : 48
+Number of crystal symmetries : 48
+
+k-point grid : 2 2 2
+k-point offset : 0.000000000 0.000000000 0.000000000
+k-point set is reduced with crystal symmetries
+Total number of k-points : 3
+
+Smallest muffin-tin radius times maximum |G+k| : 7.000000000
+Species with smallest (or selected) muffin-tin radius : 1 (Si)
+Maximum |G+k| for APW functions : 3.333333333
+Maximum |G| for potential and density : 12.00000000
+Polynomial order for pseudocharge density : 9
+
+G-vector grid sizes : 30 30 30
+Total number of G-vectors : 7799
+
+Maximum angular momentum used for
+ APW functions : 10
+ computing H and O matrix elements : 5
+ potential and density : 6
+ inner part of muffin-tin : 2
+
+Total nuclear charge : -28.00000000
+Total core charge : 20.00000000
+Total valence charge : 8.000000000
+Total excess charge : 0.000000000
+Total electronic charge : 28.00000000
+
+Effective Wigner radius, r_s : 1.320419158
+
+Number of empty states : 5
+Total number of valence states : 10
+
+Total number of local-orbitals : 20
+
+Exchange-correlation type : 22
+ PBEsol, Phys. Rev. Lett. 100, 136406 (2008)
+ Generalised gradient approximation (GGA)
+
+Smearing scheme :
+ Gaussian
+Smearing width : 0.1000000000E-02
+
+Radial integration step length : 4
+
+Density and potential initialised from atomic data
+ Using Multisecant Broyden potential mixing (2)
+
++------------------------------+
+| Self-consistent loop started |
++------------------------------+
+
++-------------------------+
+| Iteration number : 1 |
++-------------------------+
+
+Using advanced method for search of linearization energies
+
+Energies :
+ Fermi : 0.154732628628
+ sum of eigenvalues : -317.501418874
+ electronic kinetic : 578.834827613
+ core electron kinetic : 567.704471956
+ Coulomb : -1119.36562176
+ Coulomb potential : -843.153555185
+ nuclear-nuclear : -87.7475302353
+ electron-nuclear : -1220.08262787
+ Hartree : 188.464536343
+ Madelung : -697.788844171
+ xc potential : -53.1826913019
+ exchange : -39.5010441027
+ correlation : -1.25641786536
+ total energy : -581.288256118
+
+Density of states at Fermi energy : 0.6381769700E-11
+ (states/Hartree/unit cell)
+
+Charges :
+ core : 20.00000000
+ core leakage : 0.4562466636E-02
+ valence : 8.000000000
+ interstitial : 3.725620652
+ muffin-tins
+ species : 1 (Si)
+ atom 1 : 12.13718967
+ atom 2 : 12.13718967
+ total in muffin-tins : 24.27437935
+ total charge : 28.00000000
+
+Time (CPU seconds) : 0.83
+
++-------------------------+
+| Iteration number : 2 |
++-------------------------+
+
+Using advanced method for search of linearization energies
+
+Energies :
+ Fermi : 0.219332183543
+ sum of eigenvalues : -315.138971149
+ electronic kinetic : 581.199104799
+ core electron kinetic : 569.341538535
+ Coulomb : -1118.46692497
+ Coulomb potential : -843.272635869
+ nuclear-nuclear : -87.7475302353
+ electron-nuclear : -1218.16615360
+ Hartree : 187.446758863
+ Madelung : -696.830607033
+ xc potential : -53.0654400797
+ exchange : -39.4108908809
+ correlation : -1.25868747709
+ total energy : -577.937398526
+
+Density of states at Fermi energy : 0.2479907339E-08
+ (states/Hartree/unit cell)
+
+Charges :
+ core : 20.00000000
+ core leakage : 0.4700219203E-02
+ valence : 8.000000000
+ interstitial : 3.889798357
+ muffin-tins
+ species : 1 (Si)
+ atom 1 : 12.05510082
+ atom 2 : 12.05510082
+ total in muffin-tins : 24.11020164
+ total charge : 28.00000000
+
+RMS change in effective potential (target) : 0.2955148583E-01 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 3.350857592 ( 0.1000000000E-03)
+Charge distance (target) : 0.1499248942E-01 ( 0.1000000000E-02)
+
+Time (CPU seconds) : 1.15
+
++-------------------------+
+| Iteration number : 3 |
++-------------------------+
+
+Using advanced method for search of linearization energies
+REDuction and DMIX in Broyd: 1.0426 0.2000
+
+Energies :
+ Fermi : 0.216721100320
+ sum of eigenvalues : -315.375719160
+ electronic kinetic : 581.002649942
+ core electron kinetic : 569.633141275
+ Coulomb : -1118.61737127
+ Coulomb potential : -843.296741224
+ nuclear-nuclear : -87.7475302353
+ electron-nuclear : -1218.44294085
+ Hartree : 187.573099811
+ Madelung : -696.969000659
+ xc potential : -53.0816278780
+ exchange : -39.4232154515
+ correlation : -1.25855561800
+ total energy : -578.296492398
+
+Density of states at Fermi energy : 0.6320071989E-11
+ (states/Hartree/unit cell)
+
+Charges :
+ core : 20.00000000
+ core leakage : 0.4659686737E-02
+ valence : 8.000000000
+ interstitial : 3.875958114
+ muffin-tins
+ species : 1 (Si)
+ atom 1 : 12.06202094
+ atom 2 : 12.06202094
+ total in muffin-tins : 24.12404189
+ total charge : 28.00000000
+
+RMS change in effective potential (target) : 0.1832460489E-01 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.3590938718 ( 0.1000000000E-03)
+Charge distance (target) : 0.1259719477E-02 ( 0.1000000000E-02)
+
+Time (CPU seconds) : 1.46
+
++-------------------------+
+| Iteration number : 4 |
++-------------------------+
+
+Using advanced method for search of linearization energies
+REDuction and DMIX in Broyd: 1.0640 0.2000
+
+Energies :
+ Fermi : 0.209675935795
+ sum of eigenvalues : -315.809046132
+ electronic kinetic : 580.591998023
+ core electron kinetic : 569.372098454
+ Coulomb : -1118.83363514
+ Coulomb potential : -843.293030006
+ nuclear-nuclear : -87.7475302353
+ electron-nuclear : -1218.87917980
+ Hartree : 187.793074898
+ Madelung : -697.187120136
+ xc potential : -53.1080141482
+ exchange : -39.4433839586
+ correlation : -1.25821524100
+ total energy : -578.943236316
+
+Density of states at Fermi energy : 0.6320162550E-11
+ (states/Hartree/unit cell)
+
+Charges :
+ core : 20.00000000
+ core leakage : 0.4595919830E-02
+ valence : 8.000000000
+ interstitial : 3.846243196
+ muffin-tins
+ species : 1 (Si)
+ atom 1 : 12.07687840
+ atom 2 : 12.07687840
+ total in muffin-tins : 24.15375680
+ total charge : 28.00000000
+
+RMS change in effective potential (target) : 0.7046239472E-03 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.6467439185 ( 0.1000000000E-03)
+Charge distance (target) : 0.2618831033E-02 ( 0.1000000000E-02)
+
+Time (CPU seconds) : 1.77
+
++-------------------------+
+| Iteration number : 5 |
++-------------------------+
+
+Using advanced method for search of linearization energies
+REDuction and DMIX in Broyd: 1.0986 0.2000
+
+Energies :
+ Fermi : 0.210410499370
+ sum of eigenvalues : -315.785864143
+ electronic kinetic : 580.630038795
+ core electron kinetic : 569.414752888
+ Coulomb : -1118.84029724
+ Coulomb potential : -843.308329207
+ nuclear-nuclear : -87.7475302353
+ electron-nuclear : -1218.87720481
+ Hartree : 187.784437802
+ Madelung : -697.186132641
+ xc potential : -53.1075737310
+ exchange : -39.4430238198
+ correlation : -1.25826016742
+ total energy : -578.911542436
+
+Density of states at Fermi energy : 0.6320419759E-11
+ (states/Hartree/unit cell)
+
+Charges :
+ core : 20.00000000
+ core leakage : 0.4596960669E-02
+ valence : 8.000000000
+ interstitial : 3.849175615
+ muffin-tins
+ species : 1 (Si)
+ atom 1 : 12.07541219
+ atom 2 : 12.07541219
+ total in muffin-tins : 24.15082439
+ total charge : 28.00000000
+
+RMS change in effective potential (target) : 0.2298954692E-03 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.3169387988E-01 ( 0.1000000000E-03)
+Charge distance (target) : 0.2800108022E-03 ( 0.1000000000E-02)
+
+Time (CPU seconds) : 2.08
+
++-------------------------+
+| Iteration number : 6 |
++-------------------------+
+
+Using advanced method for search of linearization energies
+REDuction and DMIX in Broyd: 1.0995 0.2000
+
+Energies :
+ Fermi : 0.210241826341
+ sum of eigenvalues : -315.794614485
+ electronic kinetic : 580.620032803
+ core electron kinetic : 569.407139623
+ Coulomb : -1118.84309938
+ Coulomb potential : -843.306596710
+ nuclear-nuclear : -87.7475302353
+ electron-nuclear : -1218.88454159
+ Hartree : 187.788972438
+ Madelung : -697.189801028
+ xc potential : -53.1080505783
+ exchange : -39.4433900184
+ correlation : -1.25825140218
+ total energy : -578.924708000
+
+Density of states at Fermi energy : 0.6320585884E-11
+ (states/Hartree/unit cell)
+
+Charges :
+ core : 20.00000000
+ core leakage : 0.4595817808E-02
+ valence : 8.000000000
+ interstitial : 3.848449301
+ muffin-tins
+ species : 1 (Si)
+ atom 1 : 12.07577535
+ atom 2 : 12.07577535
+ total in muffin-tins : 24.15155070
+ total charge : 28.00000000
+
+RMS change in effective potential (target) : 0.4753546471E-04 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.1316556372E-01 ( 0.1000000000E-03)
+Charge distance (target) : 0.6287249776E-04 ( 0.1000000000E-02)
+
+Time (CPU seconds) : 2.40
+
++-------------------------+
+| Iteration number : 7 |
++-------------------------+
+
+Using advanced method for search of linearization energies
+REDuction and DMIX in Broyd: 1.0999 0.2000
+
+Energies :
+ Fermi : 0.210226910522
+ sum of eigenvalues : -315.794444120
+ electronic kinetic : 580.619472449
+ core electron kinetic : 569.406207139
+ Coulomb : -1118.84220653
+ Coulomb potential : -843.305918915
+ nuclear-nuclear : -87.7475302353
+ electron-nuclear : -1218.88343368
+ Hartree : 187.788757384
+ Madelung : -697.189247077
+ xc potential : -53.1079976543
+ exchange : -39.4433508173
+ correlation : -1.25825006363
+ total energy : -578.924334966
+
+Density of states at Fermi energy : 0.6319537310E-11
+ (states/Hartree/unit cell)
+
+Charges :
+ core : 20.00000000
+ core leakage : 0.4595960491E-02
+ valence : 8.000000000
+ interstitial : 3.848392762
+ muffin-tins
+ species : 1 (Si)
+ atom 1 : 12.07580362
+ atom 2 : 12.07580362
+ total in muffin-tins : 24.15160724
+ total charge : 28.00000000
+
+RMS change in effective potential (target) : 0.2092693907E-05 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.3730340075E-03 ( 0.1000000000E-03)
+Charge distance (target) : 0.7759702657E-05 ( 0.1000000000E-02)
+
+Time (CPU seconds) : 2.71
+
++-------------------------+
+| Iteration number : 8 |
++-------------------------+
+
+Using advanced method for search of linearization energies
+REDuction and DMIX in Broyd: 1.1000 0.2000
+
+Energies :
+ Fermi : 0.210227571119
+ sum of eigenvalues : -315.794388807
+ electronic kinetic : 580.619522709
+ core electron kinetic : 569.406231107
+ Coulomb : -1118.84217543
+ Coulomb potential : -843.305917547
+ nuclear-nuclear : -87.7475302353
+ electron-nuclear : -1218.88337283
+ Hartree : 187.788727643
+ Madelung : -697.189216652
+ xc potential : -53.1079939697
+ exchange : -39.4433480160
+ correlation : -1.25825008937
+ total energy : -578.924250821
+
+Density of states at Fermi energy : 0.6319509142E-11
+ (states/Hartree/unit cell)
+
+Charges :
+ core : 20.00000000
+ core leakage : 0.4595968268E-02
+ valence : 8.000000000
+ interstitial : 3.848396322
+ muffin-tins
+ species : 1 (Si)
+ atom 1 : 12.07580184
+ atom 2 : 12.07580184
+ total in muffin-tins : 24.15160368
+ total charge : 28.00000000
+
+RMS change in effective potential (target) : 0.1563807964E-06 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.8414481385E-04 ( 0.1000000000E-03)
+Charge distance (target) : 0.2981820782E-06 ( 0.1000000000E-02)
+
+Convergence targets achieved
+
+Time (CPU seconds) : 3.02
+
++-------------------------+
+| Iteration number : 9 |
++-------------------------+
+
+Using advanced method for search of linearization energies
+REDuction and DMIX in Broyd: 1.1000 0.2000
+
+Energies :
+ Fermi : 0.210227577630
+ sum of eigenvalues : -315.794385173
+ electronic kinetic : 580.619525093
+ core electron kinetic : 569.406231638
+ Coulomb : -1118.84217258
+ Coulomb potential : -843.305916564
+ nuclear-nuclear : -87.7475302353
+ electron-nuclear : -1218.88336812
+ Hartree : 187.788725781
+ Madelung : -697.189214298
+ xc potential : -53.1079937025
+ exchange : -39.4433478149
+ correlation : -1.25825008804
+ total energy : -578.924245390
+
+Density of states at Fermi energy : 0.6320437071E-11
+ (states/Hartree/unit cell)
+
+Charges :
+ core : 20.00000000
+ core leakage : 0.4595971295E-02
+ valence : 8.000000000
+ interstitial : 3.848396412
+ muffin-tins
+ species : 1 (Si)
+ atom 1 : 12.07580179
+ atom 2 : 12.07580179
+ total in muffin-tins : 24.15160359
+ total charge : 28.00000000
+
++------------------------------+
+| Self-consistent loop stopped |
++------------------------------+
+
+Wrote STATE.OUT
+
+Timings (CPU seconds) :
+ initialisation : 0.33
+ Hamiltonian and overlap matrix set up : 0.18
+ first-variational secular equation : 0.38
+ charge density calculation : 0.17
+ potential calculation : 2.27
+ total : 3.33
+
++-------------------------+
+| EXCITING Lithium stopped |
++-------------------------+
diff --git a/test/examples/lithium/KPOINTS.OUT b/test/examples/lithium/KPOINTS.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..6f0797448b004080806bb6e8a3531afaf6f08ecb
--- /dev/null
+++ b/test/examples/lithium/KPOINTS.OUT
@@ -0,0 +1,4 @@
+ 3 : nkpt; k-point, vkl, wkpt, nmat below
+ 1 0.000000000 0.000000000 0.000000000 0.1250000000 189
+ 2 0.5000000000 0.000000000 0.000000000 0.5000000000 188
+ 3 0.5000000000 0.5000000000 0.000000000 0.3750000000 194
diff --git a/test/examples/lithium/LATTICE.OUT b/test/examples/lithium/LATTICE.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..25e9275451cfe219d1bf973032e77cedb2d033f8
--- /dev/null
+++ b/test/examples/lithium/LATTICE.OUT
@@ -0,0 +1,41 @@
+
++----------------------------+
+| Real-space lattice vectors |
++----------------------------+
+
+vector a1 : 5.130000000 5.130000000 0.000000000
+vector a2 : 5.130000000 0.000000000 5.130000000
+vector a3 : 0.000000000 5.130000000 5.130000000
+
+Stored column-wise as a matrix :
+ 5.130000000 5.130000000 0.000000000
+ 5.130000000 0.000000000 5.130000000
+ 0.000000000 5.130000000 5.130000000
+
+Inverse of matrix :
+ 0.9746588694E-01 0.9746588694E-01 -0.9746588694E-01
+ 0.9746588694E-01 -0.9746588694E-01 0.9746588694E-01
+ -0.9746588694E-01 0.9746588694E-01 0.9746588694E-01
+
+Unit cell volume : 270.0113940
+
+
++----------------------------------+
+| Reciprocal-space lattice vectors |
++----------------------------------+
+
+vector b1 : 0.6123962288 0.6123962288 -0.6123962288
+vector b2 : 0.6123962288 -0.6123962288 0.6123962288
+vector b3 : -0.6123962288 0.6123962288 0.6123962288
+
+Stored column-wise as a matrix :
+ 0.6123962288 0.6123962288 -0.6123962288
+ 0.6123962288 -0.6123962288 0.6123962288
+ -0.6123962288 0.6123962288 0.6123962288
+
+Inverse of matrix :
+ 0.8164648581 0.8164648581 -0.000000000
+ 0.8164648581 -0.1617694399E-16 0.8164648581
+ -0.1617694399E-16 0.8164648581 0.8164648581
+
+Brillouin zone volume : 0.9186657265
diff --git a/test/examples/lithium/LINENGY.OUT b/test/examples/lithium/LINENGY.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..ca2fbd2f2567d2418c954f2ecfa6cb209f93a1f5
--- /dev/null
+++ b/test/examples/lithium/LINENGY.OUT
@@ -0,0 +1,48 @@
+
+Species : 1 (Si), atom : 1
+ APW functions :
+ l = 0, order = 1 : 0.1500000000
+ l = 1, order = 1 : 0.2525000000
+ l = 2, order = 1 : 0.8075000000
+ l = 3, order = 1 : 0.1500000000
+ l = 4, order = 1 : 0.1500000000
+ l = 5, order = 1 : 0.1500000000
+ l = 6, order = 1 : 0.1500000000
+ l = 7, order = 1 : 0.1500000000
+ l = 8, order = 1 : 0.1500000000
+ l = 9, order = 1 : 0.1500000000
+ l = 10, order = 1 : 0.1500000000
+ local-orbital functions :
+ l.o. = 1, l = 0, order = 1 : 0.1500000000
+ l.o. = 1, l = 0, order = 2 : 0.1500000000
+ l.o. = 2, l = 1, order = 1 : 0.2525000000
+ l.o. = 2, l = 1, order = 2 : 0.2525000000
+ l.o. = 3, l = 2, order = 1 : 0.8075000000
+ l.o. = 3, l = 2, order = 2 : 0.8075000000
+ l.o. = 4, l = 0, order = 1 : 0.1500000000
+ l.o. = 4, l = 0, order = 2 : 0.1500000000
+ l.o. = 4, l = 0, order = 3 : -0.1496000000
+
+Species : 1 (Si), atom : 2
+ APW functions :
+ l = 0, order = 1 : 0.1500000000
+ l = 1, order = 1 : 0.2525000000
+ l = 2, order = 1 : 0.8075000000
+ l = 3, order = 1 : 0.1500000000
+ l = 4, order = 1 : 0.1500000000
+ l = 5, order = 1 : 0.1500000000
+ l = 6, order = 1 : 0.1500000000
+ l = 7, order = 1 : 0.1500000000
+ l = 8, order = 1 : 0.1500000000
+ l = 9, order = 1 : 0.1500000000
+ l = 10, order = 1 : 0.1500000000
+ local-orbital functions :
+ l.o. = 1, l = 0, order = 1 : 0.1500000000
+ l.o. = 1, l = 0, order = 2 : 0.1500000000
+ l.o. = 2, l = 1, order = 1 : 0.2525000000
+ l.o. = 2, l = 1, order = 2 : 0.2525000000
+ l.o. = 3, l = 2, order = 1 : 0.8075000000
+ l.o. = 3, l = 2, order = 2 : 0.8075000000
+ l.o. = 4, l = 0, order = 1 : 0.1500000000
+ l.o. = 4, l = 0, order = 2 : 0.1500000000
+ l.o. = 4, l = 0, order = 3 : -0.1496000000
diff --git a/test/examples/lithium/OCCSV.OUT b/test/examples/lithium/OCCSV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..ad68ee2d539a2b3c029a2cad577cf8cb06414671
Binary files /dev/null and b/test/examples/lithium/OCCSV.OUT differ
diff --git a/test/examples/lithium/PCHARGE.OUT b/test/examples/lithium/PCHARGE.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..f15ea67accfcb589477d6d2f7e95f41081b14516
--- /dev/null
+++ b/test/examples/lithium/PCHARGE.OUT
@@ -0,0 +1,1260 @@
+
+iteration number: 1
+ 10 : nstsv
+ 0.000000 : muffin-tin charge
+ 1 : state
+ sum over atoms and lm : 0.000000
+ Species : 1 (Si), atom : 1
+ sum over lm : 0.000000
+ l-value : 0 , sum over m : 0.000000 ; m-components below
+ 0.000000
+ l-value : 1 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000
+ l-value : 2 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 3 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 4 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 5 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 6 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ Species : 1 (Si), atom : 2
+ sum over lm : 0.000000
+ l-value : 0 , sum over m : 0.000000 ; m-components below
+ 0.000000
+ l-value : 1 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000
+ l-value : 2 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 3 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 4 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 5 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 6 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ 2 : state
+ sum over atoms and lm : 0.000000
+ Species : 1 (Si), atom : 1
+ sum over lm : 0.000000
+ l-value : 0 , sum over m : 0.000000 ; m-components below
+ 0.000000
+ l-value : 1 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000
+ l-value : 2 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 3 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 4 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 5 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 6 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ Species : 1 (Si), atom : 2
+ sum over lm : 0.000000
+ l-value : 0 , sum over m : 0.000000 ; m-components below
+ 0.000000
+ l-value : 1 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000
+ l-value : 2 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 3 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 4 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 5 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 6 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ 3 : state
+ sum over atoms and lm : 0.000000
+ Species : 1 (Si), atom : 1
+ sum over lm : 0.000000
+ l-value : 0 , sum over m : 0.000000 ; m-components below
+ 0.000000
+ l-value : 1 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000
+ l-value : 2 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 3 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 4 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 5 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 6 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ Species : 1 (Si), atom : 2
+ sum over lm : 0.000000
+ l-value : 0 , sum over m : 0.000000 ; m-components below
+ 0.000000
+ l-value : 1 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000
+ l-value : 2 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 3 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 4 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 5 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 6 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ 4 : state
+ sum over atoms and lm : 0.000000
+ Species : 1 (Si), atom : 1
+ sum over lm : 0.000000
+ l-value : 0 , sum over m : 0.000000 ; m-components below
+ 0.000000
+ l-value : 1 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000
+ l-value : 2 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 3 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 4 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 5 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 6 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ Species : 1 (Si), atom : 2
+ sum over lm : 0.000000
+ l-value : 0 , sum over m : 0.000000 ; m-components below
+ 0.000000
+ l-value : 1 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000
+ l-value : 2 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 3 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 4 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 5 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ l-value : 6 , sum over m : 0.000000 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+
+iteration number: 2
+ 10 : nstsv
+ 4.113035 : muffin-tin charge
+ 1 : state
+ sum over atoms and lm : 1.079020
+ Species : 1 (Si), atom : 1
+ sum over lm : 0.639033
+ l-value : 0 , sum over m : 0.608854 ; m-components below
+ 0.608854
+ l-value : 1 , sum over m : 0.022125 ; m-components below
+ 0.008312 0.005501 0.008312
+ l-value : 2 , sum over m : 0.006737 ; m-components below
+ 0.001367 0.001812 0.000379 0.001812 0.001367
+ l-value : 3 , sum over m : 0.001208 ; m-components below
+ 0.000031 0.000538 0.000018 0.000034 0.000018 0.000538 0.000031
+ l-value : 4 , sum over m : 0.000098 ; m-components below
+ 0.000011 0.000006 0.000008 0.000001 0.000048 0.000001 0.000008 0.000006 0.000011
+ l-value : 5 , sum over m : 0.000008 ; m-components below
+ 0.000000 0.000002 0.000001 0.000000 0.000001 0.000000 0.000001 0.000000 0.000001 0.000002 0.000000
+ l-value : 6 , sum over m : 0.000003 ; m-components below
+ 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000
+ Species : 1 (Si), atom : 2
+ sum over lm : 0.439987
+ l-value : 0 , sum over m : 0.333746 ; m-components below
+ 0.333746
+ l-value : 1 , sum over m : 0.093941 ; m-components below
+ 0.044220 0.005501 0.044220
+ l-value : 2 , sum over m : 0.010849 ; m-components below
+ 0.000839 0.004572 0.000028 0.004572 0.000839
+ l-value : 3 , sum over m : 0.001284 ; m-components below
+ 0.000150 0.000384 0.000090 0.000034 0.000090 0.000384 0.000150
+ l-value : 4 , sum over m : 0.000149 ; m-components below
+ 0.000010 0.000042 0.000002 0.000006 0.000029 0.000006 0.000002 0.000042 0.000010
+ l-value : 5 , sum over m : 0.000014 ; m-components below
+ 0.000001 0.000001 0.000002 0.000000 0.000003 0.000000 0.000003 0.000000 0.000002 0.000001 0.000001
+ l-value : 6 , sum over m : 0.000002 ; m-components below
+ 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000
+ 2 : state
+ sum over atoms and lm : 0.984021
+ Species : 1 (Si), atom : 1
+ sum over lm : 0.392487
+ l-value : 0 , sum over m : 0.123993 ; m-components below
+ 0.123993
+ l-value : 1 , sum over m : 0.251278 ; m-components below
+ 0.096649 0.057942 0.096687
+ l-value : 2 , sum over m : 0.016345 ; m-components below
+ 0.001755 0.006407 0.000028 0.006401 0.001755
+ l-value : 3 , sum over m : 0.000594 ; m-components below
+ 0.000160 0.000016 0.000096 0.000050 0.000096 0.000016 0.000160
+ l-value : 4 , sum over m : 0.000241 ; m-components below
+ 0.000001 0.000082 0.000025 0.000012 0.000003 0.000012 0.000025 0.000082 0.000001
+ l-value : 5 , sum over m : 0.000034 ; m-components below
+ 0.000002 0.000003 0.000006 0.000000 0.000005 0.000003 0.000005 0.000000 0.000006 0.000003 0.000002
+ l-value : 6 , sum over m : 0.000002 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ Species : 1 (Si), atom : 2
+ sum over lm : 0.591534
+ l-value : 0 , sum over m : 0.399101 ; m-components below
+ 0.399101
+ l-value : 1 , sum over m : 0.179461 ; m-components below
+ 0.060740 0.057942 0.060778
+ l-value : 2 , sum over m : 0.012233 ; m-components below
+ 0.002283 0.003647 0.000379 0.003641 0.002283
+ l-value : 3 , sum over m : 0.000518 ; m-components below
+ 0.000041 0.000169 0.000024 0.000050 0.000024 0.000169 0.000041
+ l-value : 4 , sum over m : 0.000189 ; m-components below
+ 0.000001 0.000046 0.000030 0.000007 0.000022 0.000007 0.000030 0.000046 0.000001
+ l-value : 5 , sum over m : 0.000029 ; m-components below
+ 0.000002 0.000004 0.000004 0.000000 0.000003 0.000003 0.000003 0.000000 0.000004 0.000004 0.000002
+ l-value : 6 , sum over m : 0.000003 ; m-components below
+ 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000
+ 3 : state
+ sum over atoms and lm : 1.024997
+ Species : 1 (Si), atom : 1
+ sum over lm : 0.512499
+ l-value : 0 , sum over m : 0.000000 ; m-components below
+ 0.000000
+ l-value : 1 , sum over m : 0.482648 ; m-components below
+ 0.094957 0.289596 0.098095
+ l-value : 2 , sum over m : 0.027192 ; m-components below
+ 0.007787 0.004879 0.002570 0.004066 0.007891
+ l-value : 3 , sum over m : 0.002314 ; m-components below
+ 0.000521 0.000205 0.000250 0.000351 0.000265 0.000205 0.000516
+ l-value : 4 , sum over m : 0.000281 ; m-components below
+ 0.000009 0.000025 0.000059 0.000045 0.000006 0.000045 0.000059 0.000024 0.000009
+ l-value : 5 , sum over m : 0.000056 ; m-components below
+ 0.000003 0.000012 0.000005 0.000005 0.000002 0.000004 0.000002 0.000005 0.000004 0.000012 0.000003
+ l-value : 6 , sum over m : 0.000008 ; m-components below
+ 0.000000 0.000001 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 0.000001 0.000000
+ Species : 1 (Si), atom : 2
+ sum over lm : 0.512499
+ l-value : 0 , sum over m : 0.000000 ; m-components below
+ 0.000000
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+ l-value : 1 , sum over m : 0.486374 ; m-components below
+ 0.104122 0.273741 0.108510
+ l-value : 2 , sum over m : 0.027944 ; m-components below
+ 0.006764 0.005952 0.002498 0.006289 0.006441
+ l-value : 3 , sum over m : 0.002317 ; m-components below
+ 0.000537 0.000205 0.000269 0.000333 0.000234 0.000205 0.000534
+ l-value : 4 , sum over m : 0.000301 ; m-components below
+ 0.000008 0.000026 0.000066 0.000047 0.000006 0.000047 0.000064 0.000028 0.000010
+ l-value : 5 , sum over m : 0.000060 ; m-components below
+ 0.000003 0.000011 0.000007 0.000005 0.000003 0.000004 0.000003 0.000005 0.000008 0.000010 0.000003
+ l-value : 6 , sum over m : 0.000008 ; m-components below
+ 0.000000 0.000002 0.000000 0.000001 0.000001 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 0.000002 0.000000
+ Species : 1 (Si), atom : 2
+ sum over lm : 0.517004
+ l-value : 0 , sum over m : 0.000000 ; m-components below
+ 0.000000
+ l-value : 1 , sum over m : 0.486374 ; m-components below
+ 0.103986 0.274014 0.108374
+ l-value : 2 , sum over m : 0.027944 ; m-components below
+ 0.006766 0.005950 0.002498 0.006287 0.006443
+ l-value : 3 , sum over m : 0.002317 ; m-components below
+ 0.000536 0.000206 0.000268 0.000333 0.000234 0.000206 0.000534
+ l-value : 4 , sum over m : 0.000301 ; m-components below
+ 0.000009 0.000026 0.000066 0.000046 0.000006 0.000046 0.000064 0.000028 0.000010
+ l-value : 5 , sum over m : 0.000060 ; m-components below
+ 0.000003 0.000011 0.000007 0.000005 0.000003 0.000004 0.000003 0.000005 0.000008 0.000010 0.000003
+ l-value : 6 , sum over m : 0.000008 ; m-components below
+ 0.000000 0.000002 0.000000 0.000001 0.000001 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 0.000002 0.000000
+
+iteration number: 8
+ 10 : nstsv
+ 4.154371 : muffin-tin charge
+ 1 : state
+ sum over atoms and lm : 1.089020
+ Species : 1 (Si), atom : 1
+ sum over lm : 0.656756
+ l-value : 0 , sum over m : 0.630572 ; m-components below
+ 0.630572
+ l-value : 1 , sum over m : 0.018294 ; m-components below
+ 0.006376 0.005542 0.006376
+ l-value : 2 , sum over m : 0.006476 ; m-components below
+ 0.001373 0.001675 0.000380 0.001675 0.001373
+ l-value : 3 , sum over m : 0.001300 ; m-components below
+ 0.000026 0.000590 0.000015 0.000036 0.000015 0.000590 0.000026
+ l-value : 4 , sum over m : 0.000103 ; m-components below
+ 0.000012 0.000005 0.000008 0.000001 0.000053 0.000001 0.000008 0.000005 0.000012
+ l-value : 5 , sum over m : 0.000008 ; m-components below
+ 0.000000 0.000002 0.000001 0.000000 0.000001 0.000000 0.000001 0.000000 0.000001 0.000002 0.000000
+ l-value : 6 , sum over m : 0.000003 ; m-components below
+ 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000
+ Species : 1 (Si), atom : 2
+ sum over lm : 0.432264
+ l-value : 0 , sum over m : 0.321400 ; m-components below
+ 0.321400
+ l-value : 1 , sum over m : 0.097921 ; m-components below
+ 0.046189 0.005542 0.046189
+ l-value : 2 , sum over m : 0.011394 ; m-components below
+ 0.000815 0.004877 0.000008 0.004877 0.000815
+ l-value : 3 , sum over m : 0.001367 ; m-components below
+ 0.000163 0.000404 0.000098 0.000036 0.000098 0.000404 0.000163
+ l-value : 4 , sum over m : 0.000165 ; m-components below
+ 0.000011 0.000048 0.000002 0.000007 0.000030 0.000007 0.000002 0.000048 0.000011
+ l-value : 5 , sum over m : 0.000015 ; m-components below
+ 0.000001 0.000001 0.000003 0.000000 0.000003 0.000000 0.000003 0.000000 0.000003 0.000001 0.000001
+ l-value : 6 , sum over m : 0.000003 ; m-components below
+ 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000
+ 2 : state
+ sum over atoms and lm : 0.997337
+ Species : 1 (Si), atom : 1
+ sum over lm : 0.386423
+ l-value : 0 , sum over m : 0.112083 ; m-components below
+ 0.112083
+ l-value : 1 , sum over m : 0.256326 ; m-components below
+ 0.078587 0.068003 0.109736
+ l-value : 2 , sum over m : 0.017079 ; m-components below
+ 0.002507 0.008428 0.000008 0.003629 0.002507
+ l-value : 3 , sum over m : 0.000634 ; m-components below
+ 0.000190 0.000009 0.000089 0.000076 0.000114 0.000009 0.000148
+ l-value : 4 , sum over m : 0.000262 ; m-components below
+ 0.000001 0.000089 0.000026 0.000013 0.000002 0.000013 0.000026 0.000090 0.000001
+ l-value : 5 , sum over m : 0.000037 ; m-components below
+ 0.000003 0.000004 0.000008 0.000000 0.000004 0.000003 0.000006 0.000000 0.000002 0.000004 0.000003
+ l-value : 6 , sum over m : 0.000003 ; m-components below
+ 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ Species : 1 (Si), atom : 2
+ sum over lm : 0.610914
+ l-value : 0 , sum over m : 0.421256 ; m-components below
+ 0.421256
+ l-value : 1 , sum over m : 0.176698 ; m-components below
+ 0.038774 0.068003 0.069922
+ l-value : 2 , sum over m : 0.012161 ; m-components below
+ 0.003065 0.005225 0.000380 0.000426 0.003065
+ l-value : 3 , sum over m : 0.000566 ; m-components below
+ 0.000052 0.000195 0.000006 0.000076 0.000031 0.000195 0.000010
+ l-value : 4 , sum over m : 0.000200 ; m-components below
+ 0.000002 0.000046 0.000033 0.000007 0.000025 0.000007 0.000033 0.000047 0.000002
+ l-value : 5 , sum over m : 0.000030 ; m-components below
+ 0.000002 0.000005 0.000007 0.000000 0.000002 0.000003 0.000004 0.000000 0.000000 0.000005 0.000002
+ l-value : 6 , sum over m : 0.000003 ; m-components below
+ 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000
+ 3 : state
+ sum over atoms and lm : 1.034007
+ Species : 1 (Si), atom : 1
+ sum over lm : 0.517003
+ l-value : 0 , sum over m : 0.000000 ; m-components below
+ 0.000000
+ l-value : 1 , sum over m : 0.486374 ; m-components below
+ 0.211512 0.094040 0.180822
+ l-value : 2 , sum over m : 0.027944 ; m-components below
+ 0.002595 0.008993 0.000004 0.013774 0.002578
+ l-value : 3 , sum over m : 0.002317 ; m-components below
+ 0.000151 0.000508 0.000474 0.000035 0.000447 0.000508 0.000193
+ l-value : 4 , sum over m : 0.000301 ; m-components below
+ 0.000017 0.000076 0.000041 0.000017 0.000000 0.000017 0.000041 0.000075 0.000017
+ l-value : 5 , sum over m : 0.000060 ; m-components below
+ 0.000002 0.000007 0.000007 0.000001 0.000010 0.000003 0.000008 0.000001 0.000013 0.000007 0.000002
+ l-value : 6 , sum over m : 0.000008 ; m-components below
+ 0.000000 0.000001 0.000001 0.000001 0.000000 0.000001 0.000000 0.000001 0.000000 0.000001 0.000001 0.000001 0.000000
+ Species : 1 (Si), atom : 2
+ sum over lm : 0.517003
+ l-value : 0 , sum over m : 0.000000 ; m-components below
+ 0.000000
+ l-value : 1 , sum over m : 0.486373 ; m-components below
+ 0.210415 0.096233 0.179725
+ l-value : 2 , sum over m : 0.027944 ; m-components below
+ 0.002611 0.008977 0.000004 0.013757 0.002595
+ l-value : 3 , sum over m : 0.002317 ; m-components below
+ 0.000148 0.000514 0.000472 0.000035 0.000445 0.000514 0.000190
+ l-value : 4 , sum over m : 0.000301 ; m-components below
+ 0.000017 0.000076 0.000042 0.000016 0.000000 0.000016 0.000042 0.000075 0.000017
+ l-value : 5 , sum over m : 0.000060 ; m-components below
+ 0.000002 0.000007 0.000007 0.000001 0.000010 0.000004 0.000008 0.000001 0.000013 0.000007 0.000002
+ l-value : 6 , sum over m : 0.000008 ; m-components below
+ 0.000000 0.000001 0.000001 0.000001 0.000000 0.000001 0.000000 0.000001 0.000000 0.000001 0.000001 0.000001 0.000000
+ 4 : state
+ sum over atoms and lm : 1.034007
+ Species : 1 (Si), atom : 1
+ sum over lm : 0.517003
+ l-value : 0 , sum over m : 0.000000 ; m-components below
+ 0.000000
+ l-value : 1 , sum over m : 0.486373 ; m-components below
+ 0.104496 0.277840 0.104038
+ l-value : 2 , sum over m : 0.027944 ; m-components below
+ 0.006827 0.005879 0.002498 0.005898 0.006843
+ l-value : 3 , sum over m : 0.002317 ; m-components below
+ 0.000531 0.000208 0.000248 0.000339 0.000250 0.000208 0.000532
+ l-value : 4 , sum over m : 0.000301 ; m-components below
+ 0.000009 0.000027 0.000065 0.000046 0.000006 0.000046 0.000065 0.000026 0.000009
+ l-value : 5 , sum over m : 0.000060 ; m-components below
+ 0.000003 0.000011 0.000007 0.000005 0.000003 0.000004 0.000003 0.000005 0.000007 0.000011 0.000003
+ l-value : 6 , sum over m : 0.000008 ; m-components below
+ 0.000000 0.000002 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 0.000002 0.000000
+ Species : 1 (Si), atom : 2
+ sum over lm : 0.517003
+ l-value : 0 , sum over m : 0.000000 ; m-components below
+ 0.000000
+ l-value : 1 , sum over m : 0.486373 ; m-components below
+ 0.105592 0.275646 0.105135
+ l-value : 2 , sum over m : 0.027944 ; m-components below
+ 0.006810 0.005896 0.002498 0.005914 0.006826
+ l-value : 3 , sum over m : 0.002317 ; m-components below
+ 0.000534 0.000203 0.000250 0.000339 0.000252 0.000203 0.000535
+ l-value : 4 , sum over m : 0.000301 ; m-components below
+ 0.000009 0.000027 0.000064 0.000047 0.000006 0.000047 0.000065 0.000027 0.000009
+ l-value : 5 , sum over m : 0.000060 ; m-components below
+ 0.000003 0.000011 0.000007 0.000005 0.000003 0.000004 0.000003 0.000005 0.000007 0.000011 0.000003
+ l-value : 6 , sum over m : 0.000008 ; m-components below
+ 0.000000 0.000002 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 0.000002 0.000000
+
+iteration number: 9
+ 10 : nstsv
+ 4.154371 : muffin-tin charge
+ 1 : state
+ sum over atoms and lm : 1.089020
+ Species : 1 (Si), atom : 1
+ sum over lm : 0.650252
+ l-value : 0 , sum over m : 0.621615 ; m-components below
+ 0.621615
+ l-value : 1 , sum over m : 0.020601 ; m-components below
+ 0.007529 0.005542 0.007529
+ l-value : 2 , sum over m : 0.006618 ; m-components below
+ 0.001357 0.001767 0.000369 0.001767 0.001357
+ l-value : 3 , sum over m : 0.001301 ; m-components below
+ 0.000030 0.000585 0.000018 0.000036 0.000018 0.000585 0.000030
+ l-value : 4 , sum over m : 0.000105 ; m-components below
+ 0.000012 0.000006 0.000008 0.000001 0.000052 0.000001 0.000008 0.000006 0.000012
+ l-value : 5 , sum over m : 0.000009 ; m-components below
+ 0.000000 0.000002 0.000001 0.000000 0.000001 0.000000 0.000001 0.000000 0.000001 0.000002 0.000000
+ l-value : 6 , sum over m : 0.000003 ; m-components below
+ 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000
+ Species : 1 (Si), atom : 2
+ sum over lm : 0.438769
+ l-value : 0 , sum over m : 0.330357 ; m-components below
+ 0.330357
+ l-value : 1 , sum over m : 0.095614 ; m-components below
+ 0.045036 0.005542 0.045036
+ l-value : 2 , sum over m : 0.011251 ; m-components below
+ 0.000832 0.004785 0.000019 0.004785 0.000832
+ l-value : 3 , sum over m : 0.001365 ; m-components below
+ 0.000159 0.000410 0.000095 0.000036 0.000095 0.000410 0.000159
+ l-value : 4 , sum over m : 0.000163 ; m-components below
+ 0.000011 0.000046 0.000002 0.000007 0.000031 0.000007 0.000002 0.000046 0.000011
+ l-value : 5 , sum over m : 0.000015 ; m-components below
+ 0.000001 0.000001 0.000003 0.000000 0.000003 0.000000 0.000003 0.000000 0.000003 0.000001 0.000001
+ l-value : 6 , sum over m : 0.000003 ; m-components below
+ 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000
+ 2 : state
+ sum over atoms and lm : 0.997337
+ Species : 1 (Si), atom : 1
+ sum over lm : 0.392927
+ l-value : 0 , sum over m : 0.121041 ; m-components below
+ 0.121041
+ l-value : 1 , sum over m : 0.254019 ; m-components below
+ 0.104426 0.071624 0.077969
+ l-value : 2 , sum over m : 0.016936 ; m-components below
+ 0.002802 0.003618 0.000019 0.007695 0.002802
+ l-value : 3 , sum over m : 0.000632 ; m-components below
+ 0.000144 0.000014 0.000108 0.000084 0.000087 0.000014 0.000180
+ l-value : 4 , sum over m : 0.000260 ; m-components below
+ 0.000001 0.000089 0.000027 0.000013 0.000003 0.000013 0.000027 0.000088 0.000001
+ l-value : 5 , sum over m : 0.000037 ; m-components below
+ 0.000003 0.000005 0.000002 0.000000 0.000006 0.000003 0.000004 0.000000 0.000007 0.000005 0.000003
+ l-value : 6 , sum over m : 0.000003 ; m-components below
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000
+ Species : 1 (Si), atom : 2
+ sum over lm : 0.604410
+ l-value : 0 , sum over m : 0.412298 ; m-components below
+ 0.412298
+ l-value : 1 , sum over m : 0.179005 ; m-components below
+ 0.066919 0.071624 0.040462
+ l-value : 2 , sum over m : 0.012303 ; m-components below
+ 0.003328 0.000601 0.000369 0.004678 0.003328
+ l-value : 3 , sum over m : 0.000568 ; m-components below
+ 0.000015 0.000190 0.000030 0.000084 0.000009 0.000190 0.000051
+ l-value : 4 , sum over m : 0.000202 ; m-components below
+ 0.000002 0.000048 0.000032 0.000007 0.000024 0.000007 0.000032 0.000048 0.000002
+ l-value : 5 , sum over m : 0.000031 ; m-components below
+ 0.000002 0.000006 0.000000 0.000000 0.000003 0.000003 0.000002 0.000000 0.000006 0.000006 0.000002
+ l-value : 6 , sum over m : 0.000003 ; m-components below
+ 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000
+ 3 : state
+ sum over atoms and lm : 1.034007
+ Species : 1 (Si), atom : 1
+ sum over lm : 0.517003
+ l-value : 0 , sum over m : 0.000000 ; m-components below
+ 0.000000
+ l-value : 1 , sum over m : 0.486374 ; m-components below
+ 0.188165 0.083952 0.214257
+ l-value : 2 , sum over m : 0.027944 ; m-components below
+ 0.002401 0.013591 0.000000 0.009542 0.002410
+ l-value : 3 , sum over m : 0.002317 ; m-components below
+ 0.000202 0.000489 0.000459 0.000030 0.000482 0.000489 0.000167
+ l-value : 4 , sum over m : 0.000301 ; m-components below
+ 0.000017 0.000078 0.000037 0.000018 0.000000 0.000018 0.000037 0.000078 0.000017
+ l-value : 5 , sum over m : 0.000060 ; m-components below
+ 0.000002 0.000006 0.000013 0.000001 0.000008 0.000003 0.000010 0.000001 0.000007 0.000007 0.000002
+ l-value : 6 , sum over m : 0.000008 ; m-components below
+ 0.000000 0.000001 0.000001 0.000001 0.000000 0.000001 0.000000 0.000001 0.000000 0.000001 0.000001 0.000001 0.000000
+ Species : 1 (Si), atom : 2
+ sum over lm : 0.517003
+ l-value : 0 , sum over m : 0.000000 ; m-components below
+ 0.000000
+ l-value : 1 , sum over m : 0.486374 ; m-components below
+ 0.178686 0.102909 0.204778
+ l-value : 2 , sum over m : 0.027944 ; m-components below
+ 0.002544 0.013447 0.000000 0.009399 0.002553
+ l-value : 3 , sum over m : 0.002317 ; m-components below
+ 0.000176 0.000534 0.000439 0.000033 0.000461 0.000534 0.000140
+ l-value : 4 , sum over m : 0.000301 ; m-components below
+ 0.000018 0.000073 0.000045 0.000015 0.000000 0.000015 0.000045 0.000074 0.000018
+ l-value : 5 , sum over m : 0.000060 ; m-components below
+ 0.000002 0.000007 0.000013 0.000001 0.000008 0.000004 0.000009 0.000001 0.000007 0.000007 0.000002
+ l-value : 6 , sum over m : 0.000008 ; m-components below
+ 0.000000 0.000001 0.000001 0.000001 0.000000 0.000001 0.000000 0.000001 0.000000 0.000001 0.000001 0.000001 0.000000
+ 4 : state
+ sum over atoms and lm : 1.034006
+ Species : 1 (Si), atom : 1
+ sum over lm : 0.517003
+ l-value : 0 , sum over m : 0.000000 ; m-components below
+ 0.000000
+ l-value : 1 , sum over m : 0.486373 ; m-components below
+ 0.100851 0.284307 0.101216
+ l-value : 2 , sum over m : 0.027944 ; m-components below
+ 0.006742 0.005998 0.002501 0.005970 0.006733
+ l-value : 3 , sum over m : 0.002317 ; m-components below
+ 0.000522 0.000228 0.000241 0.000337 0.000240 0.000228 0.000522
+ l-value : 4 , sum over m : 0.000301 ; m-components below
+ 0.000009 0.000024 0.000069 0.000045 0.000006 0.000045 0.000069 0.000024 0.000010
+ l-value : 5 , sum over m : 0.000060 ; m-components below
+ 0.000003 0.000011 0.000007 0.000005 0.000003 0.000004 0.000003 0.000005 0.000007 0.000011 0.000003
+ l-value : 6 , sum over m : 0.000008 ; m-components below
+ 0.000000 0.000002 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 0.000002 0.000000
+ Species : 1 (Si), atom : 2
+ sum over lm : 0.517003
+ l-value : 0 , sum over m : 0.000000 ; m-components below
+ 0.000000
+ l-value : 1 , sum over m : 0.486373 ; m-components below
+ 0.110329 0.265350 0.110694
+ l-value : 2 , sum over m : 0.027944 ; m-components below
+ 0.006598 0.006142 0.002501 0.006114 0.006589
+ l-value : 3 , sum over m : 0.002317 ; m-components below
+ 0.000548 0.000183 0.000261 0.000333 0.000260 0.000183 0.000548
+ l-value : 4 , sum over m : 0.000301 ; m-components below
+ 0.000008 0.000029 0.000061 0.000048 0.000006 0.000048 0.000061 0.000029 0.000009
+ l-value : 5 , sum over m : 0.000060 ; m-components below
+ 0.000003 0.000010 0.000007 0.000005 0.000003 0.000004 0.000003 0.000005 0.000007 0.000010 0.000003
+ l-value : 6 , sum over m : 0.000008 ; m-components below
+ 0.000000 0.000002 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 0.000002 0.000000
diff --git a/test/examples/lithium/RMSDVEFF.OUT b/test/examples/lithium/RMSDVEFF.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..49c140fd0c97bece0cf71d4b46cf309bab3a2bdb
--- /dev/null
+++ b/test/examples/lithium/RMSDVEFF.OUT
@@ -0,0 +1,7 @@
+ 0.2955148583E-01
+ 0.1832460489E-01
+ 0.7046239472E-03
+ 0.2298954692E-03
+ 0.4753546471E-04
+ 0.2092693907E-05
+ 0.1563807964E-06
diff --git a/test/examples/lithium/STATE.OUT b/test/examples/lithium/STATE.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..b06966f7284f2ee9d58690446e7bcd407d063da9
Binary files /dev/null and b/test/examples/lithium/STATE.OUT differ
diff --git a/test/examples/lithium/SYMCRYS.OUT b/test/examples/lithium/SYMCRYS.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..267296d25576a6ff556d0e6fc07ccd66cdfdef40
--- /dev/null
+++ b/test/examples/lithium/SYMCRYS.OUT
@@ -0,0 +1,580 @@
+
+(translation vectors and rotation matrices are in lattice coordinates)
+
+ 48 : nsymcrys
+
+Crystal symmetry : 1
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 2
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 -1 -1
+ 0 0 1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 3
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 -1 -1
+ 0 1 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 4
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 -1 -1
+ 0 1 0
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 5
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 -1 -1
+ 1 0 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 6
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 -1 -1
+ 1 0 0
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 7
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ -1 -1 -1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 8
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ -1 -1 -1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 9
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ 0 1 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 10
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ 0 1 0
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 11
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ 1 0 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 12
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ 1 0 0
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 13
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ -1 -1 -1
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 14
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ -1 -1 -1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 15
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ 0 0 1
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 16
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ 0 0 1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 17
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ 1 0 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 18
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ 1 0 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 19
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ -1 -1 -1
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 20
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ -1 -1 -1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 21
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ 0 0 1
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 22
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ 0 0 1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 23
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ 0 1 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 24
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 -1 -1
+ 0 0 1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 25
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ -1 0 0
+ 0 -1 0
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 26
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ -1 0 0
+ 0 -1 0
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 27
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ -1 0 0
+ 0 0 -1
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 28
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ -1 0 0
+ 0 0 -1
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 29
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ -1 0 0
+ 1 1 1
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 30
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ -1 0 0
+ 1 1 1
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 31
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ 0 -1 0
+ -1 0 0
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 32
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ 0 -1 0
+ -1 0 0
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 33
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ 0 -1 0
+ 0 0 -1
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 34
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ 0 -1 0
+ 0 0 -1
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 35
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ 0 -1 0
+ 1 1 1
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 36
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ 0 -1 0
+ 1 1 1
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 37
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ 0 0 -1
+ -1 0 0
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 38
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ 0 0 -1
+ -1 0 0
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 39
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ 0 0 -1
+ 0 -1 0
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 40
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ 0 0 -1
+ 0 -1 0
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 41
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ 0 0 -1
+ 1 1 1
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 42
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ 0 0 -1
+ 1 1 1
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 43
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ 1 1 1
+ -1 0 0
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 44
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ 1 1 1
+ -1 0 0
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 45
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ 1 1 1
+ 0 -1 0
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 46
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ 1 1 1
+ 0 -1 0
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 47
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ 1 1 1
+ 0 0 -1
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 48
+ spatial translation :
+ 0.7500000000 0.7500000000 0.7500000000
+ spatial rotation :
+ 1 1 1
+ 0 0 -1
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
diff --git a/test/examples/lithium/SYMGENR.OUT b/test/examples/lithium/SYMGENR.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..ffe3e4c03391da58f880deb281991710210702af
--- /dev/null
+++ b/test/examples/lithium/SYMGENR.OUT
@@ -0,0 +1,104 @@
+
+Number of elements in symmetry group : 48
+Number of generators for symmetry group : 25
+
+generating element: 29 , number of elemnts in orbit: 6
+ (orbit of generator below)
+ 29 21 25 20 28 1
+
+generating element: 45 , number of elemnts in orbit: 6
+ (orbit of generator below)
+ 45 9 25 4 40 1
+
+generating element: 44 , number of elemnts in orbit: 6
+ (orbit of generator below)
+ 44 13 25 5 36 1
+
+generating element: 37 , number of elemnts in orbit: 6
+ (orbit of generator below)
+ 37 16 25 12 33 1
+
+generating element: 15 , number of elemnts in orbit: 4
+ (orbit of generator below)
+ 15 8 6 1
+
+generating element: 14 , number of elemnts in orbit: 4
+ (orbit of generator below)
+ 14 24 11 1
+
+generating element: 7 , number of elemnts in orbit: 4
+ (orbit of generator below)
+ 7 17 2 1
+
+generating element: 47 , number of elemnts in orbit: 4
+ (orbit of generator below)
+ 47 17 42 1
+
+generating element: 43 , number of elemnts in orbit: 4
+ (orbit of generator below)
+ 43 8 34 1
+
+generating element: 38 , number of elemnts in orbit: 4
+ (orbit of generator below)
+ 38 24 35 1
+
+generating element: 31 , number of elemnts in orbit: 2
+ (orbit of generator below)
+ 31 1
+
+generating element: 41 , number of elemnts in orbit: 2
+ (orbit of generator below)
+ 41 1
+
+generating element: 30 , number of elemnts in orbit: 2
+ (orbit of generator below)
+ 30 1
+
+generating element: 26 , number of elemnts in orbit: 2
+ (orbit of generator below)
+ 26 1
+
+generating element: 10 , number of elemnts in orbit: 2
+ (orbit of generator below)
+ 10 1
+
+generating element: 48 , number of elemnts in orbit: 2
+ (orbit of generator below)
+ 48 1
+
+generating element: 3 , number of elemnts in orbit: 2
+ (orbit of generator below)
+ 3 1
+
+generating element: 32 , number of elemnts in orbit: 2
+ (orbit of generator below)
+ 32 1
+
+generating element: 22 , number of elemnts in orbit: 2
+ (orbit of generator below)
+ 22 1
+
+generating element: 23 , number of elemnts in orbit: 2
+ (orbit of generator below)
+ 23 1
+
+generating element: 19 , number of elemnts in orbit: 2
+ (orbit of generator below)
+ 19 1
+
+generating element: 27 , number of elemnts in orbit: 2
+ (orbit of generator below)
+ 27 1
+
+generating element: 18 , number of elemnts in orbit: 2
+ (orbit of generator below)
+ 18 1
+
+generating element: 46 , number of elemnts in orbit: 2
+ (orbit of generator below)
+ 46 1
+
+generating element: 39 , number of elemnts in orbit: 2
+ (orbit of generator below)
+ 39 1
+
diff --git a/test/examples/lithium/SYMINV.OUT b/test/examples/lithium/SYMINV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..445e3a5670923818ad97de5cec4570d4853e7d7b
--- /dev/null
+++ b/test/examples/lithium/SYMINV.OUT
@@ -0,0 +1,1105 @@
+ 48 : nsymcrys
+
+Crystal symmetry, Bravais symmetry : 1 1
+ inverse operations : 1 1
+ spatial rotation and inverse (lattice coordinates):
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ spatial rotation and inverse (Cartesian coordinates):
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 2 2
+ inverse operations : 7 25
+ spatial rotation and inverse (lattice coordinates):
+ -1 -1 -1 0 0 1
+ 0 0 1 -1 -1 -1
+ 1 0 0 0 1 0
+ spatial rotation and inverse (Cartesian coordinates):
+ -1.000000000 -0.3304942415E-16 -0.3304942415E-16 -1.000000000 0.3304942415E-16 0.3304942415E-16
+ 0.3304942415E-16 0.3304942415E-16 -1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000
+ 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 -1.000000000 0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 3 3
+ inverse operations : 3 3
+ spatial rotation and inverse (lattice coordinates):
+ -1 -1 -1 -1 -1 -1
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ spatial rotation and inverse (Cartesian coordinates):
+ -0.3304942415E-16 -1.000000000 -0.3304942415E-16 -0.3304942415E-16 -1.000000000 -0.3304942415E-16
+ -1.000000000 0.3304942415E-16 0.3304942415E-16 -1.000000000 0.3304942415E-16 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 4 4
+ inverse operations : 9 27
+ spatial rotation and inverse (lattice coordinates):
+ -1 -1 -1 0 0 1
+ 0 1 0 0 1 0
+ 1 0 0 -1 -1 -1
+ spatial rotation and inverse (Cartesian coordinates):
+ -0.3304942415E-16 -1.000000000 -0.3304942415E-16 -0.3304942415E-16 0.3304942415E-16 1.000000000
+ 0.3304942415E-16 0.3304942415E-16 -1.000000000 -1.000000000 -0.3304942415E-16 -0.3304942415E-16
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 -0.3304942415E-16 -1.000000000 -0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 5 5
+ inverse operations : 13 31
+ spatial rotation and inverse (lattice coordinates):
+ -1 -1 -1 0 1 0
+ 1 0 0 -1 -1 -1
+ 0 0 1 0 0 1
+ spatial rotation and inverse (Cartesian coordinates):
+ -0.3304942415E-16 -0.3304942415E-16 -1.000000000 0.3304942415E-16 -1.000000000 0.3304942415E-16
+ -1.000000000 0.3304942415E-16 0.3304942415E-16 -0.3304942415E-16 0.3304942415E-16 1.000000000
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -1.000000000 0.3304942415E-16 0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 6 6
+ inverse operations : 15 33
+ spatial rotation and inverse (lattice coordinates):
+ -1 -1 -1 0 1 0
+ 1 0 0 0 0 1
+ 0 1 0 -1 -1 -1
+ spatial rotation and inverse (Cartesian coordinates):
+ -0.3304942415E-16 -0.3304942415E-16 -1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000
+ 0.3304942415E-16 -1.000000000 0.3304942415E-16 -0.3304942415E-16 -1.000000000 -0.3304942415E-16
+ 1.000000000 -0.3304942415E-16 0.3304942415E-16 -1.000000000 -0.3304942415E-16 -0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 7 25
+ inverse operations : 2 2
+ spatial rotation and inverse (lattice coordinates):
+ 0 0 1 -1 -1 -1
+ -1 -1 -1 0 0 1
+ 0 1 0 1 0 0
+ spatial rotation and inverse (Cartesian coordinates):
+ -1.000000000 0.3304942415E-16 0.3304942415E-16 -1.000000000 -0.3304942415E-16 -0.3304942415E-16
+ 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 0.3304942415E-16 -1.000000000
+ 0.3304942415E-16 -1.000000000 0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 8 26
+ inverse operations : 8 26
+ spatial rotation and inverse (lattice coordinates):
+ 0 0 1 0 0 1
+ -1 -1 -1 -1 -1 -1
+ 1 0 0 1 0 0
+ spatial rotation and inverse (Cartesian coordinates):
+ -1.000000000 0.3304942415E-16 0.3304942415E-16 -1.000000000 0.3304942415E-16 0.3304942415E-16
+ 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16
+ 0.3304942415E-16 0.3304942415E-16 -1.000000000 0.3304942415E-16 0.3304942415E-16 -1.000000000
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 9 27
+ inverse operations : 4 4
+ spatial rotation and inverse (lattice coordinates):
+ 0 0 1 -1 -1 -1
+ 0 1 0 0 1 0
+ -1 -1 -1 1 0 0
+ spatial rotation and inverse (Cartesian coordinates):
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 -1.000000000 -0.3304942415E-16
+ -1.000000000 -0.3304942415E-16 -0.3304942415E-16 0.3304942415E-16 0.3304942415E-16 -1.000000000
+ -0.3304942415E-16 -1.000000000 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 10 28
+ inverse operations : 10 28
+ spatial rotation and inverse (lattice coordinates):
+ 0 0 1 0 0 1
+ 0 1 0 0 1 0
+ 1 0 0 1 0 0
+ spatial rotation and inverse (Cartesian coordinates):
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+ 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 11 29
+ inverse operations : 14 32
+ spatial rotation and inverse (lattice coordinates):
+ 0 0 1 0 1 0
+ 1 0 0 -1 -1 -1
+ -1 -1 -1 1 0 0
+ spatial rotation and inverse (Cartesian coordinates):
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 0.3304942415E-16 -1.000000000 0.3304942415E-16
+ -1.000000000 -0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 -0.3304942415E-16 -1.000000000 0.3304942415E-16 0.3304942415E-16 -1.000000000
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 12 30
+ inverse operations : 16 34
+ spatial rotation and inverse (lattice coordinates):
+ 0 0 1 0 1 0
+ 1 0 0 0 0 1
+ 0 1 0 1 0 0
+ spatial rotation and inverse (Cartesian coordinates):
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 0.3304942415E-16 -0.3304942415E-16 1.000000000
+ 0.3304942415E-16 -0.3304942415E-16 1.000000000 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ 1.000000000 -0.3304942415E-16 0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 13 31
+ inverse operations : 5 5
+ spatial rotation and inverse (lattice coordinates):
+ 0 1 0 -1 -1 -1
+ -1 -1 -1 1 0 0
+ 0 0 1 0 0 1
+ spatial rotation and inverse (Cartesian coordinates):
+ 0.3304942415E-16 -1.000000000 0.3304942415E-16 -0.3304942415E-16 -0.3304942415E-16 -1.000000000
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -1.000000000 0.3304942415E-16 0.3304942415E-16
+ -1.000000000 0.3304942415E-16 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 14 32
+ inverse operations : 11 29
+ spatial rotation and inverse (lattice coordinates):
+ 0 1 0 0 0 1
+ -1 -1 -1 1 0 0
+ 1 0 0 -1 -1 -1
+ spatial rotation and inverse (Cartesian coordinates):
+ 0.3304942415E-16 -1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 -1.000000000 -0.3304942415E-16 -0.3304942415E-16
+ 0.3304942415E-16 0.3304942415E-16 -1.000000000 -0.3304942415E-16 -0.3304942415E-16 -1.000000000
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 15 33
+ inverse operations : 6 6
+ spatial rotation and inverse (lattice coordinates):
+ 0 1 0 -1 -1 -1
+ 0 0 1 1 0 0
+ -1 -1 -1 0 1 0
+ spatial rotation and inverse (Cartesian coordinates):
+ 0.3304942415E-16 -0.3304942415E-16 1.000000000 -0.3304942415E-16 -0.3304942415E-16 -1.000000000
+ -0.3304942415E-16 -1.000000000 -0.3304942415E-16 0.3304942415E-16 -1.000000000 0.3304942415E-16
+ -1.000000000 -0.3304942415E-16 -0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 16 34
+ inverse operations : 12 30
+ spatial rotation and inverse (lattice coordinates):
+ 0 1 0 0 0 1
+ 0 0 1 1 0 0
+ 1 0 0 0 1 0
+ spatial rotation and inverse (Cartesian coordinates):
+ 0.3304942415E-16 -0.3304942415E-16 1.000000000 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 0.3304942415E-16 -0.3304942415E-16 1.000000000
+ 0.3304942415E-16 1.000000000 -0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 17 35
+ inverse operations : 17 35
+ spatial rotation and inverse (lattice coordinates):
+ 0 1 0 0 1 0
+ 1 0 0 1 0 0
+ -1 -1 -1 -1 -1 -1
+ spatial rotation and inverse (Cartesian coordinates):
+ 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16
+ -0.3304942415E-16 -1.000000000 -0.3304942415E-16 -0.3304942415E-16 -1.000000000 -0.3304942415E-16
+ -0.3304942415E-16 -0.3304942415E-16 -1.000000000 -0.3304942415E-16 -0.3304942415E-16 -1.000000000
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 18 36
+ inverse operations : 18 36
+ spatial rotation and inverse (lattice coordinates):
+ 0 1 0 0 1 0
+ 1 0 0 1 0 0
+ 0 0 1 0 0 1
+ spatial rotation and inverse (Cartesian coordinates):
+ 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 19 37
+ inverse operations : 19 37
+ spatial rotation and inverse (lattice coordinates):
+ 1 0 0 1 0 0
+ -1 -1 -1 -1 -1 -1
+ 0 0 1 0 0 1
+ spatial rotation and inverse (Cartesian coordinates):
+ 0.3304942415E-16 0.3304942415E-16 -1.000000000 0.3304942415E-16 0.3304942415E-16 -1.000000000
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -1.000000000 0.3304942415E-16 0.3304942415E-16 -1.000000000 0.3304942415E-16 0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 20 38
+ inverse operations : 21 39
+ spatial rotation and inverse (lattice coordinates):
+ 1 0 0 1 0 0
+ -1 -1 -1 0 0 1
+ 0 1 0 -1 -1 -1
+ spatial rotation and inverse (Cartesian coordinates):
+ 0.3304942415E-16 0.3304942415E-16 -1.000000000 0.3304942415E-16 1.000000000 -0.3304942415E-16
+ 1.000000000 -0.3304942415E-16 0.3304942415E-16 -0.3304942415E-16 -0.3304942415E-16 -1.000000000
+ 0.3304942415E-16 -1.000000000 0.3304942415E-16 -1.000000000 -0.3304942415E-16 -0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 21 39
+ inverse operations : 20 38
+ spatial rotation and inverse (lattice coordinates):
+ 1 0 0 1 0 0
+ 0 0 1 -1 -1 -1
+ -1 -1 -1 0 1 0
+ spatial rotation and inverse (Cartesian coordinates):
+ 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 0.3304942415E-16 -1.000000000
+ -0.3304942415E-16 -0.3304942415E-16 -1.000000000 1.000000000 -0.3304942415E-16 0.3304942415E-16
+ -1.000000000 -0.3304942415E-16 -0.3304942415E-16 0.3304942415E-16 -1.000000000 0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 22 40
+ inverse operations : 22 40
+ spatial rotation and inverse (lattice coordinates):
+ 1 0 0 1 0 0
+ 0 0 1 0 0 1
+ 0 1 0 0 1 0
+ spatial rotation and inverse (Cartesian coordinates):
+ 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16
+ 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16
+ 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 23 41
+ inverse operations : 23 41
+ spatial rotation and inverse (lattice coordinates):
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ -1 -1 -1 -1 -1 -1
+ spatial rotation and inverse (Cartesian coordinates):
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 -0.3304942415E-16 -1.000000000 -0.3304942415E-16 -0.3304942415E-16 -1.000000000
+ -0.3304942415E-16 -1.000000000 -0.3304942415E-16 -0.3304942415E-16 -1.000000000 -0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 24 42
+ inverse operations : 24 42
+ spatial rotation and inverse (lattice coordinates):
+ -1 -1 -1 -1 -1 -1
+ 0 0 1 0 0 1
+ 0 1 0 0 1 0
+ spatial rotation and inverse (Cartesian coordinates):
+ -1.000000000 -0.3304942415E-16 -0.3304942415E-16 -1.000000000 -0.3304942415E-16 -0.3304942415E-16
+ 0.3304942415E-16 -1.000000000 0.3304942415E-16 0.3304942415E-16 -1.000000000 0.3304942415E-16
+ 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000
+ spatial translation and inverse (lattice coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 25 7
+ inverse operations : 25 7
+ spatial rotation and inverse (lattice coordinates):
+ -1 0 0 -1 0 0
+ 0 -1 0 0 -1 0
+ 0 0 -1 0 0 -1
+ spatial rotation and inverse (Cartesian coordinates):
+ -1.000000000 -0.3304942415E-16 0.3304942415E-16 -1.000000000 -0.3304942415E-16 0.3304942415E-16
+ 0.3304942415E-16 -1.000000000 -0.3304942415E-16 0.3304942415E-16 -1.000000000 -0.3304942415E-16
+ 0.3304942415E-16 -0.3304942415E-16 -1.000000000 0.3304942415E-16 -0.3304942415E-16 -1.000000000
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 26 8
+ inverse operations : 26 8
+ spatial rotation and inverse (lattice coordinates):
+ -1 0 0 -1 0 0
+ 0 -1 0 0 -1 0
+ 1 1 1 1 1 1
+ spatial rotation and inverse (Cartesian coordinates):
+ -1.000000000 -0.3304942415E-16 0.3304942415E-16 -1.000000000 -0.3304942415E-16 0.3304942415E-16
+ 0.3304942415E-16 0.3304942415E-16 1.000000000 0.3304942415E-16 0.3304942415E-16 1.000000000
+ 0.3304942415E-16 1.000000000 0.3304942415E-16 0.3304942415E-16 1.000000000 0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 27 9
+ inverse operations : 27 9
+ spatial rotation and inverse (lattice coordinates):
+ -1 0 0 -1 0 0
+ 0 0 -1 0 0 -1
+ 0 -1 0 0 -1 0
+ spatial rotation and inverse (Cartesian coordinates):
+ -0.3304942415E-16 -1.000000000 0.3304942415E-16 -0.3304942415E-16 -1.000000000 0.3304942415E-16
+ -1.000000000 0.3304942415E-16 -0.3304942415E-16 -1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 -1.000000000 -0.3304942415E-16 0.3304942415E-16 -1.000000000
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 28 10
+ inverse operations : 29 11
+ spatial rotation and inverse (lattice coordinates):
+ -1 0 0 -1 0 0
+ 0 0 -1 1 1 1
+ 1 1 1 0 -1 0
+ spatial rotation and inverse (Cartesian coordinates):
+ -0.3304942415E-16 -1.000000000 0.3304942415E-16 -0.3304942415E-16 -0.3304942415E-16 1.000000000
+ 0.3304942415E-16 0.3304942415E-16 1.000000000 -1.000000000 0.3304942415E-16 -0.3304942415E-16
+ 1.000000000 0.3304942415E-16 0.3304942415E-16 -0.3304942415E-16 1.000000000 -0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 29 11
+ inverse operations : 28 10
+ spatial rotation and inverse (lattice coordinates):
+ -1 0 0 -1 0 0
+ 1 1 1 0 0 -1
+ 0 -1 0 1 1 1
+ spatial rotation and inverse (Cartesian coordinates):
+ -0.3304942415E-16 -0.3304942415E-16 1.000000000 -0.3304942415E-16 -1.000000000 0.3304942415E-16
+ -1.000000000 0.3304942415E-16 -0.3304942415E-16 0.3304942415E-16 0.3304942415E-16 1.000000000
+ -0.3304942415E-16 1.000000000 -0.3304942415E-16 1.000000000 0.3304942415E-16 0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 30 12
+ inverse operations : 30 12
+ spatial rotation and inverse (lattice coordinates):
+ -1 0 0 -1 0 0
+ 1 1 1 1 1 1
+ 0 0 -1 0 0 -1
+ spatial rotation and inverse (Cartesian coordinates):
+ -0.3304942415E-16 -0.3304942415E-16 1.000000000 -0.3304942415E-16 -0.3304942415E-16 1.000000000
+ 0.3304942415E-16 -1.000000000 -0.3304942415E-16 0.3304942415E-16 -1.000000000 -0.3304942415E-16
+ 1.000000000 -0.3304942415E-16 -0.3304942415E-16 1.000000000 -0.3304942415E-16 -0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 31 13
+ inverse operations : 31 13
+ spatial rotation and inverse (lattice coordinates):
+ 0 -1 0 0 -1 0
+ -1 0 0 -1 0 0
+ 0 0 -1 0 0 -1
+ spatial rotation and inverse (Cartesian coordinates):
+ -1.000000000 0.3304942415E-16 -0.3304942415E-16 -1.000000000 0.3304942415E-16 -0.3304942415E-16
+ 0.3304942415E-16 -0.3304942415E-16 -1.000000000 0.3304942415E-16 -0.3304942415E-16 -1.000000000
+ 0.3304942415E-16 -1.000000000 -0.3304942415E-16 0.3304942415E-16 -1.000000000 -0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 32 14
+ inverse operations : 32 14
+ spatial rotation and inverse (lattice coordinates):
+ 0 -1 0 0 -1 0
+ -1 0 0 -1 0 0
+ 1 1 1 1 1 1
+ spatial rotation and inverse (Cartesian coordinates):
+ -1.000000000 0.3304942415E-16 -0.3304942415E-16 -1.000000000 0.3304942415E-16 -0.3304942415E-16
+ 0.3304942415E-16 1.000000000 0.3304942415E-16 0.3304942415E-16 1.000000000 0.3304942415E-16
+ 0.3304942415E-16 0.3304942415E-16 1.000000000 0.3304942415E-16 0.3304942415E-16 1.000000000
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 33 15
+ inverse operations : 37 19
+ spatial rotation and inverse (lattice coordinates):
+ 0 -1 0 0 0 -1
+ 0 0 -1 -1 0 0
+ -1 0 0 0 -1 0
+ spatial rotation and inverse (Cartesian coordinates):
+ -0.3304942415E-16 0.3304942415E-16 -1.000000000 0.3304942415E-16 -1.000000000 -0.3304942415E-16
+ -1.000000000 -0.3304942415E-16 0.3304942415E-16 -0.3304942415E-16 0.3304942415E-16 -1.000000000
+ -0.3304942415E-16 -1.000000000 0.3304942415E-16 -1.000000000 0.3304942415E-16 -0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 34 16
+ inverse operations : 43 43
+ spatial rotation and inverse (lattice coordinates):
+ 0 -1 0 1 1 1
+ 0 0 -1 -1 0 0
+ 1 1 1 0 -1 0
+ spatial rotation and inverse (Cartesian coordinates):
+ -0.3304942415E-16 0.3304942415E-16 -1.000000000 0.3304942415E-16 0.3304942415E-16 1.000000000
+ 0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 -0.3304942415E-16
+ 1.000000000 0.3304942415E-16 0.3304942415E-16 -1.000000000 0.3304942415E-16 -0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 35 17
+ inverse operations : 38 20
+ spatial rotation and inverse (lattice coordinates):
+ 0 -1 0 0 0 -1
+ 1 1 1 -1 0 0
+ -1 0 0 1 1 1
+ spatial rotation and inverse (Cartesian coordinates):
+ -0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 -1.000000000 -0.3304942415E-16
+ -1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000 0.3304942415E-16 0.3304942415E-16
+ -0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 0.3304942415E-16 1.000000000
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 36 18
+ inverse operations : 44 44
+ spatial rotation and inverse (lattice coordinates):
+ 0 -1 0 1 1 1
+ 1 1 1 -1 0 0
+ 0 0 -1 0 0 -1
+ spatial rotation and inverse (Cartesian coordinates):
+ -0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 0.3304942415E-16 1.000000000
+ 0.3304942415E-16 -0.3304942415E-16 -1.000000000 1.000000000 -0.3304942415E-16 -0.3304942415E-16
+ 1.000000000 -0.3304942415E-16 -0.3304942415E-16 0.3304942415E-16 -1.000000000 -0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 37 19
+ inverse operations : 33 15
+ spatial rotation and inverse (lattice coordinates):
+ 0 0 -1 0 -1 0
+ -1 0 0 0 0 -1
+ 0 -1 0 -1 0 0
+ spatial rotation and inverse (Cartesian coordinates):
+ 0.3304942415E-16 -1.000000000 -0.3304942415E-16 -0.3304942415E-16 0.3304942415E-16 -1.000000000
+ -0.3304942415E-16 0.3304942415E-16 -1.000000000 -1.000000000 -0.3304942415E-16 0.3304942415E-16
+ -1.000000000 0.3304942415E-16 -0.3304942415E-16 -0.3304942415E-16 -1.000000000 0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 38 20
+ inverse operations : 35 17
+ spatial rotation and inverse (lattice coordinates):
+ 0 0 -1 0 -1 0
+ -1 0 0 1 1 1
+ 1 1 1 -1 0 0
+ spatial rotation and inverse (Cartesian coordinates):
+ 0.3304942415E-16 -1.000000000 -0.3304942415E-16 -0.3304942415E-16 1.000000000 -0.3304942415E-16
+ 1.000000000 0.3304942415E-16 0.3304942415E-16 -1.000000000 -0.3304942415E-16 0.3304942415E-16
+ 0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 -0.3304942415E-16 1.000000000
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 39 21
+ inverse operations : 39 21
+ spatial rotation and inverse (lattice coordinates):
+ 0 0 -1 0 0 -1
+ 0 -1 0 0 -1 0
+ -1 0 0 -1 0 0
+ spatial rotation and inverse (Cartesian coordinates):
+ 0.3304942415E-16 -0.3304942415E-16 -1.000000000 0.3304942415E-16 -0.3304942415E-16 -1.000000000
+ -0.3304942415E-16 -1.000000000 0.3304942415E-16 -0.3304942415E-16 -1.000000000 0.3304942415E-16
+ -1.000000000 -0.3304942415E-16 0.3304942415E-16 -1.000000000 -0.3304942415E-16 0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 40 22
+ inverse operations : 45 45
+ spatial rotation and inverse (lattice coordinates):
+ 0 0 -1 1 1 1
+ 0 -1 0 0 -1 0
+ 1 1 1 -1 0 0
+ spatial rotation and inverse (Cartesian coordinates):
+ 0.3304942415E-16 -0.3304942415E-16 -1.000000000 0.3304942415E-16 1.000000000 0.3304942415E-16
+ 1.000000000 0.3304942415E-16 0.3304942415E-16 -0.3304942415E-16 -0.3304942415E-16 1.000000000
+ 0.3304942415E-16 1.000000000 0.3304942415E-16 -1.000000000 -0.3304942415E-16 0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 41 23
+ inverse operations : 41 23
+ spatial rotation and inverse (lattice coordinates):
+ 0 0 -1 0 0 -1
+ 1 1 1 1 1 1
+ -1 0 0 -1 0 0
+ spatial rotation and inverse (Cartesian coordinates):
+ 1.000000000 -0.3304942415E-16 -0.3304942415E-16 1.000000000 -0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 -1.000000000 0.3304942415E-16 -0.3304942415E-16 -1.000000000 0.3304942415E-16
+ -0.3304942415E-16 -0.3304942415E-16 1.000000000 -0.3304942415E-16 -0.3304942415E-16 1.000000000
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 42 24
+ inverse operations : 47 47
+ spatial rotation and inverse (lattice coordinates):
+ 0 0 -1 1 1 1
+ 1 1 1 0 0 -1
+ 0 -1 0 -1 0 0
+ spatial rotation and inverse (Cartesian coordinates):
+ 1.000000000 -0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 -1.000000000 -0.3304942415E-16 -0.3304942415E-16 1.000000000
+ -0.3304942415E-16 1.000000000 -0.3304942415E-16 -0.3304942415E-16 -1.000000000 0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 43 43
+ inverse operations : 34 16
+ spatial rotation and inverse (lattice coordinates):
+ 1 1 1 0 -1 0
+ -1 0 0 0 0 -1
+ 0 -1 0 1 1 1
+ spatial rotation and inverse (Cartesian coordinates):
+ 0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 -1.000000000
+ -0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000 0.3304942415E-16
+ -1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 44 44
+ inverse operations : 36 18
+ spatial rotation and inverse (lattice coordinates):
+ 1 1 1 0 -1 0
+ -1 0 0 1 1 1
+ 0 0 -1 0 0 -1
+ spatial rotation and inverse (Cartesian coordinates):
+ 0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 1.000000000 -0.3304942415E-16
+ 1.000000000 -0.3304942415E-16 -0.3304942415E-16 0.3304942415E-16 -0.3304942415E-16 -1.000000000
+ 0.3304942415E-16 -1.000000000 -0.3304942415E-16 1.000000000 -0.3304942415E-16 -0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 45 45
+ inverse operations : 40 22
+ spatial rotation and inverse (lattice coordinates):
+ 1 1 1 0 0 -1
+ 0 -1 0 0 -1 0
+ -1 0 0 1 1 1
+ spatial rotation and inverse (Cartesian coordinates):
+ 0.3304942415E-16 1.000000000 0.3304942415E-16 0.3304942415E-16 -0.3304942415E-16 -1.000000000
+ -0.3304942415E-16 -0.3304942415E-16 1.000000000 1.000000000 0.3304942415E-16 0.3304942415E-16
+ -1.000000000 -0.3304942415E-16 0.3304942415E-16 0.3304942415E-16 1.000000000 0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 46 46
+ inverse operations : 46 46
+ spatial rotation and inverse (lattice coordinates):
+ 1 1 1 1 1 1
+ 0 -1 0 0 -1 0
+ 0 0 -1 0 0 -1
+ spatial rotation and inverse (Cartesian coordinates):
+ 0.3304942415E-16 1.000000000 0.3304942415E-16 0.3304942415E-16 1.000000000 0.3304942415E-16
+ 1.000000000 -0.3304942415E-16 -0.3304942415E-16 1.000000000 -0.3304942415E-16 -0.3304942415E-16
+ 0.3304942415E-16 -0.3304942415E-16 -1.000000000 0.3304942415E-16 -0.3304942415E-16 -1.000000000
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 47 47
+ inverse operations : 42 24
+ spatial rotation and inverse (lattice coordinates):
+ 1 1 1 0 0 -1
+ 0 0 -1 1 1 1
+ -1 0 0 0 -1 0
+ spatial rotation and inverse (Cartesian coordinates):
+ 1.000000000 0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 -0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 -1.000000000
+ -0.3304942415E-16 -1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 -0.3304942415E-16
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
+
+Crystal symmetry, Bravais symmetry : 48 48
+ inverse operations : 48 48
+ spatial rotation and inverse (lattice coordinates):
+ 1 1 1 1 1 1
+ 0 0 -1 0 0 -1
+ 0 -1 0 0 -1 0
+ spatial rotation and inverse (Cartesian coordinates):
+ 1.000000000 0.3304942415E-16 0.3304942415E-16 1.000000000 0.3304942415E-16 0.3304942415E-16
+ -0.3304942415E-16 1.000000000 -0.3304942415E-16 -0.3304942415E-16 1.000000000 -0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 -1.000000000 -0.3304942415E-16 0.3304942415E-16 -1.000000000
+ spatial translation and inverse (lattice coordinates) :
+ 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000
+ spatial translation and inverse (Cartesian coordinates) :
+ 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000 7.695000000
+ global spin rotation and inverse (lattice coordinates) :
+ 1 0 0 1 0 0
+ 0 1 0 0 1 0
+ 0 0 1 0 0 1
+ global spin rotation and inverse (Cartesian coordinates) :
+ 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16
+ -0.3304942415E-16 1.000000000 0.3304942415E-16 -0.3304942415E-16 1.000000000 0.3304942415E-16
+ -0.3304942415E-16 0.3304942415E-16 1.000000000 -0.3304942415E-16 0.3304942415E-16 1.000000000
diff --git a/test/examples/lithium/SYMLAT.OUT b/test/examples/lithium/SYMLAT.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..d5318d6444ea80127a9bd3220e1dc00f2fc08af5
--- /dev/null
+++ b/test/examples/lithium/SYMLAT.OUT
@@ -0,0 +1,241 @@
+ 48 : nsymlat
+
+ 1
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ 2
+ -1 -1 -1
+ 0 0 1
+ 1 0 0
+
+ 3
+ -1 -1 -1
+ 0 1 0
+ 0 0 1
+
+ 4
+ -1 -1 -1
+ 0 1 0
+ 1 0 0
+
+ 5
+ -1 -1 -1
+ 1 0 0
+ 0 0 1
+
+ 6
+ -1 -1 -1
+ 1 0 0
+ 0 1 0
+
+ 7
+ -1 0 0
+ 0 -1 0
+ 0 0 -1
+
+ 8
+ -1 0 0
+ 0 -1 0
+ 1 1 1
+
+ 9
+ -1 0 0
+ 0 0 -1
+ 0 -1 0
+
+ 10
+ -1 0 0
+ 0 0 -1
+ 1 1 1
+
+ 11
+ -1 0 0
+ 1 1 1
+ 0 -1 0
+
+ 12
+ -1 0 0
+ 1 1 1
+ 0 0 -1
+
+ 13
+ 0 -1 0
+ -1 0 0
+ 0 0 -1
+
+ 14
+ 0 -1 0
+ -1 0 0
+ 1 1 1
+
+ 15
+ 0 -1 0
+ 0 0 -1
+ -1 0 0
+
+ 16
+ 0 -1 0
+ 0 0 -1
+ 1 1 1
+
+ 17
+ 0 -1 0
+ 1 1 1
+ -1 0 0
+
+ 18
+ 0 -1 0
+ 1 1 1
+ 0 0 -1
+
+ 19
+ 0 0 -1
+ -1 0 0
+ 0 -1 0
+
+ 20
+ 0 0 -1
+ -1 0 0
+ 1 1 1
+
+ 21
+ 0 0 -1
+ 0 -1 0
+ -1 0 0
+
+ 22
+ 0 0 -1
+ 0 -1 0
+ 1 1 1
+
+ 23
+ 0 0 -1
+ 1 1 1
+ -1 0 0
+
+ 24
+ 0 0 -1
+ 1 1 1
+ 0 -1 0
+
+ 25
+ 0 0 1
+ -1 -1 -1
+ 0 1 0
+
+ 26
+ 0 0 1
+ -1 -1 -1
+ 1 0 0
+
+ 27
+ 0 0 1
+ 0 1 0
+ -1 -1 -1
+
+ 28
+ 0 0 1
+ 0 1 0
+ 1 0 0
+
+ 29
+ 0 0 1
+ 1 0 0
+ -1 -1 -1
+
+ 30
+ 0 0 1
+ 1 0 0
+ 0 1 0
+
+ 31
+ 0 1 0
+ -1 -1 -1
+ 0 0 1
+
+ 32
+ 0 1 0
+ -1 -1 -1
+ 1 0 0
+
+ 33
+ 0 1 0
+ 0 0 1
+ -1 -1 -1
+
+ 34
+ 0 1 0
+ 0 0 1
+ 1 0 0
+
+ 35
+ 0 1 0
+ 1 0 0
+ -1 -1 -1
+
+ 36
+ 0 1 0
+ 1 0 0
+ 0 0 1
+
+ 37
+ 1 0 0
+ -1 -1 -1
+ 0 0 1
+
+ 38
+ 1 0 0
+ -1 -1 -1
+ 0 1 0
+
+ 39
+ 1 0 0
+ 0 0 1
+ -1 -1 -1
+
+ 40
+ 1 0 0
+ 0 0 1
+ 0 1 0
+
+ 41
+ 1 0 0
+ 0 1 0
+ -1 -1 -1
+
+ 42
+ -1 -1 -1
+ 0 0 1
+ 0 1 0
+
+ 43
+ 1 1 1
+ -1 0 0
+ 0 -1 0
+
+ 44
+ 1 1 1
+ -1 0 0
+ 0 0 -1
+
+ 45
+ 1 1 1
+ 0 -1 0
+ -1 0 0
+
+ 46
+ 1 1 1
+ 0 -1 0
+ 0 0 -1
+
+ 47
+ 1 1 1
+ 0 0 -1
+ -1 0 0
+
+ 48
+ 1 1 1
+ 0 0 -1
+ 0 -1 0
diff --git a/test/examples/lithium/SYMMULT.OUT b/test/examples/lithium/SYMMULT.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..db471af05eddedf860f38d13da403320b010830f
--- /dev/null
+++ b/test/examples/lithium/SYMMULT.OUT
@@ -0,0 +1,2307 @@
+
+The symmetry group contains spatial inversion symmetry
+ (first and second group element and product below)
+ 1 1 1
+ 1 2 2
+ 1 3 3
+ 1 4 4
+ 1 5 5
+ 1 6 6
+ 1 7 7
+ 1 8 8
+ 1 9 9
+ 1 10 10
+ 1 11 11
+ 1 12 12
+ 1 13 13
+ 1 14 14
+ 1 15 15
+ 1 16 16
+ 1 17 17
+ 1 18 18
+ 1 19 19
+ 1 20 20
+ 1 21 21
+ 1 22 22
+ 1 23 23
+ 1 24 24
+ 1 25 25
+ 1 26 26
+ 1 27 27
+ 1 28 28
+ 1 29 29
+ 1 30 30
+ 1 31 31
+ 1 32 32
+ 1 33 33
+ 1 34 34
+ 1 35 35
+ 1 36 36
+ 1 37 37
+ 1 38 38
+ 1 39 39
+ 1 40 40
+ 1 41 41
+ 1 42 42
+ 1 43 43
+ 1 44 44
+ 1 45 45
+ 1 46 46
+ 1 47 47
+ 1 48 48
+ 2 1 2
+ 2 2 17
+ 2 3 21
+ 2 4 11
+ 2 5 15
+ 2 6 9
+ 2 7 1
+ 2 8 18
+ 2 9 19
+ 2 10 5
+ 2 11 13
+ 2 12 3
+ 2 13 22
+ 2 14 12
+ 2 15 20
+ 2 16 6
+ 2 17 7
+ 2 18 24
+ 2 19 16
+ 2 20 10
+ 2 21 14
+ 2 22 4
+ 2 23 8
+ 2 24 23
+ 2 25 47
+ 2 26 41
+ 2 27 45
+ 2 28 35
+ 2 29 39
+ 2 30 33
+ 2 31 48
+ 2 32 42
+ 2 33 43
+ 2 34 29
+ 2 35 37
+ 2 36 27
+ 2 37 46
+ 2 38 36
+ 2 39 44
+ 2 40 30
+ 2 41 31
+ 2 42 25
+ 2 43 40
+ 2 44 34
+ 2 45 38
+ 2 46 28
+ 2 47 32
+ 2 48 26
+ 3 1 3
+ 3 2 16
+ 3 3 1
+ 3 4 10
+ 3 5 18
+ 3 6 12
+ 3 7 20
+ 3 8 14
+ 3 9 23
+ 3 10 4
+ 3 11 17
+ 3 12 6
+ 3 13 19
+ 3 14 8
+ 3 15 21
+ 3 16 2
+ 3 17 11
+ 3 18 5
+ 3 19 13
+ 3 20 7
+ 3 21 15
+ 3 22 24
+ 3 23 9
+ 3 24 22
+ 3 25 46
+ 3 26 40
+ 3 27 48
+ 3 28 34
+ 3 29 42
+ 3 30 36
+ 3 31 44
+ 3 32 38
+ 3 33 47
+ 3 34 28
+ 3 35 41
+ 3 36 30
+ 3 37 43
+ 3 38 32
+ 3 39 45
+ 3 40 26
+ 3 41 35
+ 3 42 29
+ 3 43 37
+ 3 44 31
+ 3 45 39
+ 3 46 25
+ 3 47 33
+ 3 48 27
+ 4 1 4
+ 4 2 15
+ 4 3 23
+ 4 4 9
+ 4 5 17
+ 4 6 11
+ 4 7 19
+ 4 8 13
+ 4 9 1
+ 4 10 3
+ 4 11 18
+ 4 12 5
+ 4 13 20
+ 4 14 7
+ 4 15 22
+ 4 16 24
+ 4 17 12
+ 4 18 6
+ 4 19 14
+ 4 20 8
+ 4 21 16
+ 4 22 2
+ 4 23 10
+ 4 24 21
+ 4 25 45
+ 4 26 39
+ 4 27 47
+ 4 28 33
+ 4 29 41
+ 4 30 35
+ 4 31 43
+ 4 32 37
+ 4 33 48
+ 4 34 27
+ 4 35 42
+ 4 36 29
+ 4 37 44
+ 4 38 31
+ 4 39 46
+ 4 40 25
+ 4 41 36
+ 4 42 30
+ 4 43 38
+ 4 44 32
+ 4 45 40
+ 4 46 26
+ 4 47 34
+ 4 48 28
+ 5 1 5
+ 5 2 14
+ 5 3 19
+ 5 4 8
+ 5 5 13
+ 5 6 7
+ 5 7 22
+ 5 8 16
+ 5 9 21
+ 5 10 2
+ 5 11 15
+ 5 12 24
+ 5 13 1
+ 5 14 10
+ 5 15 23
+ 5 16 4
+ 5 17 9
+ 5 18 3
+ 5 19 18
+ 5 20 12
+ 5 21 17
+ 5 22 6
+ 5 23 11
+ 5 24 20
+ 5 25 44
+ 5 26 38
+ 5 27 43
+ 5 28 32
+ 5 29 37
+ 5 30 31
+ 5 31 46
+ 5 32 40
+ 5 33 45
+ 5 34 26
+ 5 35 39
+ 5 36 25
+ 5 37 48
+ 5 38 34
+ 5 39 47
+ 5 40 28
+ 5 41 33
+ 5 42 27
+ 5 43 42
+ 5 44 36
+ 5 45 41
+ 5 46 30
+ 5 47 35
+ 5 48 29
+ 6 1 6
+ 6 2 13
+ 6 3 20
+ 6 4 7
+ 6 5 14
+ 6 6 8
+ 6 7 21
+ 6 8 15
+ 6 9 22
+ 6 10 24
+ 6 11 16
+ 6 12 2
+ 6 13 23
+ 6 14 9
+ 6 15 1
+ 6 16 3
+ 6 17 10
+ 6 18 4
+ 6 19 17
+ 6 20 11
+ 6 21 18
+ 6 22 5
+ 6 23 12
+ 6 24 19
+ 6 25 43
+ 6 26 37
+ 6 27 44
+ 6 28 31
+ 6 29 38
+ 6 30 32
+ 6 31 45
+ 6 32 39
+ 6 33 46
+ 6 34 25
+ 6 35 40
+ 6 36 26
+ 6 37 47
+ 6 38 33
+ 6 39 48
+ 6 40 27
+ 6 41 34
+ 6 42 28
+ 6 43 41
+ 6 44 35
+ 6 45 42
+ 6 46 29
+ 6 47 36
+ 6 48 30
+ 7 1 7
+ 7 2 1
+ 7 3 12
+ 7 4 22
+ 7 5 10
+ 7 6 16
+ 7 7 17
+ 7 8 23
+ 7 9 6
+ 7 10 20
+ 7 11 4
+ 7 12 14
+ 7 13 11
+ 7 14 21
+ 7 15 5
+ 7 16 19
+ 7 17 2
+ 7 18 8
+ 7 19 9
+ 7 20 15
+ 7 21 3
+ 7 22 13
+ 7 23 24
+ 7 24 18
+ 7 25 42
+ 7 26 48
+ 7 27 36
+ 7 28 46
+ 7 29 34
+ 7 30 40
+ 7 31 41
+ 7 32 47
+ 7 33 30
+ 7 34 44
+ 7 35 28
+ 7 36 38
+ 7 37 35
+ 7 38 45
+ 7 39 29
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+ 48 22 46
+ 48 23 42
+ 48 24 25
+ 48 25 24
+ 48 26 7
+ 48 27 3
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+ 48 31 2
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+ 48 38 14
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+ 48 41 17
+ 48 42 23
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+ 48 45 12
+ 48 46 22
+ 48 47 18
+ 48 48 1
diff --git a/test/examples/lithium/SYMSITE.OUT b/test/examples/lithium/SYMSITE.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..8750f1ad8c1d72f33ee32ab23529b19cd7933645
--- /dev/null
+++ b/test/examples/lithium/SYMSITE.OUT
@@ -0,0 +1,490 @@
+
+(rotation matrices are in lattice coordinates)
+
+
+Species : 1 (Si), atom : 1
+ 24 : nsymsite
+
+ Site symmetry : 1
+ spatial rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 2
+ spatial rotation :
+ -1 -1 -1
+ 0 0 1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 3
+ spatial rotation :
+ -1 -1 -1
+ 0 1 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 4
+ spatial rotation :
+ -1 -1 -1
+ 0 1 0
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 5
+ spatial rotation :
+ -1 -1 -1
+ 1 0 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 6
+ spatial rotation :
+ -1 -1 -1
+ 1 0 0
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 7
+ spatial rotation :
+ 0 0 1
+ -1 -1 -1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 8
+ spatial rotation :
+ 0 0 1
+ -1 -1 -1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 9
+ spatial rotation :
+ 0 0 1
+ 0 1 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 10
+ spatial rotation :
+ 0 0 1
+ 0 1 0
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 11
+ spatial rotation :
+ 0 0 1
+ 1 0 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 12
+ spatial rotation :
+ 0 0 1
+ 1 0 0
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 13
+ spatial rotation :
+ 0 1 0
+ -1 -1 -1
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 14
+ spatial rotation :
+ 0 1 0
+ -1 -1 -1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 15
+ spatial rotation :
+ 0 1 0
+ 0 0 1
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 16
+ spatial rotation :
+ 0 1 0
+ 0 0 1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 17
+ spatial rotation :
+ 0 1 0
+ 1 0 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 18
+ spatial rotation :
+ 0 1 0
+ 1 0 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 19
+ spatial rotation :
+ 1 0 0
+ -1 -1 -1
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 20
+ spatial rotation :
+ 1 0 0
+ -1 -1 -1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 21
+ spatial rotation :
+ 1 0 0
+ 0 0 1
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 22
+ spatial rotation :
+ 1 0 0
+ 0 0 1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 23
+ spatial rotation :
+ 1 0 0
+ 0 1 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 24
+ spatial rotation :
+ -1 -1 -1
+ 0 0 1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+
+Species : 1 (Si), atom : 2
+ 24 : nsymsite
+
+ Site symmetry : 1
+ spatial rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 2
+ spatial rotation :
+ -1 -1 -1
+ 0 0 1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 3
+ spatial rotation :
+ -1 -1 -1
+ 0 1 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 4
+ spatial rotation :
+ -1 -1 -1
+ 0 1 0
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 5
+ spatial rotation :
+ -1 -1 -1
+ 1 0 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 6
+ spatial rotation :
+ -1 -1 -1
+ 1 0 0
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 7
+ spatial rotation :
+ 0 0 1
+ -1 -1 -1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 8
+ spatial rotation :
+ 0 0 1
+ -1 -1 -1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 9
+ spatial rotation :
+ 0 0 1
+ 0 1 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 10
+ spatial rotation :
+ 0 0 1
+ 0 1 0
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 11
+ spatial rotation :
+ 0 0 1
+ 1 0 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 12
+ spatial rotation :
+ 0 0 1
+ 1 0 0
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 13
+ spatial rotation :
+ 0 1 0
+ -1 -1 -1
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 14
+ spatial rotation :
+ 0 1 0
+ -1 -1 -1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 15
+ spatial rotation :
+ 0 1 0
+ 0 0 1
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 16
+ spatial rotation :
+ 0 1 0
+ 0 0 1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 17
+ spatial rotation :
+ 0 1 0
+ 1 0 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 18
+ spatial rotation :
+ 0 1 0
+ 1 0 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 19
+ spatial rotation :
+ 1 0 0
+ -1 -1 -1
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 20
+ spatial rotation :
+ 1 0 0
+ -1 -1 -1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 21
+ spatial rotation :
+ 1 0 0
+ 0 0 1
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 22
+ spatial rotation :
+ 1 0 0
+ 0 0 1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 23
+ spatial rotation :
+ 1 0 0
+ 0 1 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 24
+ spatial rotation :
+ -1 -1 -1
+ 0 0 1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
diff --git a/test/examples/lithium/SYMT2.OUT b/test/examples/lithium/SYMT2.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..e7b297a7fb6eb1a48ed8da3400644ee917ee3580
--- /dev/null
+++ b/test/examples/lithium/SYMT2.OUT
@@ -0,0 +1,57 @@
+
+(structure of a rank 2 tensor, e.g. the dielectric tensor, from symmetry considerations
+ with respect to Cartesian coordinates)
+
+ Upper limit for number of independent components : 1
+
+ ( e_33 0 0 )
+ ( 0 e_33 0 )
+ ( 0 0 e_33 )
+
+(symmetrization matrices are in Cartesian coordinates)
+
+(1, 1)-component
+ 0.33333333 0.00000000 -0.00000000
+ 0.00000000 0.33333333 0.00000000
+ -0.00000000 0.00000000 0.33333333
+
+(1, 2)-component ; zero contribution
+ 0.00000000 0.00000000 0.00000000
+ 0.00000000 0.00000000 -0.00000000
+ 0.00000000 -0.00000000 -0.00000000
+
+(1, 3)-component ; zero contribution
+ 0.00000000 -0.00000000 0.00000000
+ 0.00000000 0.00000000 0.00000000
+ -0.00000000 -0.00000000 0.00000000
+
+(2, 1)-component ; zero contribution
+ 0.00000000 0.00000000 0.00000000
+ 0.00000000 0.00000000 -0.00000000
+ 0.00000000 -0.00000000 -0.00000000
+
+(2, 2)-component
+ 0.33333333 0.00000000 -0.00000000
+ 0.00000000 0.33333333 0.00000000
+ -0.00000000 0.00000000 0.33333333
+
+(2, 3)-component ; zero contribution
+ 0.00000000 -0.00000000 -0.00000000
+ 0.00000000 0.00000000 0.00000000
+ -0.00000000 -0.00000000 0.00000000
+
+(3, 1)-component ; zero contribution
+ 0.00000000 0.00000000 -0.00000000
+ -0.00000000 0.00000000 -0.00000000
+ 0.00000000 0.00000000 0.00000000
+
+(3, 2)-component ; zero contribution
+ 0.00000000 0.00000000 -0.00000000
+ -0.00000000 0.00000000 -0.00000000
+ -0.00000000 0.00000000 0.00000000
+
+(3, 3)-component
+ 0.33333333 -0.00000000 -0.00000000
+ -0.00000000 0.33333333 0.00000000
+ -0.00000000 0.00000000 0.33333333
+
diff --git a/test/examples/lithium/TOTENERGY.OUT b/test/examples/lithium/TOTENERGY.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..c8eb0a32a6b9ec5de2e0764eecceaddd63ccbdb2
--- /dev/null
+++ b/test/examples/lithium/TOTENERGY.OUT
@@ -0,0 +1,9 @@
+ -581.288256118
+ -577.937398526
+ -578.296492398
+ -578.943236316
+ -578.911542436
+ -578.924708000
+ -578.924334966
+ -578.924250821
+ -578.924245390
diff --git a/test/examples/lithium/WARNINGS.OUT b/test/examples/lithium/WARNINGS.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391
diff --git a/test/examples/lithium/geometry.OUT.xml b/test/examples/lithium/geometry.OUT.xml
new file mode 100644
index 0000000000000000000000000000000000000000..1f64c306f1a37a4c8d0af0aacde0b5c932f38313
--- /dev/null
+++ b/test/examples/lithium/geometry.OUT.xml
@@ -0,0 +1,15 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<?xml-stylesheet href="http://xml.exciting-code.org/inputfileconverter/inputtohtml.xsl" type="text/xsl"?>
+<input>
+ <structure primcell="false" speciespath="/home/lorenzo/work/codes/lithium/species">
+ <crystal>
+ <basevect> 5.130000000 5.130000000 0.000000000</basevect>
+ <basevect> 5.130000000 0.000000000 5.130000000</basevect>
+ <basevect> 0.000000000 5.130000000 5.130000000</basevect>
+ </crystal>
+ <species speciesfile="Si.xml" atomicNumber="14" chemicalSymbol="Si">
+ <atom coord="0.000000000 0.000000000 0.000000000"/>
+ <atom coord="0.2500000000 0.2500000000 0.2500000000"/>
+ </species>
+ </structure>
+</input>
diff --git a/test/examples/lithium/info.xml b/test/examples/lithium/info.xml
new file mode 100644
index 0000000000000000000000000000000000000000..1a0d23686e019dbfc039c323d8444c5a15faa919
--- /dev/null
+++ b/test/examples/lithium/info.xml
@@ -0,0 +1,94 @@
+<?xml version="1.0"?>
+<?xml-stylesheet href="http://xml.exciting-code.org/info.xsl" type="text/xsl"?>
+<info date="2018-01-24" time="14:36:28" versionhash="8afbd4c3963e94c5e5bd93deefcdf4bc1c2d72bf" title="Silicon">
+ <groundstate status="finished">
+ <scl>
+ <iter iteration="1" rms="1.0000000000000000" rmslog10="0.00000000000" deltae="581.28825611811146" deltaelog10="2.76439154891" chgdst="6.8350559537324274E-002" chgdstlog10="-1.16525792582" fermidos="0.638176969982E-11">
+ <energies totalEnergy="-581.288256118" fermiEnergy="0.154732628628" sum-of-eigenvalues="-317.501418874" electronic-kinetic="578.834827613" core-electron-kinetic="567.704471956" Coulomb="-1119.36562176" Coulomb-potential="-843.153555185" nuclear-nuclear="-87.7475302353" electron-nuclear="-1220.08262787" Hartree="188.464536343" Madelung="-697.788844171" xc-potential="-53.1826913019" exchange="-39.5010441027" correlation="-1.25641786536"/>
+ <charges totalcharge="28.00000000" core="20.00000000" core_leakage="0.4562466636E-02" valence="8.000000000" interstitial="3.725620652" muffin-tin-total="24.27437935">
+ <atom species="Si" muffin-tin="12.13718967"/>
+ <atom species="Si" muffin-tin="12.13718967"/>
+ </charges>
+ <timing timetot="0.831000000000" timeinit="0.326000000000" timemat="0.180000000000E-01" timefv="0.389999999998E-01" timesv="0.00000000000" timerho="0.169999999998E-01" timepot="0.431000000000" timefor="0.00000000000"/>
+ </iter>
+ <iter iteration="2" rms="2.9551485829884760E-002" rmslog10="-1.52942067818" deltae="3.3508575921218835" deltaelog10="0.525155971175" chgdst="1.4992489417939224E-002" chgdstlog10="-1.82412624903" fermidos="0.247990733866E-08">
+ <energies totalEnergy="-577.937398526" fermiEnergy="0.219332183543" sum-of-eigenvalues="-315.138971149" electronic-kinetic="581.199104799" core-electron-kinetic="569.341538535" Coulomb="-1118.46692497" Coulomb-potential="-843.272635869" nuclear-nuclear="-87.7475302353" electron-nuclear="-1218.16615360" Hartree="187.446758863" Madelung="-696.830607033" xc-potential="-53.0654400797" exchange="-39.4108908809" correlation="-1.25868747709"/>
+ <charges totalcharge="28.00000000" core="20.00000000" core_leakage="0.4700219203E-02" valence="8.000000000" interstitial="3.889798357" muffin-tin-total="24.11020164">
+ <atom species="Si" muffin-tin="12.05510082"/>
+ <atom species="Si" muffin-tin="12.05510082"/>
+ </charges>
+ <timing itertime="0.575000000000" timetot="1.14700000000" timeinit="0.326000000000" timemat="0.369999999994E-01" timefv="0.820000000003E-01" timesv="0.00000000000" timerho="0.369999999994E-01" timepot="0.665000000001" timefor="0.00000000000"/>
+ </iter>
+ <iter iteration="3" rms="1.8324604890784892E-002" rmslog10="-1.73696538070" deltae="0.35909387181629882" deltaelog10="-0.444792006344" chgdst="1.2597194765273255E-003" chgdstlog10="-2.89972615596" fermidos="0.632007198915E-11">
+ <energies totalEnergy="-578.296492398" fermiEnergy="0.216721100320" sum-of-eigenvalues="-315.375719160" electronic-kinetic="581.002649942" core-electron-kinetic="569.633141275" Coulomb="-1118.61737127" Coulomb-potential="-843.296741224" nuclear-nuclear="-87.7475302353" electron-nuclear="-1218.44294085" Hartree="187.573099811" Madelung="-696.969000659" xc-potential="-53.0816278780" exchange="-39.4232154515" correlation="-1.25855561800"/>
+ <charges totalcharge="28.00000000" core="20.00000000" core_leakage="0.4659686737E-02" valence="8.000000000" interstitial="3.875958114" muffin-tin-total="24.12404189">
+ <atom species="Si" muffin-tin="12.06202094"/>
+ <atom species="Si" muffin-tin="12.06202094"/>
+ </charges>
+ <timing itertime="0.582000000000" timetot="1.45900000000" timeinit="0.326000000000" timemat="0.580000000000E-01" timefv="0.123999999999" timesv="0.00000000000" timerho="0.569999999998E-01" timepot="0.894000000000" timefor="0.00000000000"/>
+ </iter>
+ <iter iteration="4" rms="7.0462394723112799E-004" rmslog10="-3.15204260104" deltae="0.64674391852452118" deltaelog10="-0.189267646359" chgdst="2.6188310328063868E-003" chgdstlog10="-2.58189252139" fermidos="0.632016254981E-11">
+ <energies totalEnergy="-578.943236316" fermiEnergy="0.209675935795" sum-of-eigenvalues="-315.809046132" electronic-kinetic="580.591998023" core-electron-kinetic="569.372098454" Coulomb="-1118.83363514" Coulomb-potential="-843.293030006" nuclear-nuclear="-87.7475302353" electron-nuclear="-1218.87917980" Hartree="187.793074898" Madelung="-697.187120136" xc-potential="-53.1080141482" exchange="-39.4433839586" correlation="-1.25821524100"/>
+ <charges totalcharge="28.00000000" core="20.00000000" core_leakage="0.4595919830E-02" valence="8.000000000" interstitial="3.846243196" muffin-tin-total="24.15375680">
+ <atom species="Si" muffin-tin="12.07687840"/>
+ <atom species="Si" muffin-tin="12.07687840"/>
+ </charges>
+ <timing itertime="0.584000000000" timetot="1.77000000000" timeinit="0.326000000000" timemat="0.780000000013E-01" timefv="0.165999999998" timesv="0.00000000000" timerho="0.770000000002E-01" timepot="1.12300000000" timefor="0.00000000000"/>
+ </iter>
+ <iter iteration="5" rms="2.2989546923026760E-004" rmslog10="-3.63846958770" deltae="3.1693879882482179E-002" deltaelog10="-1.49902459235" chgdst="2.8001080221088883E-004" chgdstlog10="-3.55282521419" fermidos="0.632041975913E-11">
+ <energies totalEnergy="-578.911542436" fermiEnergy="0.210410499370" sum-of-eigenvalues="-315.785864143" electronic-kinetic="580.630038795" core-electron-kinetic="569.414752888" Coulomb="-1118.84029724" Coulomb-potential="-843.308329207" nuclear-nuclear="-87.7475302353" electron-nuclear="-1218.87720481" Hartree="187.784437802" Madelung="-697.186132641" xc-potential="-53.1075737310" exchange="-39.4430238198" correlation="-1.25826016742"/>
+ <charges totalcharge="28.00000000" core="20.00000000" core_leakage="0.4596960669E-02" valence="8.000000000" interstitial="3.849175615" muffin-tin-total="24.15082439">
+ <atom species="Si" muffin-tin="12.07541219"/>
+ <atom species="Si" muffin-tin="12.07541219"/>
+ </charges>
+ <timing itertime="0.589000000000" timetot="2.08200000000" timeinit="0.326000000000" timemat="0.990000000029E-01" timefv="0.207999999999" timesv="0.00000000000" timerho="0.970000000007E-01" timepot="1.35200000000" timefor="0.00000000000"/>
+ </iter>
+ <iter iteration="6" rms="4.7535464712856539E-005" rmslog10="-4.32298225601" deltae="1.3165563720917817E-002" deltaelog10="-1.88056054061" chgdst="6.2872497757583608E-005" chgdstlog10="-4.20153928594" fermidos="0.632058588394E-11">
+ <energies totalEnergy="-578.924708000" fermiEnergy="0.210241826341" sum-of-eigenvalues="-315.794614485" electronic-kinetic="580.620032803" core-electron-kinetic="569.407139623" Coulomb="-1118.84309938" Coulomb-potential="-843.306596710" nuclear-nuclear="-87.7475302353" electron-nuclear="-1218.88454159" Hartree="187.788972438" Madelung="-697.189801028" xc-potential="-53.1080505783" exchange="-39.4433900184" correlation="-1.25825140218"/>
+ <charges totalcharge="28.00000000" core="20.00000000" core_leakage="0.4595817808E-02" valence="8.000000000" interstitial="3.848449301" muffin-tin-total="24.15155070">
+ <atom species="Si" muffin-tin="12.07577535"/>
+ <atom species="Si" muffin-tin="12.07577535"/>
+ </charges>
+ <timing itertime="0.597000000000" timetot="2.39800000000" timeinit="0.326000000000" timemat="0.119000000004" timefv="0.251999999999" timesv="0.00000000000" timerho="0.117000000000" timepot="1.58400000000" timefor="0.00000000000"/>
+ </iter>
+ <iter iteration="7" rms="2.0926939065190241E-006" rmslog10="-5.67929429026" deltae="3.7303400745258841E-004" deltaelog10="-3.42825157415" chgdst="7.7597026565550970E-006" chgdstlog10="-5.11015492012" fermidos="0.631953731003E-11">
+ <energies totalEnergy="-578.924334966" fermiEnergy="0.210226910522" sum-of-eigenvalues="-315.794444120" electronic-kinetic="580.619472449" core-electron-kinetic="569.406207139" Coulomb="-1118.84220653" Coulomb-potential="-843.305918915" nuclear-nuclear="-87.7475302353" electron-nuclear="-1218.88343368" Hartree="187.788757384" Madelung="-697.189247077" xc-potential="-53.1079976543" exchange="-39.4433508173" correlation="-1.25825006363"/>
+ <charges totalcharge="28.00000000" core="20.00000000" core_leakage="0.4595960491E-02" valence="8.000000000" interstitial="3.848392762" muffin-tin-total="24.15160724">
+ <atom species="Si" muffin-tin="12.07580362"/>
+ <atom species="Si" muffin-tin="12.07580362"/>
+ </charges>
+ <timing itertime="0.592000000001" timetot="2.71100000000" timeinit="0.326000000000" timemat="0.141000000003" timefv="0.294999999999" timesv="0.00000000000" timerho="0.137000000001" timepot="1.81200000000" timefor="0.00000000000"/>
+ </iter>
+ <iter iteration="8" rms="1.5638079638154128E-007" rmslog10="-6.80581657952" deltae="8.4144813854436507E-005" deltaelog10="-4.07497264598" chgdst="2.9818207817587264E-007" chgdstlog10="-6.52551846277" fermidos="0.631950914169E-11">
+ <energies totalEnergy="-578.924250821" fermiEnergy="0.210227571119" sum-of-eigenvalues="-315.794388807" electronic-kinetic="580.619522709" core-electron-kinetic="569.406231107" Coulomb="-1118.84217543" Coulomb-potential="-843.305917547" nuclear-nuclear="-87.7475302353" electron-nuclear="-1218.88337283" Hartree="187.788727643" Madelung="-697.189216652" xc-potential="-53.1079939697" exchange="-39.4433480160" correlation="-1.25825008937"/>
+ <charges totalcharge="28.00000000" core="20.00000000" core_leakage="0.4595968268E-02" valence="8.000000000" interstitial="3.848396322" muffin-tin-total="24.15160368">
+ <atom species="Si" muffin-tin="12.07580184"/>
+ <atom species="Si" muffin-tin="12.07580184"/>
+ </charges>
+ <timing itertime="0.594000000000" timetot="3.02100000000" timeinit="0.326000000000" timemat="0.162000000003" timefv="0.336999999999" timesv="0.00000000000" timerho="0.156000000000" timepot="2.04000000000" timefor="0.00000000000"/>
+ </iter>
+ <iter iteration="9" rms="5.5506304348167169E-009" rmslog10="-8.25565768736" deltae="5.4318396678354475E-006" deltaelog10="-5.26505305765" chgdst="1.0562108782001169E-008" chgdstlog10="-7.97624936391" fermidos="0.632043707145E-11">
+ <energies totalEnergy="-578.924245390" fermiEnergy="0.210227577630" sum-of-eigenvalues="-315.794385173" electronic-kinetic="580.619525093" core-electron-kinetic="569.406231638" Coulomb="-1118.84217258" Coulomb-potential="-843.305916564" nuclear-nuclear="-87.7475302353" electron-nuclear="-1218.88336812" Hartree="187.788725781" Madelung="-697.189214298" xc-potential="-53.1079937025" exchange="-39.4433478149" correlation="-1.25825008804"/>
+ <charges totalcharge="28.00000000" core="20.00000000" core_leakage="0.4595971295E-02" valence="8.000000000" interstitial="3.848396412" muffin-tin-total="24.15160359">
+ <atom species="Si" muffin-tin="12.07580179"/>
+ <atom species="Si" muffin-tin="12.07580179"/>
+ </charges>
+ <timing itertime="0.599000000000" timetot="3.33200000000" timeinit="0.326000000000" timemat="0.182000000002" timefv="0.379999999999" timesv="0.00000000000" timerho="0.174999999999" timepot="2.26900000000" timefor="0.00000000000"/>
+ </iter>
+ <structure>
+ <crystal unitCellVolume="270.0113940" BrillouinZoneVolume="0.9186657265" nktot="0" ngridk="2 2 2">
+ <basevect>5.130000000 5.130000000 0.000000000</basevect>
+ <basevect>5.130000000 0.000000000 5.130000000</basevect>
+ <basevect>0.000000000 5.130000000 5.130000000</basevect>
+ <reciprvect>0.6123962288 0.6123962288 -0.6123962288</reciprvect>
+ <reciprvect>0.6123962288 -0.6123962288 0.6123962288</reciprvect>
+ <reciprvect>-0.6123962288 0.6123962288 0.6123962288</reciprvect>
+ </crystal>
+ <species chemicalSymbol="Si">
+ <atom x="0.00000000000" y="0.00000000000" z="0.00000000000"/>
+ <atom x="0.250000000000" y="0.250000000000" z="0.250000000000"/>
+ </species>
+ </structure>
+ </scl>
+ </groundstate>
+</info>
diff --git a/test/examples/lithium/input.xml b/test/examples/lithium/input.xml
new file mode 100644
index 0000000000000000000000000000000000000000..beeb3a82580c334ea2d2d9e10f3b7aa81314ee71
--- /dev/null
+++ b/test/examples/lithium/input.xml
@@ -0,0 +1,23 @@
+<input>
+
+ <title>Silicon</title>
+
+ <structure speciespath="/home/lorenzo/work/codes/lithium/species">
+ <crystal>
+ <basevect>5.13 5.13 0.00</basevect>
+ <basevect>5.13 0.00 5.13</basevect>
+ <basevect>0.00 5.13 5.13</basevect>
+ </crystal>
+ <species speciesfile="Si.xml" rmt="2.1">
+ <atom coord="0.00 0.00 0.00"></atom>
+ <atom coord="0.25 0.25 0.25"></atom>
+ </species>
+ </structure>
+
+ <groundstate
+ rgkmax="7.0"
+ ngridk="2 2 2"
+ >
+ </groundstate>
+
+</input>