From b19b304440d3ea860bb0e7d9938d427dda074a17 Mon Sep 17 00:00:00 2001
From: "Himanen, Lauri (himanel1)" <lauri.himanen@aalto.fi>
Date: Thu, 26 May 2016 13:25:26 +0300
Subject: [PATCH] Added scala test for geo_opt.
---
.../eu/nomad_lab/parsers/Cp2kParserSpec.scala | 5 +-
.../examples/geo_opt/{geo_opt.inp => H2O.inp} | 0
.../geo_opt/{unittest.out => H2O.out} | 648 +++++++++---------
3 files changed, 328 insertions(+), 325 deletions(-)
rename test/examples/geo_opt/{geo_opt.inp => H2O.inp} (100%)
rename test/examples/geo_opt/{unittest.out => H2O.out} (99%)
diff --git a/src/test/scala/eu/nomad_lab/parsers/Cp2kParserSpec.scala b/src/test/scala/eu/nomad_lab/parsers/Cp2kParserSpec.scala
index 9cdca25..c5b13c3 100644
--- a/src/test/scala/eu/nomad_lab/parsers/Cp2kParserSpec.scala
+++ b/src/test/scala/eu/nomad_lab/parsers/Cp2kParserSpec.scala
@@ -9,7 +9,10 @@ object Cp2kParserSpec extends Specification {
}
}
- "test with json" >> {
+ "test energy_force with json" >> {
ParserRun.parse(Cp2kParser, "parsers/cp2k/test/examples/energy_force/si_bulk8.out", "json") must_== ParseResult.ParseSuccess
}
+ "test geo_opt with json" >> {
+ ParserRun.parse(Cp2kParser, "parsers/cp2k/test/examples/geo_opt/H2O.out", "json") must_== ParseResult.ParseSuccess
+ }
}
diff --git a/test/examples/geo_opt/geo_opt.inp b/test/examples/geo_opt/H2O.inp
similarity index 100%
rename from test/examples/geo_opt/geo_opt.inp
rename to test/examples/geo_opt/H2O.inp
diff --git a/test/examples/geo_opt/unittest.out b/test/examples/geo_opt/H2O.out
similarity index 99%
rename from test/examples/geo_opt/unittest.out
rename to test/examples/geo_opt/H2O.out
index 2e9bed0..cb4f993 100644
--- a/test/examples/geo_opt/unittest.out
+++ b/test/examples/geo_opt/H2O.out
@@ -23,7 +23,7 @@
CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
CP2K| Program compiled on lauri-Lenovo-Z50-70
CP2K| Program compiled for Linux-x86-64-gfortran_basic
- CP2K| Input file name geo_opt.inp
+ CP2K| Input file name H2O.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name ../BASIS_SET
@@ -96,7 +96,7 @@
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
-
+
CELL_TOP| Volume [angstrom^3]: 1912.997
CELL_TOP| Vector a [angstrom 12.414 0.000 0.000 |a| = 12.414
@@ -268,7 +268,7 @@
QS| 4) grid level 3.7
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 15.0
- QS| Consistent realspace mapping and integration
+ QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 3.2E-04
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-09
@@ -883,7 +883,7 @@
Core Hamiltonian energy: 12.88082901797401
Hartree energy: 17.93243606773645
Exchange-correlation energy: -4.14404710293827
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.64856860294379
Total energy: -17.16367247523646
@@ -943,12 +943,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24334376 Y= 1.93627869 Z= -0.91717773 Total= 2.15629459
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.91342913 -0.47446118 -0.32435944 -0.25090680
Fermi Energy [eV] : -6.827521
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -1137,7 +1137,7 @@
Core Hamiltonian energy: 12.88083641142988
Hartree energy: 17.93243528069200
Exchange-correlation energy: -4.14404831664001
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.64859424847884
Total energy: -17.16366708252678
@@ -1197,12 +1197,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24334097 Y= 1.93625652 Z= -0.91716744 Total= 2.15626998
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.91342631 -0.47445836 -0.32435579 -0.25090352
Fermi Energy [eV] : -6.827432
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -1424,7 +1424,7 @@
Core Hamiltonian energy: 12.69954411811349
Hartree energy: 18.06385524344191
Exchange-correlation energy: -4.09198265770861
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.32472937853851
Total energy: -17.16147383217080
@@ -1484,12 +1484,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.25429238 Y= 1.96104860 Z= -0.94021148 Total= 2.18960587
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.88938045 -0.45597197 -0.32014378 -0.24578413
Fermi Energy [eV] : -6.688126
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -1727,7 +1727,7 @@
Core Hamiltonian energy: 13.24448189418318
Hartree energy: 17.69629833702024
Exchange-correlation energy: -4.24076613080539
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 18.23418541143111
Total energy: -17.13287409651727
@@ -1787,12 +1787,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.22197523 Y= 1.88073441 Z= -0.87089261 Total= 2.08443970
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.96022776 -0.50760908 -0.33253531 -0.26035823
Fermi Energy [eV] : -7.084708
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -2050,7 +2050,7 @@
Core Hamiltonian energy: 12.88081888982952
Hartree energy: 17.93244598082055
Exchange-correlation energy: -4.14404906235695
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.64862520509356
Total energy: -17.16367464971554
@@ -2110,12 +2110,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24334015 Y= 1.93625374 Z= -0.91716502 Total= 2.15626637
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.91342257 -0.47445442 -0.32435183 -0.25089971
Fermi Energy [eV] : -6.827328
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -2463,7 +2463,7 @@
Core Hamiltonian energy: 12.78640769380677
Hartree energy: 17.99968668426499
Exchange-correlation energy: -4.11732919182507
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.48327317906260
Total energy: -17.16412532973675
@@ -2523,12 +2523,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24904778 Y= 1.94967989 Z= -0.92928126 Total= 2.17412974
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90097383 -0.46503246 -0.32217784 -0.24827817
Fermi Energy [eV] : -6.755993
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -2861,7 +2861,7 @@
Core Hamiltonian energy: 12.81880460581668
Hartree energy: 17.97632913086663
Exchange-correlation energy: -4.12658992930718
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54081912159187
Total energy: -17.16434669463202
@@ -2921,12 +2921,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24708695 Y= 1.94515559 Z= -0.92513771 Total= 2.16807795
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90525676 -0.46830662 -0.32292168 -0.24918172
Fermi Energy [eV] : -6.780579
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -3184,7 +3184,7 @@
Core Hamiltonian energy: 12.82041060723361
Hartree energy: 17.97519871941519
Exchange-correlation energy: -4.12703731838547
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54356145613137
Total energy: -17.16431849293279
@@ -3244,12 +3244,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24699043 Y= 1.94492898 Z= -0.92493531 Total= 2.16777728
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90547124 -0.46847085 -0.32296308 -0.24923106
Fermi Energy [eV] : -6.781922
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -3552,7 +3552,7 @@
Core Hamiltonian energy: 12.82098050186067
Hartree energy: 17.97477184026136
Exchange-correlation energy: -4.12720513395544
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54458368515673
Total energy: -17.16434329272365
@@ -3612,12 +3612,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24696021 Y= 1.94487302 Z= -0.92487451 Total= 2.16769769
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90555041 -0.46853143 -0.32297912 -0.24924953
Fermi Energy [eV] : -6.782425
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -3916,7 +3916,7 @@
Core Hamiltonian energy: 12.82039054547127
Hartree energy: 17.97520433100706
Exchange-correlation energy: -4.12704083590043
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54363177063033
Total energy: -17.16433646061822
@@ -3976,12 +3976,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24698960 Y= 1.94491944 Z= -0.92492914 Total= 2.16776600
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90546251 -0.46846212 -0.32295449 -0.24922246
Fermi Energy [eV] : -6.781688
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -4228,7 +4228,7 @@
Core Hamiltonian energy: 12.82035479376644
Hartree energy: 17.97518460709972
Exchange-correlation energy: -4.12703636918318
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54354916119613
Total energy: -17.16438746951314
@@ -4288,12 +4288,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24699434 Y= 1.94495034 Z= -0.92494542 Total= 2.16780121
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90547228 -0.46847209 -0.32296524 -0.24923268
Fermi Energy [eV] : -6.781966
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -4473,7 +4473,7 @@
Core Hamiltonian energy: 12.82261556545927
Hartree energy: 17.97352730351607
Exchange-correlation energy: -4.12754481712458
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54678088572837
Total energy: -17.16429244688525
@@ -4533,12 +4533,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.25831909 Y= 1.91752084 Z= -0.93927913 Total= 2.15078130
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90479577 -0.47039022 -0.32094038 -0.24898396
Fermi Energy [eV] : -6.775198
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -4748,7 +4748,7 @@
Core Hamiltonian energy: 12.81660493871777
Hartree energy: 17.97844033432640
Exchange-correlation energy: -4.12604753449999
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.53713366511348
Total energy: -17.16389276108396
@@ -4808,12 +4808,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.22870809 Y= 1.98828356 Z= -0.90233123 Total= 2.19539987
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90659545 -0.46512878 -0.32626329 -0.24960475
Fermi Energy [eV] : -6.792091
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -5027,7 +5027,7 @@
Core Hamiltonian energy: 12.82038529157470
Hartree energy: 17.97519571173886
Exchange-correlation energy: -4.12703993359808
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54355952564764
Total energy: -17.16434943148064
@@ -5087,12 +5087,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24698205 Y= 1.94499515 Z= -0.92491635 Total= 2.16782761
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90547079 -0.46847056 -0.32296432 -0.24923162
Fermi Energy [eV] : -6.781937
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -5395,7 +5395,7 @@
Core Hamiltonian energy: 12.82151176777914
Hartree energy: 17.97433028642682
Exchange-correlation energy: -4.12730219139964
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54526102249978
Total energy: -17.16435063751866
@@ -5455,12 +5455,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.25266559 Y= 1.93124476 Z= -0.93210574 Total= 2.15925157
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90512845 -0.46944211 -0.32194709 -0.24910631
Fermi Energy [eV] : -6.778527
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -5748,7 +5748,7 @@
Core Hamiltonian energy: 12.82106224146503
Hartree energy: 17.97466564791540
Exchange-correlation energy: -4.12719862255560
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54458801634678
Total energy: -17.16436123393284
@@ -5808,12 +5808,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.25037622 Y= 1.93680432 Z= -0.92919083 Total= 2.16270544
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90526589 -0.46905677 -0.32235573 -0.24915793
Fermi Energy [eV] : -6.779932
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -6071,7 +6071,7 @@
Core Hamiltonian energy: 12.82107323008926
Hartree energy: 17.97465868239385
Exchange-correlation energy: -4.12720059978790
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54461640899944
Total energy: -17.16435918805248
@@ -6131,12 +6131,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.25044334 Y= 1.93663225 Z= -0.92928396 Total= 2.16259914
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90526109 -0.46906584 -0.32234348 -0.24915522
Fermi Energy [eV] : -6.779858
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -6394,7 +6394,7 @@
Core Hamiltonian energy: 12.82108857879665
Hartree energy: 17.97465659363417
Exchange-correlation energy: -4.12720258330050
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54463250095737
Total energy: -17.16434791161160
@@ -6454,12 +6454,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.25048377 Y= 1.93652863 Z= -0.92933952 Total= 2.16253490
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90525846 -0.46907116 -0.32233630 -0.24915368
Fermi Energy [eV] : -6.779816
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -6743,7 +6743,7 @@
Core Hamiltonian energy: 12.82107156098273
Hartree energy: 17.97465818333018
Exchange-correlation energy: -4.12720050558456
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54461423753081
Total energy: -17.16436126201934
@@ -6803,12 +6803,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.25044313 Y= 1.93663424 Z= -0.92928232 Total= 2.16260019
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90526134 -0.46906609 -0.32234377 -0.24915549
Fermi Energy [eV] : -6.779866
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -7010,7 +7010,7 @@
Core Hamiltonian energy: 12.82105997632103
Hartree energy: 17.97466712860893
Exchange-correlation energy: -4.12719945867212
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54461285042951
Total energy: -17.16436285448985
@@ -7070,12 +7070,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.25044808 Y= 1.93661534 Z= -0.92929309 Total= 2.16258846
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90526174 -0.46906644 -0.32234339 -0.24915566
Fermi Energy [eV] : -6.779870
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -7225,7 +7225,7 @@
Core Hamiltonian energy: 12.82200131109412
Hartree energy: 17.97394011312325
Exchange-correlation energy: -4.12744724697198
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54617701865864
Total energy: -17.16439632314768
@@ -7285,12 +7285,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.25213450 Y= 1.93131380 Z= -0.93066314 Total= 2.15862889
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90516141 -0.46956221 -0.32189110 -0.24911363
Fermi Energy [eV] : -6.778727
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -7440,7 +7440,7 @@
Core Hamiltonian energy: 12.82348828553201
Hartree energy: 17.97285991155242
Exchange-correlation energy: -4.12782416552380
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54858672257665
Total energy: -17.16436646824638
@@ -7500,12 +7500,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.25484854 Y= 1.92266751 Z= -0.93279360 Total= 2.15213894
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90498599 -0.47035322 -0.32115161 -0.24903992
Fermi Energy [eV] : -6.776721
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -7674,7 +7674,7 @@
Core Hamiltonian energy: 12.82203800046754
Hartree energy: 17.97395300977971
Exchange-correlation energy: -4.12744877482767
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54620470322474
Total energy: -17.16434826497350
@@ -7734,12 +7734,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.25212207 Y= 1.93129618 Z= -0.93062817 Total= 2.15859660
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90515849 -0.46955918 -0.32188689 -0.24911010
Fermi Energy [eV] : -6.778630
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -8012,7 +8012,7 @@
Core Hamiltonian energy: 12.82275441182341
Hartree energy: 17.97338766253606
Exchange-correlation energy: -4.12763929025088
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54738886167826
Total energy: -17.16438771599313
@@ -8072,12 +8072,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.25350016 Y= 1.92701162 Z= -0.93175878 Total= 2.15541424
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90507709 -0.46996059 -0.32152398 -0.24907918
Fermi Energy [eV] : -6.777789
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -8335,7 +8335,7 @@
Core Hamiltonian energy: 12.82322430615831
Hartree energy: 17.97307172966866
Exchange-correlation energy: -4.12775444129876
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54815369483275
Total energy: -17.16434890539333
@@ -8395,12 +8395,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.25431619 Y= 1.92432927 Z= -0.93236594 Total= 2.15337551
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90501906 -0.47019832 -0.32129180 -0.24905186
Fermi Energy [eV] : -6.777046
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -8643,7 +8643,7 @@
Core Hamiltonian energy: 12.82316244295631
Hartree energy: 17.97307217501267
Exchange-correlation energy: -4.12774736584279
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54808797448666
Total energy: -17.16440324780374
@@ -8703,12 +8703,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.25429235 Y= 1.92447352 Z= -0.93237747 Total= 2.15350660
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90502501 -0.47019062 -0.32130725 -0.24905704
Fermi Energy [eV] : -6.777187
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -8951,7 +8951,7 @@
Core Hamiltonian energy: 12.82315869207688
Hartree energy: 17.97309245368854
Exchange-correlation energy: -4.12774233258421
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54806227227495
Total energy: -17.16438168675704
@@ -9011,12 +9011,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.25424865 Y= 1.92459265 Z= -0.93233235 Total= 2.15358836
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90502676 -0.47017872 -0.32131650 -0.24905713
Fermi Energy [eV] : -6.777189
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -9285,7 +9285,7 @@
Core Hamiltonian energy: 12.82318618339515
Hartree energy: 17.97307930185151
Exchange-correlation energy: -4.12774773815795
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54809906953182
Total energy: -17.16437275284122
@@ -9345,12 +9345,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.25428611 Y= 1.92447012 Z= -0.93236001 Total= 2.15349526
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90502383 -0.47018941 -0.32130556 -0.24905564
Fermi Energy [eV] : -6.777149
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -9552,7 +9552,7 @@
Core Hamiltonian energy: 12.82315711332945
Hartree energy: 17.97308738875926
Exchange-correlation energy: -4.12774664546193
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54809449161336
Total energy: -17.16439264330315
@@ -9612,12 +9612,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.25428371 Y= 1.92446736 Z= -0.93235324 Total= 2.15348958
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90502453 -0.47019002 -0.32130569 -0.24905630
Fermi Energy [eV] : -6.777167
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -9782,7 +9782,7 @@
Core Hamiltonian energy: 12.82201079961866
Hartree energy: 17.97392358413815
Exchange-correlation energy: -4.12743878691971
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54615063098563
Total energy: -17.16439490368307
@@ -9842,12 +9842,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.25270094 Y= 1.92467631 Z= -0.94203868 Total= 2.15770099
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90509163 -0.46967368 -0.32175174 -0.24909268
Fermi Energy [eV] : -6.778156
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -9997,7 +9997,7 @@
Core Hamiltonian energy: 12.81981447354344
Hartree energy: 17.97548633372390
Exchange-correlation energy: -4.12685393631833
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54246391831258
Total energy: -17.16444363056124
@@ -10057,12 +10057,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.25019679 Y= 1.92490122 Z= -0.95767118 Total= 2.16448082
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90516389 -0.46881553 -0.32246078 -0.24914590
Fermi Energy [eV] : -6.779605
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -10227,7 +10227,7 @@
Core Hamiltonian energy: 12.81558645785388
Hartree energy: 17.97855487905793
Exchange-correlation energy: -4.12569756846286
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.53520834948520
Total energy: -17.16444673469903
@@ -10287,12 +10287,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24632863 Y= 1.92484249 Z= -0.98290840 Total= 2.17527132
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90517263 -0.46736264 -0.32356458 -0.24920384
Fermi Energy [eV] : -6.781181
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -10472,7 +10472,7 @@
Core Hamiltonian energy: 12.81766053739064
Hartree energy: 17.97703236120426
Exchange-correlation energy: -4.12626934990444
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.53876860564427
Total energy: -17.16446695369218
@@ -10532,12 +10532,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24810235 Y= 1.92496390 Z= -0.97113166 Total= 2.17028512
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90518771 -0.46805341 -0.32305949 -0.24918420
Fermi Energy [eV] : -6.780647
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -10721,7 +10721,7 @@
Core Hamiltonian energy: 12.81767708379763
Hartree energy: 17.97704466136170
Exchange-correlation energy: -4.12627130314211
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.53882184097849
Total energy: -17.16444006036541
@@ -10781,12 +10781,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24811128 Y= 1.92489429 Z= -0.97114603 Total= 2.17023083
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90518170 -0.46804739 -0.32305203 -0.24917733
Fermi Energy [eV] : -6.780460
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -11044,7 +11044,7 @@
Core Hamiltonian energy: 12.81663148803714
Hartree energy: 17.97776933753804
Exchange-correlation energy: -4.12598981830942
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.53701886036188
Total energy: -17.16447949550003
@@ -11104,12 +11104,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24720777 Y= 1.92493065 Z= -0.97702077 Total= 2.17279527
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90518511 -0.46771154 -0.32331536 -0.24919654
Fermi Energy [eV] : -6.780983
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -11352,7 +11352,7 @@
Core Hamiltonian energy: 12.81641155982479
Hartree energy: 17.97794049683463
Exchange-correlation energy: -4.12592736318190
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.53664268364599
Total energy: -17.16446580937167
@@ -11412,12 +11412,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24701596 Y= 1.92489853 Z= -0.97830506 Total= 2.17332281
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90518180 -0.46763464 -0.32336833 -0.24919685
Fermi Energy [eV] : -6.780991
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -11660,7 +11660,7 @@
Core Hamiltonian energy: 12.81651301667754
Hartree energy: 17.97788662396698
Exchange-correlation energy: -4.12595053173749
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.53679518428375
Total energy: -17.16444139391236
@@ -11720,12 +11720,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24708916 Y= 1.92489024 Z= -0.97785394 Total= 2.17312075
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90518107 -0.46766014 -0.32334691 -0.24919454
Fermi Energy [eV] : -6.780928
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -11979,7 +11979,7 @@
Core Hamiltonian energy: 12.81639147636194
Hartree energy: 17.97794347971309
Exchange-correlation energy: -4.12592761285146
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.53664769393860
Total energy: -17.16448315962563
@@ -12039,12 +12039,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24701672 Y= 1.92489506 Z= -0.97830683 Total= 2.17332062
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90518122 -0.46763405 -0.32336764 -0.24919624
Fermi Energy [eV] : -6.780975
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -12291,7 +12291,7 @@
Core Hamiltonian energy: 12.81641366763302
Hartree energy: 17.97794091201113
Exchange-correlation energy: -4.12592745081550
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.53664400137339
Total energy: -17.16446337402054
@@ -12351,12 +12351,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24701631 Y= 1.92489803 Z= -0.97830577 Total= 2.17332272
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90518164 -0.46763448 -0.32336816 -0.24919670
Fermi Energy [eV] : -6.780987
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -12551,7 +12551,7 @@
Core Hamiltonian energy: 12.84634899716314
Hartree energy: 17.95696837501290
Exchange-correlation energy: -4.13423207132300
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.58750152661879
Total energy: -17.16380517178456
@@ -12611,12 +12611,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.23439101 Y= 1.90033347 Z= -1.01536999 Total= 2.16729847
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90915291 -0.47050696 -0.32393019 -0.24998703
Fermi Energy [eV] : -6.802493
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -12856,7 +12856,7 @@
Core Hamiltonian energy: 12.77869341648772
Hartree energy: 18.00745684866024
Exchange-correlation energy: -4.11438682619877
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.46285957152453
Total energy: -17.16112705059183
@@ -12916,12 +12916,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.26720327 Y= 1.96308252 Z= -0.92059290 Total= 2.18462396
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90050797 -0.46281342 -0.32251047 -0.24802131
Fermi Energy [eV] : -6.749003
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -13180,7 +13180,7 @@
Core Hamiltonian energy: 12.81643204995976
Hartree energy: 17.97793828310907
Exchange-correlation energy: -4.12592785667626
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.53663369198926
Total energy: -17.16444802645662
@@ -13240,12 +13240,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24701224 Y= 1.92490531 Z= -0.97829742 Total= 2.17332496
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90518291 -0.46763579 -0.32336943 -0.24919798
Fermi Energy [eV] : -6.781022
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -13593,7 +13593,7 @@
Core Hamiltonian energy: 12.83071767513982
Hartree energy: 17.96768926718102
Exchange-correlation energy: -4.12996594992747
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.56158652562953
Total energy: -17.16444950126144
@@ -13653,12 +13653,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24073068 Y= 1.91268600 Z= -0.99672167 Total= 2.17020117
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90705727 -0.46907931 -0.32364234 -0.24958256
Fermi Energy [eV] : -6.791487
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -13976,7 +13976,7 @@
Core Hamiltonian energy: 12.82283013639048
Hartree energy: 17.97329616166833
Exchange-correlation energy: -4.12775129917326
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54793433698621
Total energy: -17.16451550089851
@@ -14036,12 +14036,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24413075 Y= 1.91933998 Z= -0.98669637 Total= 2.17187374
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90601720 -0.46830168 -0.32349520 -0.24937417
Fermi Energy [eV] : -6.785816
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -14314,7 +14314,7 @@
Core Hamiltonian energy: 12.82304806049630
Hartree energy: 17.97313265238696
Exchange-correlation energy: -4.12781479359996
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54832372210602
Total energy: -17.16452458035960
@@ -14374,12 +14374,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24402878 Y= 1.91914914 Z= -0.98699774 Total= 2.17183056
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90604921 -0.46832668 -0.32350127 -0.24938214
Fermi Energy [eV] : -6.786033
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -14652,7 +14652,7 @@
Core Hamiltonian energy: 12.82312122727549
Hartree energy: 17.97309130540073
Exchange-correlation energy: -4.12783750524086
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54851099034718
Total energy: -17.16451547216570
@@ -14712,12 +14712,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24402327 Y= 1.91903031 Z= -0.98713030 Total= 2.17178519
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90604965 -0.46832521 -0.32349392 -0.24937535
Fermi Energy [eV] : -6.785848
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -15016,7 +15016,7 @@
Core Hamiltonian energy: 12.82304906897857
Hartree energy: 17.97313408682493
Exchange-correlation energy: -4.12781520358118
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54833828178947
Total energy: -17.16452254742056
@@ -15076,12 +15076,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24403216 Y= 1.91913944 Z= -0.98700269 Total= 2.17182462
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90604743 -0.46832492 -0.32349945 -0.24938033
Fermi Energy [eV] : -6.785984
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -15328,7 +15328,7 @@
Core Hamiltonian energy: 12.82305638473241
Hartree energy: 17.97313749892099
Exchange-correlation energy: -4.12781585004604
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54835584262116
Total energy: -17.16451246603554
@@ -15388,12 +15388,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.24403944 Y= 1.91912252 Z= -0.98701683 Total= 2.17181692
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90604530 -0.46832280 -0.32349724 -0.24937815
Fermi Energy [eV] : -6.785924
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -15558,7 +15558,7 @@
Core Hamiltonian energy: 12.82265481394950
Hartree energy: 17.97338758072942
Exchange-correlation energy: -4.12770166007680
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54764984379061
Total energy: -17.16454976525591
@@ -15618,12 +15618,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.22939110 Y= 1.91712790 Z= -0.99391575 Total= 2.17160498
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90597287 -0.46831958 -0.32344545 -0.24936094
Fermi Energy [eV] : -6.785456
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -15773,7 +15773,7 @@
Core Hamiltonian energy: 12.82183721810994
Hartree energy: 17.97392077824065
Exchange-correlation energy: -4.12747089303922
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54622140347918
Total energy: -17.16460339698160
@@ -15833,12 +15833,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.20569664 Y= 1.91375749 Z= -1.00506153 Total= 2.17138838
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90583987 -0.46828727 -0.32337038 -0.24933034
Fermi Energy [eV] : -6.784624
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -16003,7 +16003,7 @@
Core Hamiltonian energy: 12.81291427812226
Hartree energy: 17.98044907090451
Exchange-correlation energy: -4.12493012650098
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.53048785073104
Total energy: -17.16445728234539
@@ -16063,12 +16063,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.06489364 Y= 1.89012880 Z= -1.07070772 Total= 2.17329545
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90464136 -0.46739881 -0.32314022 -0.24907191
Fermi Energy [eV] : -6.777591
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -16252,7 +16252,7 @@
Core Hamiltonian energy: 12.82183899648251
Hartree energy: 17.97390871373814
Exchange-correlation energy: -4.12746846739743
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54614196944664
Total energy: -17.16461125746974
@@ -16312,12 +16312,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.20570178 Y= 1.91379100 Z= -1.00506136 Total= 2.17141833
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90584950 -0.46829686 -0.32338035 -0.24934029
Fermi Energy [eV] : -6.784894
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -16590,7 +16590,7 @@
Core Hamiltonian energy: 12.81826465005513
Hartree energy: 17.97648692890915
Exchange-correlation energy: -4.12645373407224
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.53996126207968
Total energy: -17.16459265729736
@@ -16650,12 +16650,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.13517280 Y= 1.90268619 Z= -1.03805595 Total= 2.17164606
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90531849 -0.46798322 -0.32320087 -0.24920906
Fermi Energy [eV] : -6.781323
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -16943,7 +16943,7 @@
Core Hamiltonian energy: 12.81999541960524
Hartree energy: 17.97521086107720
Exchange-correlation energy: -4.12694213715978
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54290855162134
Total energy: -17.16462635775807
@@ -17003,12 +17003,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16503817 Y= 1.90760127 Z= -1.02411783 Total= 2.17140450
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90557056 -0.46815835 -0.32327180 -0.24927476
Fermi Energy [eV] : -6.783111
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -17281,7 +17281,7 @@
Core Hamiltonian energy: 12.82004323827644
Hartree energy: 17.97519120603963
Exchange-correlation energy: -4.12695681694730
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54305931529331
Total energy: -17.16461287388996
@@ -17341,12 +17341,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16582249 Y= 1.90768445 Z= -1.02374959 Total= 2.17136369
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90556719 -0.46815261 -0.32326358 -0.24926631
Fermi Energy [eV] : -6.782881
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -17630,7 +17630,7 @@
Core Hamiltonian energy: 12.81998766075082
Hartree energy: 17.97521025648762
Exchange-correlation energy: -4.12694179478694
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54292735884078
Total energy: -17.16463437882922
@@ -17690,12 +17690,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16504087 Y= 1.90758227 Z= -1.02411983 Total= 2.17138896
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90556838 -0.46815616 -0.32326928 -0.24927230
Fermi Energy [eV] : -6.783044
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -17957,7 +17957,7 @@
Core Hamiltonian energy: 12.81999992631242
Hartree energy: 17.97521753183834
Exchange-correlation energy: -4.12694306880770
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54295669281480
Total energy: -17.16461611193766
@@ -18017,12 +18017,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16503757 Y= 1.90756704 Z= -1.02412008 Total= 2.17137545
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90556493 -0.46815265 -0.32326545 -0.24926865
Fermi Energy [eV] : -6.782945
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -18217,7 +18217,7 @@
Core Hamiltonian energy: 12.87418130697211
Hartree energy: 17.93691191702759
Exchange-correlation energy: -4.14223543584625
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.63729408346405
Total energy: -17.16403267537918
@@ -18277,12 +18277,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.13970635 Y= 1.90532939 Z= -1.02454081 Total= 2.16782883
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.91313205 -0.47277816 -0.32537143 -0.25090137
Fermi Energy [eV] : -6.827373
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -18507,7 +18507,7 @@
Core Hamiltonian energy: 12.73720386424306
Hartree energy: 18.03568838618381
Exchange-correlation energy: -4.10299495160501
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.39387341512858
Total energy: -17.16299323010906
@@ -18567,12 +18567,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.20510405 Y= 1.90976569 Z= -1.02267687 Total= 2.17603783
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.89398345 -0.46067804 -0.32001381 -0.24670864
Fermi Energy [eV] : -6.713283
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -18816,7 +18816,7 @@
Core Hamiltonian energy: 12.81998901870656
Hartree energy: 17.97521234570055
Exchange-correlation energy: -4.12694270511884
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54289999483278
Total energy: -17.16463184199246
@@ -18876,12 +18876,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16504199 Y= 1.90758855 Z= -1.02413533 Total= 2.17140188
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90557169 -0.46815946 -0.32327285 -0.24927576
Fermi Energy [eV] : -6.783138
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -19214,7 +19214,7 @@
Core Hamiltonian energy: 12.84679611378764
Hartree energy: 17.95615800896868
Exchange-correlation energy: -4.13454525128124
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.58999056876948
Total energy: -17.16448161389157
@@ -19274,12 +19274,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.15241724 Y= 1.90650415 Z= -1.02434734 Total= 2.16962590
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90929924 -0.47045693 -0.32429963 -0.25007082
Fermi Energy [eV] : -6.804773
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -19597,7 +19597,7 @@
Core Hamiltonian energy: 12.82189911881336
Hartree energy: 17.97385980647512
Exchange-correlation energy: -4.12748060578110
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54625085936642
Total energy: -17.16461218079801
@@ -19657,12 +19657,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16414640 Y= 1.90751120 Z= -1.02415111 Total= 2.17127348
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90583320 -0.46832172 -0.32334388 -0.24933064
Fermi Energy [eV] : -6.784632
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -19950,7 +19950,7 @@
Core Hamiltonian energy: 12.82191268380875
Hartree energy: 17.97384175350572
Exchange-correlation energy: -4.12748478540555
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54626050462851
Total energy: -17.16462084838644
@@ -20010,12 +20010,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16413788 Y= 1.90751916 Z= -1.02415754 Total= 2.17128286
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90583877 -0.46832632 -0.32334774 -0.24933422
Fermi Energy [eV] : -6.784729
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -20303,7 +20303,7 @@
Core Hamiltonian energy: 12.82191790622864
Hartree energy: 17.97384812588499
Exchange-correlation energy: -4.12749509375833
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54642077097708
Total energy: -17.16461956193009
@@ -20363,12 +20363,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16412037 Y= 1.90747543 Z= -1.02412081 Total= 2.17122580
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90582637 -0.46831267 -0.32333204 -0.24931904
Fermi Energy [eV] : -6.784316
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -20667,7 +20667,7 @@
Core Hamiltonian energy: 12.82190239533294
Hartree energy: 17.97384692821763
Exchange-correlation energy: -4.12748494519351
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54628061872359
Total energy: -17.16462612193830
@@ -20727,12 +20727,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16413794 Y= 1.90751254 Z= -1.02415454 Total= 2.17127563
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90583643 -0.46832383 -0.32334506 -0.24933174
Fermi Energy [eV] : -6.784662
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -20979,7 +20979,7 @@
Core Hamiltonian energy: 12.82192241648704
Hartree energy: 17.97385678692621
Exchange-correlation energy: -4.12748733376785
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54633272078548
Total energy: -17.16459863064997
@@ -21039,12 +21039,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16413292 Y= 1.90749702 Z= -1.02413655 Total= 2.17125313
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90583020 -0.46831756 -0.32333836 -0.24932528
Fermi Energy [eV] : -6.784486
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -21194,7 +21194,7 @@
Core Hamiltonian energy: 12.82172517161861
Hartree energy: 17.97398554767934
Exchange-correlation energy: -4.12743770198622
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54601316177043
Total energy: -17.16461748307201
@@ -21254,12 +21254,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16443099 Y= 1.90819869 Z= -1.02401988 Total= 2.17183713
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90584044 -0.46824182 -0.32340537 -0.24933202
Fermi Energy [eV] : -6.784669
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -21394,7 +21394,7 @@
Core Hamiltonian energy: 12.82144843762313
Hartree energy: 17.97420304744862
Exchange-correlation energy: -4.12735797903980
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54551032064212
Total energy: -17.16459699449569
@@ -21454,12 +21454,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16491069 Y= 1.90933138 Z= -1.02382365 Total= 2.17277627
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90585448 -0.46811676 -0.32351132 -0.24934064
Fermi Energy [eV] : -6.784904
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -21613,7 +21613,7 @@
Core Hamiltonian energy: 12.82171314483703
Hartree energy: 17.97398215526517
Exchange-correlation energy: -4.12743738215230
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54600612071463
Total energy: -17.16463258243385
@@ -21673,12 +21673,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16443130 Y= 1.90820507 Z= -1.02402067 Total= 2.17184313
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90584120 -0.46824261 -0.32340640 -0.24933291
Fermi Energy [eV] : -6.784694
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -21921,7 +21921,7 @@
Core Hamiltonian energy: 12.82159073913375
Hartree energy: 17.97409856348975
Exchange-correlation energy: -4.12739850706939
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54577135832242
Total energy: -17.16459970490146
@@ -21981,12 +21981,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16467078 Y= 1.90875656 Z= -1.02392109 Total= 2.17229889
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90584654 -0.46817831 -0.32345705 -0.24933521
Fermi Energy [eV] : -6.784756
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -22229,7 +22229,7 @@
Core Hamiltonian energy: 12.82146034561245
Hartree energy: 17.97416559210067
Exchange-correlation energy: -4.12737046151162
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54558455691937
Total energy: -17.16463502430324
@@ -22289,12 +22289,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16483530 Y= 1.90915833 Z= -1.02385610 Total= 2.17263378
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90585290 -0.46813725 -0.32349541 -0.24934003
Fermi Energy [eV] : -6.784887
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -22537,7 +22537,7 @@
Core Hamiltonian energy: 12.82147929293739
Hartree energy: 17.97416627924619
Exchange-correlation energy: -4.12737194271328
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54559953956261
Total energy: -17.16461687103234
@@ -22597,12 +22597,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16482780 Y= 1.90913389 Z= -1.02385762 Total= 2.17261244
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90585188 -0.46813824 -0.32349274 -0.24933893
Fermi Energy [eV] : -6.784857
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -22841,7 +22841,7 @@
Core Hamiltonian energy: 12.82149476897456
Hartree energy: 17.97415909577610
Exchange-correlation energy: -4.12737285809320
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54560397860477
Total energy: -17.16460949384729
@@ -22901,12 +22901,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16483400 Y= 1.90913879 Z= -1.02385041 Total= 2.17261382
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90585066 -0.46813527 -0.32349281 -0.24933753
Fermi Energy [eV] : -6.784819
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -23138,7 +23138,7 @@
Core Hamiltonian energy: 12.82147825430759
Hartree energy: 17.97416779806239
Exchange-correlation energy: -4.12737060858877
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54558929548190
Total energy: -17.16461505672354
@@ -23198,12 +23198,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16483498 Y= 1.90915199 Z= -1.02385577 Total= 2.17262802
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90585240 -0.46813674 -0.32349469 -0.24933942
Fermi Energy [eV] : -6.784871
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -23353,7 +23353,7 @@
Core Hamiltonian energy: 12.82215636889711
Hartree energy: 17.97366606158463
Exchange-correlation energy: -4.12756239251305
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54677896002551
Total energy: -17.16463046217122
@@ -23413,12 +23413,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16615630 Y= 1.90866927 Z= -1.02254275 Total= 2.17168597
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90589761 -0.46828945 -0.32341244 -0.24934496
Fermi Energy [eV] : -6.785021
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -23568,7 +23568,7 @@
Core Hamiltonian energy: 12.82328010001079
Hartree energy: 17.97286638808869
Exchange-correlation energy: -4.12787119456848
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54870284532721
Total energy: -17.16461520601429
@@ -23628,12 +23628,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16829755 Y= 1.90787399 Z= -1.02041785 Total= 2.17015202
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90596826 -0.46853445 -0.32327720 -0.24935213
Fermi Energy [eV] : -6.785216
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -23787,7 +23787,7 @@
Core Hamiltonian energy: 12.82219129564761
Hartree energy: 17.97367813019580
Exchange-correlation energy: -4.12756400753133
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54680447653535
Total energy: -17.16458508182784
@@ -23847,12 +23847,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16616000 Y= 1.90865200 Z= -1.02254585 Total= 2.17167254
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90589475 -0.46828644 -0.32340887 -0.24934182
Fermi Energy [eV] : -6.784936
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -24110,7 +24110,7 @@
Core Hamiltonian energy: 12.82180799625662
Hartree energy: 17.97391391044988
Exchange-correlation energy: -4.12746619190990
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54617226841906
Total energy: -17.16463478552599
@@ -24170,12 +24170,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16549587 Y= 1.90892082 Z= -1.02320191 Total= 2.17216705
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90587652 -0.46821460 -0.32345532 -0.24934380
Fermi Energy [eV] : -6.784990
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -24418,7 +24418,7 @@
Core Hamiltonian energy: 12.82190911332240
Hartree energy: 17.97386943358345
Exchange-correlation energy: -4.12748836691765
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54632904220216
Total energy: -17.16460032029475
@@ -24478,12 +24478,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16564137 Y= 1.90884783 Z= -1.02305845 Total= 2.17204643
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90587831 -0.46822796 -0.32344255 -0.24934096
Fermi Energy [eV] : -6.784913
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -24696,7 +24696,7 @@
Core Hamiltonian energy: 12.82190558866747
Hartree energy: 17.97385702201374
Exchange-correlation energy: -4.12748955697615
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54632969323851
Total energy: -17.16461744657568
@@ -24756,12 +24756,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16564814 Y= 1.90884690 Z= -1.02304807 Total= 2.17204124
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90587932 -0.46822977 -0.32344299 -0.24934177
Fermi Energy [eV] : -6.784935
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -25015,7 +25015,7 @@
Core Hamiltonian energy: 12.82191737964079
Hartree energy: 17.97386217250344
Exchange-correlation energy: -4.12748747684844
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54631504387224
Total energy: -17.16459842498717
@@ -25075,12 +25075,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16564070 Y= 1.90885487 Z= -1.02305793 Total= 2.17205232
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90587993 -0.46822963 -0.32344444 -0.24934267
Fermi Energy [eV] : -6.784959
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -25297,7 +25297,7 @@
Core Hamiltonian energy: 12.82192161568980
Hartree energy: 17.97386323981284
Exchange-correlation energy: -4.12748818238970
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54632173449977
Total energy: -17.16459382717001
@@ -25357,12 +25357,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16564062 Y= 1.90885210 Z= -1.02305715 Total= 2.17204951
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90587914 -0.46822888 -0.32344358 -0.24934184
Fermi Energy [eV] : -6.784937
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -25512,7 +25512,7 @@
Core Hamiltonian energy: 12.82145846437398
Hartree energy: 17.97417818120429
Exchange-correlation energy: -4.12736070714640
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54553704566476
Total energy: -17.16461456210602
@@ -25572,12 +25572,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16619551 Y= 1.90888258 Z= -1.02215386 Total= 2.17169338
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90579511 -0.46823084 -0.32337940 -0.24932188
Fermi Energy [eV] : -6.784393
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -25727,7 +25727,7 @@
Core Hamiltonian energy: 12.82073827381275
Hartree energy: 17.97468456099979
Exchange-correlation energy: -4.12715424050783
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54426165118104
Total energy: -17.16462190663904
@@ -25787,12 +25787,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16709204 Y= 1.90892861 Z= -1.02068486 Total= 2.17111164
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90565975 -0.46823437 -0.32327588 -0.24928995
Fermi Energy [eV] : -6.783525
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -25942,7 +25942,7 @@
Core Hamiltonian energy: 12.82092414920596
Hartree energy: 17.97454359251789
Exchange-correlation energy: -4.12721011152256
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54460227475674
Total energy: -17.16463287063236
@@ -26002,12 +26002,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16684472 Y= 1.90891880 Z= -1.02108192 Total= 2.17127070
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90569775 -0.46823447 -0.32330512 -0.24929966
Fermi Energy [eV] : -6.783789
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -26161,7 +26161,7 @@
Core Hamiltonian energy: 12.82094846993669
Hartree energy: 17.97454895508595
Exchange-correlation energy: -4.12721144290585
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54462008256190
Total energy: -17.16460451871686
@@ -26221,12 +26221,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16684991 Y= 1.90891279 Z= -1.02109212 Total= 2.17127060
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90569553 -0.46823221 -0.32330302 -0.24929752
Fermi Energy [eV] : -6.783731
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -26469,7 +26469,7 @@
Core Hamiltonian energy: 12.82118475015675
Hartree energy: 17.97435941235935
Exchange-correlation energy: -4.12728509193066
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54506520682285
Total energy: -17.16463143010088
@@ -26529,12 +26529,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16651858 Y= 1.90890249 Z= -1.02161496 Total= 2.17148204
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90574700 -0.46823327 -0.32334280 -0.24931133
Fermi Energy [eV] : -6.784106
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -26777,7 +26777,7 @@
Core Hamiltonian energy: 12.82132973265565
Hartree energy: 17.97427065211214
Exchange-correlation energy: -4.12732335829226
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54530730017107
Total energy: -17.16461347413670
@@ -26837,12 +26837,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16635903 Y= 1.90889013 Z= -1.02188838 Total= 2.17158760
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90577030 -0.46823129 -0.32336037 -0.24931587
Fermi Energy [eV] : -6.784230
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -27085,7 +27085,7 @@
Core Hamiltonian energy: 12.82138655342980
Hartree energy: 17.97422279033758
Exchange-correlation energy: -4.12734162622361
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54541681676019
Total energy: -17.16462278303133
@@ -27145,12 +27145,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16627544 Y= 1.90888852 Z= -1.02201748 Total= 2.17164054
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90578337 -0.46823175 -0.32337052 -0.24931952
Fermi Energy [eV] : -6.784329
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -27348,7 +27348,7 @@
Core Hamiltonian energy: 12.82139717626357
Hartree energy: 17.97419970554164
Exchange-correlation energy: -4.12735182326028
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54547888618420
Total energy: -17.16464544201157
@@ -27408,12 +27408,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16623872 Y= 1.90888777 Z= -1.02209393 Total= 2.17167305
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90578885 -0.46823080 -0.32337500 -0.24932068
Fermi Energy [eV] : -6.784361
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -27626,7 +27626,7 @@
Core Hamiltonian energy: 12.82144768271486
Hartree energy: 17.97418750926681
Exchange-correlation energy: -4.12735602233785
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54550634098871
Total energy: -17.16461133090337
@@ -27686,12 +27686,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16621569 Y= 1.90888294 Z= -1.02211977 Total= 2.17167920
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90579223 -0.46823118 -0.32337729 -0.24932136
Fermi Energy [eV] : -6.784379
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -27904,7 +27904,7 @@
Core Hamiltonian energy: 12.82143257373502
Hartree energy: 17.97418348410880
Exchange-correlation energy: -4.12735794172611
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54551819852735
Total energy: -17.16463238442483
@@ -27964,12 +27964,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16620425 Y= 1.90888469 Z= -1.02213459 Total= 2.17168684
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90579415 -0.46823144 -0.32337870 -0.24932205
Fermi Energy [eV] : -6.784398
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -28208,7 +28208,7 @@
Core Hamiltonian energy: 12.82145624221130
Hartree energy: 17.97418318302654
Exchange-correlation energy: -4.12735815501678
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54551971991866
Total energy: -17.16460923032148
@@ -28268,12 +28268,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16620474 Y= 1.90888415 Z= -1.02213532 Total= 2.17168674
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90579393 -0.46823125 -0.32337856 -0.24932186
Fermi Energy [eV] : -6.784393
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -28475,7 +28475,7 @@
Core Hamiltonian energy: 12.82146815897334
Hartree energy: 17.97418005836584
Exchange-correlation energy: -4.12735839745942
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54552082958247
Total energy: -17.16460068066278
@@ -28535,12 +28535,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16620402 Y= 1.90888131 Z= -1.02213292 Total= 2.17168307
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90579382 -0.46823121 -0.32337838 -0.24932168
Fermi Energy [eV] : -6.784388
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -28690,7 +28690,7 @@
Core Hamiltonian energy: 12.82231342074017
Hartree energy: 17.97355238112557
Exchange-correlation energy: -4.12760723193534
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54705497377120
Total energy: -17.16463193011796
@@ -28750,12 +28750,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16642575 Y= 1.90865093 Z= -1.02255065 Total= 2.17169421
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90592132 -0.46830126 -0.32342130 -0.24935036
Fermi Energy [eV] : -6.785168
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -28905,7 +28905,7 @@
Core Hamiltonian energy: 12.82374894843944
Hartree energy: 17.97253991668769
Exchange-correlation energy: -4.12801244816915
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54956550754499
Total energy: -17.16461408226613
@@ -28965,12 +28965,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16678795 Y= 1.90826425 Z= -1.02323106 Total= 2.17170267
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90612511 -0.46841156 -0.32348759 -0.24939367
Fermi Energy [eV] : -6.786347
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -29139,7 +29139,7 @@
Core Hamiltonian energy: 12.82233091079332
Hartree energy: 17.97355870318691
Exchange-correlation energy: -4.12760862714856
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54707738129601
Total energy: -17.16460951321670
@@ -29199,12 +29199,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16642908 Y= 1.90863986 Z= -1.02255574 Total= 2.17168714
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90591865 -0.46829854 -0.32341843 -0.24934762
Fermi Energy [eV] : -6.785094
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -29462,7 +29462,7 @@
Core Hamiltonian energy: 12.82187240192427
Hartree energy: 17.97386472673540
Exchange-correlation energy: -4.12748194532098
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54627114866646
Total energy: -17.16463531695820
@@ -29522,12 +29522,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16631324 Y= 1.90877738 Z= -1.02234095 Total= 2.17169800
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90585947 -0.46826817 -0.32340204 -0.24933810
Fermi Energy [eV] : -6.784835
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -29770,7 +29770,7 @@
Core Hamiltonian energy: 12.82179036365435
Hartree energy: 17.97395678767446
Exchange-correlation energy: -4.12745182674554
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54610787290741
Total energy: -17.16459517577734
@@ -29830,12 +29830,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16629029 Y= 1.90879015 Z= -1.02229622 Total= 2.17168641
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90583884 -0.46825486 -0.32339205 -0.24933014
Fermi Energy [eV] : -6.784618
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -30078,7 +30078,7 @@
Core Hamiltonian energy: 12.82176933408556
Hartree energy: 17.97394644419198
Exchange-correlation energy: -4.12745134851592
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54609365422449
Total energy: -17.16462607059717
@@ -30138,12 +30138,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16628711 Y= 1.90879767 Z= -1.02229015 Total= 2.17168992
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90584173 -0.46825759 -0.32339469 -0.24933265
Fermi Energy [eV] : -6.784686
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -30375,7 +30375,7 @@
Core Hamiltonian energy: 12.82175605771009
Hartree energy: 17.97395116120773
Exchange-correlation energy: -4.12745148966159
- Coulomb Electron-Electron Interaction Energy
+ Coulomb Electron-Electron Interaction Energy
- Already included in the total Hartree term 17.54609586829395
Total energy: -17.16463477110439
@@ -30435,12 +30435,12 @@
[Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
Dipole moment [Debye]
X= -0.16629194 Y= 1.90878976 Z= -1.02230030 Total= 2.17168811
-
+
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90584021 -0.46825617 -0.32339364 -0.24933184
Fermi Energy [eV] : -6.784664
-
+
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
@@ -30514,63 +30514,63 @@
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
-
+
CP2K version 2.6.2, the CP2K developers group (2015).
CP2K is freely available from http://www.cp2k.org/ .
- Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
- PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
http://dx.doi.org/10.1016/j.parco.2014.03.012
- Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
- WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
http://dx.doi.org/10.1002/wcms.1159
- Krack, M.
- THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
+ Krack, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
http://dx.doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
- Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
+ Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
http://dx.doi.org/10.1016/j.cpc.2004.12.014
- Frigo, M; Johnson, SG.
- PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
+ Frigo, M; Johnson, SG.
+ PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
http://dx.doi.org/10.1109/JPROC.2004.840301
- Kolafa, J.
- JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).
+ Kolafa, J.
+ JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).
Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
http://dx.doi.org/10.1002/jcc.10385
- Hartwigsen, C; Goedecker, S; Hutter, J.
- PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
+ Hartwigsen, C; Goedecker, S; Hutter, J.
+ PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
http://dx.doi.org/10.1103/PhysRevB.58.3641
- Lippert, G; Hutter, J; Parrinello, M.
- MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
+ Lippert, G; Hutter, J; Parrinello, M.
+ MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
http://dx.doi.org/10.1080/002689797170220
- Goedecker, S; Teter, M; Hutter, J.
- PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
http://dx.doi.org/10.1103/PhysRevB.54.1703
--
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