Commit b19b3044 authored by Lauri Himanen's avatar Lauri Himanen
Browse files

Added scala test for geo_opt.

parent dc2ff0a2
......@@ -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
}
}
......@@ -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