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|
***********************************************************
***********************************************************
This calculation was performed by OpenMX Ver. 3.7.33
using 16 MPI processes and 1 OpenMP threads.
Thu Mar 10 18:29:41 2016
***********************************************************
***********************************************************
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name TiO2-RFC5
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
Ti Ti7.0-s2p2d1 Ti_PBE13
O O5.0-s2p1 O_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 6
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Ti -0.20000000 0.10000000 0.30000000 6.0 6.0
2 Ti 2.29686500 2.29686500 1.47906000 6.0 6.0
3 O 1.40246577 1.40246577 0.00000000 3.0 3.0
4 O -1.40246577 -1.40246577 0.00000000 3.0 3.0
5 O 3.69933077 0.89439923 1.47906000 3.0 3.0
6 O 0.89439923 3.69933077 1.47906000 3.0 3.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
4.59373000 0.00000000 0.00000000
0.00000000 4.59373000 0.00000000
0.00000000 0.00000000 2.95812000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 350.0 # default=150 (Ry)
scf.maxIter 50 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 4 4 4 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.200 # default=0.40
scf.Mixing.History 20 # default=5
scf.Mixing.StartPulay 10 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type RFC5 # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 3 # default=3
MD.Opt.StartDIIS 15 # default=5
MD.Opt.EveryDIIS 10000 # default=10
MD.maxIter 200 # default=1xsx
MD.Opt.criterion 0.0003 # default=1.0e-4 (Hartree/bohr)
***********************************************************
***********************************************************
Required cutoff energy (Ryd) for 3D-grids = 318.7045
Used cutoff energy (Ryd) for 3D-grids = 319.9849, 320.5775, 315.5512
Num. of grids of a-, b-, and c-axes = 50, 50, 32
Num.Grid1. 50
Num.Grid2. 50
Num.Grid3. 32
Cell_Volume = 435.986975110974 (Bohr^3)
GridVol = 0.005449837189 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
gtv_a = 0.175624538795, 0.000009847748, 0.000017487450
gtv_b = 0.000017643897, 0.175462125550, -0.000018086710
gtv_c = 0.000070909415, -0.000054054446, 0.176854037395
|gtv_a| = 0.175624539942
|gtv_b| = 0.175462127369
|gtv_c| = 0.176854059871
***********************************************************
***********************************************************
***********************************************************
***********************************************************
SCF history at MD= 1
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -45.398132942596
SCF= 2 NormRD= 5.355652640138 Uele= -45.384777065295
SCF= 3 NormRD= 5.341972101767 Uele= -45.383314646446
SCF= 4 NormRD= 2.301250732866 Uele= -45.160720352365
SCF= 5 NormRD= 0.828218618915 Uele= -45.137440842664
SCF= 6 NormRD= 0.564132025322 Uele= -45.116044708329
SCF= 7 NormRD= 0.448757035239 Uele= -45.088937547482
SCF= 8 NormRD= 0.360968223160 Uele= -45.065346694421
SCF= 9 NormRD= 0.290988411245 Uele= -45.045339120100
SCF= 10 NormRD= 0.234806645910 Uele= -45.028425835097
SCF= 11 NormRD= 0.013409784943 Uele= -44.948517072663
SCF= 12 NormRD= 0.010663196090 Uele= -44.943736237894
SCF= 13 NormRD= 0.005783095179 Uele= -44.942332584133
SCF= 14 NormRD= 0.001997190366 Uele= -44.941769027421
SCF= 15 NormRD= 0.001758881630 Uele= -44.941903210382
SCF= 16 NormRD= 0.000170021320 Uele= -44.941784240361
SCF= 17 NormRD= 0.000305354189 Uele= -44.941792420138
SCF= 18 NormRD= 0.000035463557 Uele= -44.941775408882
SCF= 19 NormRD= 0.000021735040 Uele= -44.941774419914
SCF= 20 NormRD= 0.000000893276 Uele= -44.941777463122
SCF= 21 NormRD= 0.000000218853 Uele= -44.941777372544
SCF= 22 NormRD= 0.000000018298 Uele= -44.941777296738
SCF= 23 NormRD= 0.000000000843 Uele= -44.941777299411
SCF= 24 NormRD= 0.000000000274 Uele= -44.941777299392
*******************************************************
Total energy (Hartree) at MD = 1
*******************************************************
Uele. -44.941777299392
Ukin. 93.641512237995
UH0. -2503.927141906045
UH1. 0.107341215070
Una. -126.023444371698
Unl. 25.287597682149
Uxc0. -16.364781803118
Uxc1. -16.364781803118
Ucore. 2359.641471518506
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.002227230258
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD= 2
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.660511509282
SCF= 2 NormRD= 0.270215425226 Uele= -44.703469045320
SCF= 3 NormRD= 0.209622112950 Uele= -44.736530765935
SCF= 4 NormRD= 0.163709215179 Uele= -44.761874480304
SCF= 5 NormRD= 0.128398044405 Uele= -44.781336760873
SCF= 6 NormRD= 0.101119106803 Uele= -44.796292274542
SCF= 7 NormRD= 0.079926745713 Uele= -44.807789399636
SCF= 8 NormRD= 0.063371419993 Uele= -44.816631295385
SCF= 9 NormRD= 0.003883554281 Uele= -44.846824770832
SCF= 10 NormRD= 0.004717842388 Uele= -44.846575633821
SCF= 11 NormRD= 0.002180569241 Uele= -44.846298092266
SCF= 12 NormRD= 0.001002965619 Uele= -44.846436357770
SCF= 13 NormRD= 0.000171151469 Uele= -44.846419076883
SCF= 14 NormRD= 0.000132803468 Uele= -44.846443153558
SCF= 15 NormRD= 0.000038129389 Uele= -44.846431722396
SCF= 16 NormRD= 0.000008947173 Uele= -44.846430792681
SCF= 17 NormRD= 0.000003129857 Uele= -44.846431870992
SCF= 18 NormRD= 0.000001385490 Uele= -44.846432092935
SCF= 19 NormRD= 0.000000106119 Uele= -44.846432247494
SCF= 20 NormRD= 0.000000006175 Uele= -44.846432210695
SCF= 21 NormRD= 0.000000000675 Uele= -44.846432211243
*******************************************************
Total energy (Hartree) at MD = 2
*******************************************************
Uele. -44.846432211243
Ukin. 93.229070271094
UH0. -2490.857009391375
UH1. 0.106669268717
Una. -125.417448547790
Unl. 25.262928050195
Uxc0. -16.324292261729
Uxc1. -16.324292261729
Ucore. 2346.288690510144
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.035684362473
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD= 3
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.714692806530
SCF= 2 NormRD= 0.150167916294 Uele= -44.734450400456
SCF= 3 NormRD= 0.116959328029 Uele= -44.749913429008
SCF= 4 NormRD= 0.091550064607 Uele= -44.761797917211
SCF= 5 NormRD= 0.071995517429 Uele= -44.770935120328
SCF= 6 NormRD= 0.007493722494 Uele= -44.801902722034
SCF= 7 NormRD= 0.002080597657 Uele= -44.801651209121
SCF= 8 NormRD= 0.003429132433 Uele= -44.801736280972
SCF= 9 NormRD= 0.000239274911 Uele= -44.801674156488
SCF= 10 NormRD= 0.000316819384 Uele= -44.801712766233
SCF= 11 NormRD= 0.000016468444 Uele= -44.801696471685
SCF= 12 NormRD= 0.000037131566 Uele= -44.801695900795
SCF= 13 NormRD= 0.000001652323 Uele= -44.801695162416
SCF= 14 NormRD= 0.000002203745 Uele= -44.801695541258
SCF= 15 NormRD= 0.000000256027 Uele= -44.801695588114
SCF= 16 NormRD= 0.000000032374 Uele= -44.801695646323
SCF= 17 NormRD= 0.000000003541 Uele= -44.801695629466
SCF= 18 NormRD= 0.000000000195 Uele= -44.801695630192
*******************************************************
Total energy (Hartree) at MD = 3
*******************************************************
Uele. -44.801695630192
Ukin. 93.038561699416
UH0. -2461.165422737376
UH1. 0.106656372312
Una. -125.136846577262
Unl. 25.251193353323
Uxc0. -16.304901658768
Uxc1. -16.304901658768
Ucore. 2316.470492102901
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.045169104221
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD= 4
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.776786835738
SCF= 2 NormRD= 0.020421759502 Uele= -44.779738847877
SCF= 3 NormRD= 0.016043585056 Uele= -44.781574027646
SCF= 4 NormRD= 0.014339306792 Uele= -44.786867632779
SCF= 5 NormRD= 0.001509601807 Uele= -44.787496242904
SCF= 6 NormRD= 0.002153071713 Uele= -44.787376014388
SCF= 7 NormRD= 0.000287465842 Uele= -44.787355859229
SCF= 8 NormRD= 0.000170313673 Uele= -44.787344773757
SCF= 9 NormRD= 0.000055272894 Uele= -44.787355645092
SCF= 10 NormRD= 0.000010527786 Uele= -44.787355685216
SCF= 11 NormRD= 0.000006090224 Uele= -44.787353317067
SCF= 12 NormRD= 0.000001021332 Uele= -44.787352815097
SCF= 13 NormRD= 0.000000116762 Uele= -44.787353028411
SCF= 14 NormRD= 0.000000012188 Uele= -44.787353074421
SCF= 15 NormRD= 0.000000000986 Uele= -44.787353068721
SCF= 16 NormRD= 0.000000000149 Uele= -44.787353068846
*******************************************************
Total energy (Hartree) at MD = 4
*******************************************************
Uele. -44.787353068846
Ukin. 92.969444447863
UH0. -2448.081858966669
UH1. 0.106686647417
Una. -125.036321270641
Unl. 25.247204017670
Uxc0. -16.297831754247
Uxc1. -16.297831754247
Ucore. 2303.342661438024
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.047847194830
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD= 5
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.779674115458
SCF= 2 NormRD= 0.004606538931 Uele= -44.780374895480
SCF= 3 NormRD= 0.003561657570 Uele= -44.780849146111
SCF= 4 NormRD= 0.003285145515 Uele= -44.782319843626
SCF= 5 NormRD= 0.000590119066 Uele= -44.782395919076
SCF= 6 NormRD= 0.000549826931 Uele= -44.782379205958
SCF= 7 NormRD= 0.000111982054 Uele= -44.782379368379
SCF= 8 NormRD= 0.000039290382 Uele= -44.782383832008
SCF= 9 NormRD= 0.000005955817 Uele= -44.782386819961
SCF= 10 NormRD= 0.000005441620 Uele= -44.782387141494
SCF= 11 NormRD= 0.000001057580 Uele= -44.782385982458
SCF= 12 NormRD= 0.000000286562 Uele= -44.782386070418
SCF= 13 NormRD= 0.000000024125 Uele= -44.782386075292
SCF= 14 NormRD= 0.000000002550 Uele= -44.782386081914
SCF= 15 NormRD= 0.000000000132 Uele= -44.782386080867
SCF= 16 NormRD= 0.000000000033 Uele= -44.782386080883
*******************************************************
Total energy (Hartree) at MD = 5
*******************************************************
Uele. -44.782386080883
Ukin. 92.936215060020
UH0. -2436.502975409242
UH1. 0.106699642811
Una. -124.988977713973
Unl. 25.245491261979
Uxc0. -16.294462572681
Uxc1. -16.294462572681
Ucore. 2291.743430674147
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.049041629619
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD= 6
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.778640816042
SCF= 2 NormRD= 0.004746306624 Uele= -44.779010499921
SCF= 3 NormRD= 0.003713459764 Uele= -44.779311768923
SCF= 4 NormRD= 0.002455899699 Uele= -44.780351141007
SCF= 5 NormRD= 0.000640644831 Uele= -44.780332361965
SCF= 6 NormRD= 0.000520995533 Uele= -44.780326984609
SCF= 7 NormRD= 0.000077162535 Uele= -44.780330057472
SCF= 8 NormRD= 0.000059213454 Uele= -44.780330603129
SCF= 9 NormRD= 0.000004758863 Uele= -44.780334173844
SCF= 10 NormRD= 0.000005328189 Uele= -44.780334629549
SCF= 11 NormRD= 0.000000444711 Uele= -44.780333609766
SCF= 12 NormRD= 0.000000492215 Uele= -44.780333659310
SCF= 13 NormRD= 0.000000037344 Uele= -44.780333663939
SCF= 14 NormRD= 0.000000003298 Uele= -44.780333677682
SCF= 15 NormRD= 0.000000000235 Uele= -44.780333676286
SCF= 16 NormRD= 0.000000000032 Uele= -44.780333676330
*******************************************************
Total energy (Hartree) at MD = 6
*******************************************************
Uele. -44.780333676330
Ukin. 92.893707026160
UH0. -2404.245012152694
UH1. 0.106706663691
Una. -124.930117166509
Unl. 25.243633382004
Uxc0. -16.290192189764
Uxc1. -16.290192189764
Ucore. 2259.461087051170
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.050379575705
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD= 7
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.781411379279
SCF= 2 NormRD= 0.016946577972 Uele= -44.783206419597
SCF= 3 NormRD= 0.013441519807 Uele= -44.784453778413
SCF= 4 NormRD= 0.005624294486 Uele= -44.788448074915
SCF= 5 NormRD= 0.001530553810 Uele= -44.788551311186
SCF= 6 NormRD= 0.001040016224 Uele= -44.788494433667
SCF= 7 NormRD= 0.000114752676 Uele= -44.788494890602
SCF= 8 NormRD= 0.000144450049 Uele= -44.788494894667
SCF= 9 NormRD= 0.000009045209 Uele= -44.788497864945
SCF= 10 NormRD= 0.000017309384 Uele= -44.788500396712
SCF= 11 NormRD= 0.000000866069 Uele= -44.788497461206
SCF= 12 NormRD= 0.000001421066 Uele= -44.788497524511
SCF= 13 NormRD= 0.000000055426 Uele= -44.788497578612
SCF= 14 NormRD= 0.000000007202 Uele= -44.788497579303
*******************************************************
Total energy (Hartree) at MD = 7
*******************************************************
Uele. -44.788497579303
Ukin. 92.893466361020
UH0. -2410.774315021812
UH1. 0.106646620352
Una. -124.933457038760
Unl. 25.244302291350
Uxc0. -16.290378913806
Uxc1. -16.290378913806
Ucore. 2265.993242991228
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.050871624234
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD= 8
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.792154536977
SCF= 2 NormRD= 0.005112574545 Uele= -44.792595919967
SCF= 3 NormRD= 0.003986814094 Uele= -44.793024811736
SCF= 4 NormRD= 0.002728465181 Uele= -44.794585352249
SCF= 5 NormRD= 0.000786434353 Uele= -44.794478194415
SCF= 6 NormRD= 0.000612830045 Uele= -44.794509167654
SCF= 7 NormRD= 0.000089523256 Uele= -44.794505779070
SCF= 8 NormRD= 0.000068232836 Uele= -44.794508236119
SCF= 9 NormRD= 0.000005568907 Uele= -44.794513607643
SCF= 10 NormRD= 0.000009399482 Uele= -44.794512795576
SCF= 11 NormRD= 0.000000583078 Uele= -44.794512527826
SCF= 12 NormRD= 0.000000386197 Uele= -44.794512416442
SCF= 13 NormRD= 0.000000102714 Uele= -44.794512431207
SCF= 14 NormRD= 0.000000003643 Uele= -44.794512455091
SCF= 15 NormRD= 0.000000000457 Uele= -44.794512452900
SCF= 16 NormRD= 0.000000000034 Uele= -44.794512452921
*******************************************************
Total energy (Hartree) at MD = 8
*******************************************************
Uele. -44.794512452921
Ukin. 92.892691134313
UH0. -2411.106978570841
UH1. 0.106603871896
Una. -124.934887022969
Unl. 25.244695066481
Uxc0. -16.290429223909
Uxc1. -16.290429223909
Ucore. 2266.327555178024
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051178790915
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD= 9
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.799146126007
SCF= 2 NormRD= 0.002103954781 Uele= -44.799083830447
SCF= 3 NormRD= 0.001648511486 Uele= -44.799059858744
SCF= 4 NormRD= 0.000758924249 Uele= -44.799020183876
SCF= 5 NormRD= 0.000437706621 Uele= -44.798980168563
SCF= 6 NormRD= 0.000212339891 Uele= -44.799006820794
SCF= 7 NormRD= 0.000016424818 Uele= -44.798997902254
SCF= 8 NormRD= 0.000030597249 Uele= -44.798999049585
SCF= 9 NormRD= 0.000001066552 Uele= -44.798998428625
SCF= 10 NormRD= 0.000001633134 Uele= -44.798998501320
SCF= 11 NormRD= 0.000000372310 Uele= -44.798998519098
SCF= 12 NormRD= 0.000000086789 Uele= -44.798998521375
SCF= 13 NormRD= 0.000000022630 Uele= -44.798998521833
*******************************************************
Total energy (Hartree) at MD = 9
*******************************************************
Uele. -44.798998521833
Ukin. 92.891826803490
UH0. -2411.315911560567
UH1. 0.106574545677
Una. -124.935563817004
Unl. 25.244990353304
Uxc0. -16.290429976432
Uxc1. -16.290429976432
Ucore. 2266.537551477478
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051392150487
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD=10
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.807245880510
SCF= 2 NormRD= 0.003707689140 Uele= -44.807268634613
SCF= 3 NormRD= 0.002894767214 Uele= -44.807288823241
SCF= 4 NormRD= 0.001325075644 Uele= -44.807377302454
SCF= 5 NormRD= 0.000650436160 Uele= -44.807371871695
SCF= 6 NormRD= 0.000400522644 Uele= -44.807368815852
SCF= 7 NormRD= 0.000032331283 Uele= -44.807371700531
SCF= 8 NormRD= 0.000052121170 Uele= -44.807370844784
SCF= 9 NormRD= 0.000001632781 Uele= -44.807372012554
SCF= 10 NormRD= 0.000002972292 Uele= -44.807371941873
SCF= 11 NormRD= 0.000000585508 Uele= -44.807371885059
SCF= 12 NormRD= 0.000000055737 Uele= -44.807371886209
SCF= 13 NormRD= 0.000000068786 Uele= -44.807371883203
SCF= 14 NormRD= 0.000000001945 Uele= -44.807371889668
SCF= 15 NormRD= 0.000000000213 Uele= -44.807371888724
*******************************************************
Total energy (Hartree) at MD =10
*******************************************************
Uele. -44.807371888724
Ukin. 92.889208850804
UH0. -2397.075737097419
UH1. 0.106533987811
Una. -124.935475243511
Unl. 25.245580818351
Uxc0. -16.290315531220
Uxc1. -16.290315531220
Ucore. 2252.298767798684
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051751947720
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD=11
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.809770613609
SCF= 2 NormRD= 0.005337079948 Uele= -44.810024044491
SCF= 3 NormRD= 0.004241187262 Uele= -44.810182837670
SCF= 4 NormRD= 0.001623561718 Uele= -44.810633144672
SCF= 5 NormRD= 0.000508904898 Uele= -44.810698298114
SCF= 6 NormRD= 0.000443625091 Uele= -44.810665004343
SCF= 7 NormRD= 0.000033925865 Uele= -44.810676997636
SCF= 8 NormRD= 0.000068936818 Uele= -44.810676839088
SCF= 9 NormRD= 0.000002831930 Uele= -44.810677459321
SCF= 10 NormRD= 0.000005565361 Uele= -44.810677524267
SCF= 11 NormRD= 0.000000276285 Uele= -44.810677059580
SCF= 12 NormRD= 0.000000253318 Uele= -44.810677132935
SCF= 13 NormRD= 0.000000031320 Uele= -44.810677137212
SCF= 14 NormRD= 0.000000004047 Uele= -44.810677143308
SCF= 15 NormRD= 0.000000000368 Uele= -44.810677141121
SCF= 16 NormRD= 0.000000000015 Uele= -44.810677141185
*******************************************************
Total energy (Hartree) at MD =11
*******************************************************
Uele. -44.810677141185
Ukin. 92.884640641135
UH0. -2397.033871617460
UH1. 0.106549108325
Una. -124.930783059860
Unl. 25.245878497974
Uxc0. -16.289901144292
Uxc1. -16.289901144292
Ucore. 2252.255433536505
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051955181965
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD=12
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.814159638196
SCF= 2 NormRD= 0.004401414921 Uele= -44.814074759812
SCF= 3 NormRD= 0.003439525625 Uele= -44.813908042180
SCF= 4 NormRD= 0.002359079963 Uele= -44.813224941150
SCF= 5 NormRD= 0.000771218342 Uele= -44.813349024844
SCF= 6 NormRD= 0.000623784756 Uele= -44.813291109186
SCF= 7 NormRD= 0.000051735330 Uele= -44.813304915664
SCF= 8 NormRD= 0.000078479200 Uele= -44.813303806758
SCF= 9 NormRD= 0.000004897822 Uele= -44.813302522947
SCF= 10 NormRD= 0.000006855336 Uele= -44.813302799770
SCF= 11 NormRD= 0.000000409304 Uele= -44.813302882407
SCF= 12 NormRD= 0.000000566405 Uele= -44.813302882456
*******************************************************
Total energy (Hartree) at MD =12
*******************************************************
Uele. -44.813302882456
Ukin. 92.882552604892
UH0. -2397.102533144756
UH1. 0.106583562822
Una. -124.929366992348
Unl. 25.246365512629
Uxc0. -16.289751489146
Uxc1. -16.289751489146
Ucore. 2252.323804232125
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.052097202928
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD=13
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.814513826465
SCF= 2 NormRD= 0.002561399911 Uele= -44.814594194339
SCF= 3 NormRD= 0.001992249684 Uele= -44.814677823068
SCF= 4 NormRD= 0.001322650540 Uele= -44.814982818456
SCF= 5 NormRD= 0.000468297743 Uele= -44.814955820740
SCF= 6 NormRD= 0.000377413020 Uele= -44.814969135293
SCF= 7 NormRD= 0.000020779501 Uele= -44.814965633631
SCF= 8 NormRD= 0.000051962222 Uele= -44.814965684478
SCF= 9 NormRD= 0.000001553544 Uele= -44.814966589113
SCF= 10 NormRD= 0.000003376429 Uele= -44.814966184294
SCF= 11 NormRD= 0.000000241780 Uele= -44.814966305145
SCF= 12 NormRD= 0.000000021519 Uele= -44.814966307515
SCF= 13 NormRD= 0.000000002431 Uele= -44.814966319404
SCF= 14 NormRD= 0.000000001382 Uele= -44.814966318002
SCF= 15 NormRD= 0.000000000237 Uele= -44.814966318011
*******************************************************
Total energy (Hartree) at MD =13
*******************************************************
Uele. -44.814966318011
Ukin. 92.880343752539
UH0. -2397.124033486165
UH1. 0.106617319630
Una. -124.927296690646
Unl. 25.246683968697
Uxc0. -16.289567128896
Uxc1. -16.289567128896
Ucore. 2252.344614957980
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.052204435757
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD=14
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.820800573081
SCF= 2 NormRD= 0.008002524855 Uele= -44.820194136998
SCF= 3 NormRD= 0.006286069528 Uele= -44.819747993102
SCF= 4 NormRD= 0.002975669010 Uele= -44.818315316320
SCF= 5 NormRD= 0.001468160184 Uele= -44.818271494802
SCF= 6 NormRD= 0.000881953309 Uele= -44.818279235827
SCF= 7 NormRD= 0.000067687104 Uele= -44.818286553624
SCF= 8 NormRD= 0.000117220650 Uele= -44.818281279685
SCF= 9 NormRD= 0.000002746049 Uele= -44.818281961434
SCF= 10 NormRD= 0.000007771111 Uele= -44.818281676012
SCF= 11 NormRD= 0.000000824896 Uele= -44.818282285089
SCF= 12 NormRD= 0.000000317391 Uele= -44.818282208952
SCF= 13 NormRD= 0.000000163249 Uele= -44.818282209930
*******************************************************
Total energy (Hartree) at MD =14
*******************************************************
Uele. -44.818282209930
Ukin. 92.879354670394
UH0. -2397.299069739177
UH1. 0.106669762741
Una. -124.927988645044
Unl. 25.247454400572
Uxc0. -16.289557478477
Uxc1. -16.289557478477
Ucore. 2252.520297104405
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.052397403063
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD=15
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.813889065167
SCF= 2 NormRD= 0.017490197489 Uele= -44.814579949395
SCF= 3 NormRD= 0.013655245743 Uele= -44.815200867006
SCF= 4 NormRD= 0.002620573322 Uele= -44.817342078856
SCF= 5 NormRD= 0.004750205597 Uele= -44.817139226430
SCF= 6 NormRD= 0.000205669128 Uele= -44.817291137993
SCF= 7 NormRD= 0.000265063409 Uele= -44.817276201414
SCF= 8 NormRD= 0.000072627870 Uele= -44.817290759606
SCF= 9 NormRD= 0.000012032081 Uele= -44.817291247297
SCF= 10 NormRD= 0.000009543850 Uele= -44.817289538786
SCF= 11 NormRD= 0.000002520748 Uele= -44.817289647178
SCF= 12 NormRD= 0.000000623850 Uele= -44.817289304905
SCF= 13 NormRD= 0.000000280964 Uele= -44.817289358321
SCF= 14 NormRD= 0.000000013879 Uele= -44.817289412479
SCF= 15 NormRD= 0.000000001266 Uele= -44.817289404739
SCF= 16 NormRD= 0.000000000279 Uele= -44.817289404653
*******************************************************
Total energy (Hartree) at MD =15
*******************************************************
Uele. -44.817289404653
Ukin. 92.873369758813
UH0. -2391.024704685306
UH1. 0.106679656050
Una. -124.919244792468
Unl. 25.247009332933
Uxc0. -16.288887681662
Uxc1. -16.288887681662
Ucore. 2246.242145627069
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.052520466233
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD=16
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.818726295983
SCF= 2 NormRD= 0.005457327670 Uele= -44.818517178141
SCF= 3 NormRD= 0.004319288294 Uele= -44.818352887323
SCF= 4 NormRD= 0.001856470954 Uele= -44.817785284043
SCF= 5 NormRD= 0.000568169623 Uele= -44.817789142565
SCF= 6 NormRD= 0.000369910163 Uele= -44.817794186191
SCF= 7 NormRD= 0.000074215776 Uele= -44.817790892140
SCF= 8 NormRD= 0.000099808114 Uele= -44.817791076860
SCF= 9 NormRD= 0.000000932197 Uele= -44.817789975273
SCF= 10 NormRD= 0.000002096879 Uele= -44.817790463305
SCF= 11 NormRD= 0.000000302036 Uele= -44.817790358844
SCF= 12 NormRD= 0.000000057499 Uele= -44.817790322925
SCF= 13 NormRD= 0.000000104953 Uele= -44.817790307016
SCF= 14 NormRD= 0.000000003493 Uele= -44.817790308596
SCF= 15 NormRD= 0.000000000270 Uele= -44.817790310772
SCF= 16 NormRD= 0.000000000028 Uele= -44.817790310672
*******************************************************
Total energy (Hartree) at MD =16
*******************************************************
Uele. -44.817790310672
Ukin. 92.874700979576
UH0. -2391.101133553323
UH1. 0.106678397256
Una. -124.921454693892
Unl. 25.247150070020
Uxc0. -16.289040202520
Uxc1. -16.289040202520
Ucore. 2246.319593744430
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.052545460973
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD=17
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.825576243633
SCF= 2 NormRD= 0.015468545756 Uele= -44.824273357808
SCF= 3 NormRD= 0.012287503609 Uele= -44.823324657978
SCF= 4 NormRD= 0.002055128510 Uele= -44.820201029272
SCF= 5 NormRD= 0.002261959526 Uele= -44.820146009398
SCF= 6 NormRD= 0.000557694601 Uele= -44.820222976854
SCF= 7 NormRD= 0.000177660963 Uele= -44.820211999577
SCF= 8 NormRD= 0.000058173846 Uele= -44.820214087030
SCF= 9 NormRD= 0.000010980904 Uele= -44.820210147752
SCF= 10 NormRD= 0.000003793942 Uele= -44.820212865408
SCF= 11 NormRD= 0.000001512736 Uele= -44.820212919899
SCF= 12 NormRD= 0.000000302472 Uele= -44.820212632007
SCF= 13 NormRD= 0.000000344067 Uele= -44.820212626402
SCF= 14 NormRD= 0.000000012626 Uele= -44.820212599596
SCF= 15 NormRD= 0.000000000959 Uele= -44.820212604886
SCF= 16 NormRD= 0.000000000053 Uele= -44.820212604672
*******************************************************
Total energy (Hartree) at MD =17
*******************************************************
Uele. -44.820212604672
Ukin. 92.884719027623
UH0. -2385.556182811838
UH1. 0.106618312621
Una. -124.936969829969
Unl. 25.247738459103
Uxc0. -16.290104928940
Uxc1. -16.290104928940
Ucore. 2240.781635338521
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.052651361819
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD=18
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.820107447630
SCF= 2 NormRD= 0.014266672613 Uele= -44.819820161729
SCF= 3 NormRD= 0.011178684905 Uele= -44.819805981904
SCF= 4 NormRD= 0.004980209203 Uele= -44.820027225715
SCF= 5 NormRD= 0.002458515521 Uele= -44.819784273961
SCF= 6 NormRD= 0.001278352420 Uele= -44.819880758921
SCF= 7 NormRD= 0.000140151446 Uele= -44.819874865727
SCF= 8 NormRD= 0.000207947673 Uele= -44.819877041735
SCF= 9 NormRD= 0.000010893167 Uele= -44.819878433502
SCF= 10 NormRD= 0.000018102256 Uele= -44.819877248624
SCF= 11 NormRD= 0.000001198876 Uele= -44.819878031542
SCF= 12 NormRD= 0.000000508127 Uele= -44.819878014650
SCF= 13 NormRD= 0.000000169493 Uele= -44.819878018101
SCF= 14 NormRD= 0.000000003973 Uele= -44.819878020663
SCF= 15 NormRD= 0.000000000473 Uele= -44.819878019984
*******************************************************
Total energy (Hartree) at MD =18
*******************************************************
Uele. -44.819878019984
Ukin. 92.888443923660
UH0. -2385.608191739947
UH1. 0.106526532215
Una. -124.941847115846
Unl. 25.247408029859
Uxc0. -16.290421601111
Uxc1. -16.290421601111
Ucore. 2240.835800441102
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.052703131179
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD=19
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.815999190299
SCF= 2 NormRD= 0.010524578524 Uele= -44.816001270854
SCF= 3 NormRD= 0.008276716769 Uele= -44.816083238801
SCF= 4 NormRD= 0.004548189831 Uele= -44.816462557058
SCF= 5 NormRD= 0.001143034609 Uele= -44.816358433496
SCF= 6 NormRD= 0.000511189469 Uele= -44.816391382574
SCF= 7 NormRD= 0.000126215699 Uele= -44.816389741946
SCF= 8 NormRD= 0.000119384803 Uele= -44.816385471767
SCF= 9 NormRD= 0.000002980910 Uele= -44.816389556766
SCF= 10 NormRD= 0.000007271428 Uele= -44.816389158772
SCF= 11 NormRD= 0.000000703381 Uele= -44.816389446923
SCF= 12 NormRD= 0.000000089638 Uele= -44.816389431925
SCF= 13 NormRD= 0.000000178088 Uele= -44.816389442008
SCF= 14 NormRD= 0.000000003536 Uele= -44.816389442432
*******************************************************
Total energy (Hartree) at MD =19
*******************************************************
Uele. -44.816389442432
Ukin. 92.888147791769
UH0. -2385.191999863635
UH1. 0.106330224284
Una. -124.939195355830
Unl. 25.245802871137
Uxc0. -16.290164763982
Uxc1. -16.290164763982
Ucore. 2240.418457013949
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.052786846288
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD=20
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.813825333888
SCF= 2 NormRD= 0.018956285564 Uele= -44.812832581502
SCF= 3 NormRD= 0.015005298081 Uele= -44.812295562892
SCF= 4 NormRD= 0.005796358394 Uele= -44.810815464428
SCF= 5 NormRD= 0.002892596449 Uele= -44.810561775006
SCF= 6 NormRD= 0.000553522000 Uele= -44.810661686930
SCF= 7 NormRD= 0.000207618533 Uele= -44.810664768436
SCF= 8 NormRD= 0.000122125436 Uele= -44.810666859102
SCF= 9 NormRD= 0.000008045900 Uele= -44.810666597037
SCF= 10 NormRD= 0.000019147479 Uele= -44.810665883518
SCF= 11 NormRD= 0.000001108616 Uele= -44.810666988074
SCF= 12 NormRD= 0.000000118148 Uele= -44.810666856981
SCF= 13 NormRD= 0.000000020584 Uele= -44.810666804258
SCF= 14 NormRD= 0.000000014016 Uele= -44.810666816167
SCF= 15 NormRD= 0.000000001378 Uele= -44.810666816247
*******************************************************
Total energy (Hartree) at MD =20
*******************************************************
Uele. -44.810666816247
Ukin. 92.889925589436
UH0. -2384.503644276027
UH1. 0.106028252980
Una. -124.938246216146
Unl. 25.243370852572
Uxc0. -16.289995150396
Uxc1. -16.289995150396
Ucore. 2239.729725792976
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.052830305001
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD=21
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.802535264103
SCF= 2 NormRD= 0.018595021270 Uele= -44.803901806072
SCF= 3 NormRD= 0.014661017639 Uele= -44.804914238421
SCF= 4 NormRD= 0.006350140613 Uele= -44.808163831367
SCF= 5 NormRD= 0.002715148914 Uele= -44.808200548906
SCF= 6 NormRD= 0.001689150208 Uele= -44.808181866718
SCF= 7 NormRD= 0.000084361936 Uele= -44.808182240202
SCF= 8 NormRD= 0.000167026971 Uele= -44.808183804811
SCF= 9 NormRD= 0.000003984281 Uele= -44.808182498988
SCF= 10 NormRD= 0.000002295515 Uele= -44.808181634702
SCF= 11 NormRD= 0.000002428830 Uele= -44.808181493550
SCF= 12 NormRD= 0.000000083293 Uele= -44.808181898129
SCF= 13 NormRD= 0.000000099633 Uele= -44.808181903572
SCF= 14 NormRD= 0.000000021338 Uele= -44.808181903890
*******************************************************
Total energy (Hartree) at MD =21
*******************************************************
Uele. -44.808181903890
Ukin. 92.883318386027
UH0. -2384.079024244891
UH1. 0.106014855200
Una. -124.927737391945
Unl. 25.242531695084
Uxc0. -16.289223266808
Uxc1. -16.289223266808
Ucore. 2239.300487535109
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.052855699034
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD=22
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.806367502818
SCF= 2 NormRD= 0.005499648825 Uele= -44.805934184850
SCF= 3 NormRD= 0.004313624044 Uele= -44.805640837512
SCF= 4 NormRD= 0.001638397508 Uele= -44.804717424784
SCF= 5 NormRD= 0.000689909718 Uele= -44.804653858534
SCF= 6 NormRD= 0.000456751413 Uele= -44.804696944966
SCF= 7 NormRD= 0.000045285120 Uele= -44.804680729016
SCF= 8 NormRD= 0.000049494834 Uele= -44.804676819402
SCF= 9 NormRD= 0.000002335018 Uele= -44.804678272475
SCF= 10 NormRD= 0.000002566964 Uele= -44.804678897690
SCF= 11 NormRD= 0.000000611193 Uele= -44.804679042662
SCF= 12 NormRD= 0.000000057086 Uele= -44.804678995271
SCF= 13 NormRD= 0.000000026410 Uele= -44.804678961583
SCF= 14 NormRD= 0.000000007217 Uele= -44.804678961584
*******************************************************
Total energy (Hartree) at MD =22
*******************************************************
Uele. -44.804678961584
Ukin. 92.879642324643
UH0. -2383.597389031700
UH1. 0.105933908968
Una. -124.920772774785
Unl. 25.241339898598
Uxc0. -16.288686824501
Uxc1. -16.288686824501
Ucore. 2238.815748030402
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.052871292875
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD=23
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.799070657847
SCF= 2 NormRD= 0.003901731609 Uele= -44.799291898752
SCF= 3 NormRD= 0.003033098464 Uele= -44.799445063682
SCF= 4 NormRD= 0.001310997049 Uele= -44.799928028982
SCF= 5 NormRD= 0.000458466693 Uele= -44.799950553338
SCF= 6 NormRD= 0.000501730447 Uele= -44.799930844921
SCF= 7 NormRD= 0.000022542145 Uele= -44.799941471500
SCF= 8 NormRD= 0.000045536382 Uele= -44.799941895588
SCF= 9 NormRD= 0.000001187849 Uele= -44.799942727818
SCF= 10 NormRD= 0.000001272323 Uele= -44.799942381458
SCF= 11 NormRD= 0.000000449222 Uele= -44.799942303652
SCF= 12 NormRD= 0.000000032955 Uele= -44.799942367984
SCF= 13 NormRD= 0.000000053634 Uele= -44.799942379831
SCF= 14 NormRD= 0.000000003437 Uele= -44.799942382059
SCF= 15 NormRD= 0.000000000173 Uele= -44.799942380425
SCF= 16 NormRD= 0.000000000026 Uele= -44.799942380510
*******************************************************
Total energy (Hartree) at MD =23
*******************************************************
Uele. -44.799942380510
Ukin. 92.881757974428
UH0. -2383.065003625680
UH1. 0.105730552779
Una. -124.921163439072
Unl. 25.239570561551
Uxc0. -16.288647214309
Uxc1. -16.288647214309
Ucore. 2238.283513208729
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.052889195882
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD=24
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.795345385880
SCF= 2 NormRD= 0.021629347973 Uele= -44.794842834446
SCF= 3 NormRD= 0.016946037346 Uele= -44.794369465057
SCF= 4 NormRD= 0.008525502555 Uele= -44.792679061084
SCF= 5 NormRD= 0.002172240470 Uele= -44.792745284137
SCF= 6 NormRD= 0.000509977226 Uele= -44.792725784672
SCF= 7 NormRD= 0.000489824789 Uele= -44.792728546313
SCF= 8 NormRD= 0.000071070410 Uele= -44.792724982092
SCF= 9 NormRD= 0.000013188512 Uele= -44.792723983834
SCF= 10 NormRD= 0.000002560402 Uele= -44.792724946692
SCF= 11 NormRD= 0.000003881274 Uele= -44.792724850985
SCF= 12 NormRD= 0.000000094667 Uele= -44.792724907826
SCF= 13 NormRD= 0.000000140118 Uele= -44.792724841109
SCF= 14 NormRD= 0.000000008392 Uele= -44.792724850045
SCF= 15 NormRD= 0.000000001362 Uele= -44.792724857080
SCF= 16 NormRD= 0.000000000145 Uele= -44.792724856651
*******************************************************
Total energy (Hartree) at MD =24
*******************************************************
Uele. -44.792724856651
Ukin. 92.882874837291
UH0. -2382.251995691959
UH1. 0.105469047771
Una. -124.918910073252
Unl. 25.237014497508
Uxc0. -16.288402700317
Uxc1. -16.288402700317
Ucore. 2237.469437111584
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.052915671690
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD=25
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.794273169758
SCF= 2 NormRD= 0.005621223476 Uele= -44.794283289306
SCF= 3 NormRD= 0.004389186396 Uele= -44.794192775803
SCF= 4 NormRD= 0.003685989744 Uele= -44.793752965045
SCF= 5 NormRD= 0.000715070576 Uele= -44.793846682808
SCF= 6 NormRD= 0.000780859370 Uele= -44.793804945938
SCF= 7 NormRD= 0.000116446983 Uele= -44.793821795111
SCF= 8 NormRD= 0.000104327716 Uele= -44.793823013129
SCF= 9 NormRD= 0.000004578476 Uele= -44.793821087494
SCF= 10 NormRD= 0.000009419757 Uele= -44.793821664370
SCF= 11 NormRD= 0.000000261043 Uele= -44.793821352168
SCF= 12 NormRD= 0.000000143692 Uele= -44.793821302421
SCF= 13 NormRD= 0.000000103551 Uele= -44.793821298812
SCF= 14 NormRD= 0.000000003071 Uele= -44.793821301289
SCF= 15 NormRD= 0.000000000451 Uele= -44.793821302843
SCF= 16 NormRD= 0.000000000033 Uele= -44.793821302617
*******************************************************
Total energy (Hartree) at MD =25
*******************************************************
Uele. -44.793821302617
Ukin. 92.883000665779
UH0. -2382.404817554727
UH1. 0.105508215102
Una. -124.919672211538
Unl. 25.237411433738
Uxc0. -16.288474712300
Uxc1. -16.288474712300
Ucore. 2237.622591762380
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.052927113866
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD=26
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.792956071089
SCF= 2 NormRD= 0.008411391734 Uele= -44.792607897999
SCF= 3 NormRD= 0.006508719804 Uele= -44.792374927870
SCF= 4 NormRD= 0.003163826764 Uele= -44.791649630852
SCF= 5 NormRD= 0.001088310345 Uele= -44.791592953495
SCF= 6 NormRD= 0.001049693581 Uele= -44.791627959191
SCF= 7 NormRD= 0.000049311534 Uele= -44.791612603442
SCF= 8 NormRD= 0.000116538213 Uele= -44.791612339337
SCF= 9 NormRD= 0.000001580990 Uele= -44.791613041085
SCF= 10 NormRD= 0.000003515879 Uele= -44.791613065332
SCF= 11 NormRD= 0.000000698084 Uele= -44.791613316428
SCF= 12 NormRD= 0.000000059612 Uele= -44.791613214954
SCF= 13 NormRD= 0.000000116232 Uele= -44.791613193597
SCF= 14 NormRD= 0.000000006019 Uele= -44.791613190412
SCF= 15 NormRD= 0.000000000415 Uele= -44.791613193533
SCF= 16 NormRD= 0.000000000037 Uele= -44.791613193335
*******************************************************
Total energy (Hartree) at MD =26
*******************************************************
Uele. -44.791613193335
Ukin. 92.885595751113
UH0. -2382.167679761555
UH1. 0.105381806779
Una. -124.922017669793
Unl. 25.236447272192
Uxc0. -16.288606473958
Uxc1. -16.288606473958
Ucore. 2237.386555133142
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.052930416037
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD=27
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.792408901032
SCF= 2 NormRD= 0.004853838101 Uele= -44.792470742347
SCF= 3 NormRD= 0.003765604071 Uele= -44.792510198363
SCF= 4 NormRD= 0.001683473668 Uele= -44.792634850454
SCF= 5 NormRD= 0.000766975625 Uele= -44.792646352115
SCF= 6 NormRD= 0.000602678986 Uele= -44.792640370906
SCF= 7 NormRD= 0.000029050096 Uele= -44.792641814478
SCF= 8 NormRD= 0.000060488916 Uele= -44.792642727797
SCF= 9 NormRD= 0.000001286123 Uele= -44.792642428751
SCF= 10 NormRD= 0.000000828055 Uele= -44.792642373140
SCF= 11 NormRD= 0.000001037892 Uele= -44.792642268187
SCF= 12 NormRD= 0.000000012933 Uele= -44.792642324450
SCF= 13 NormRD= 0.000000006161 Uele= -44.792642330789
SCF= 14 NormRD= 0.000000006390 Uele= -44.792642330229
*******************************************************
Total energy (Hartree) at MD =27
*******************************************************
Uele. -44.792642330229
Ukin. 92.884737573515
UH0. -2382.262569038226
UH1. 0.105418757822
Una. -124.921321856494
Unl. 25.236762056089
Uxc0. -16.288566678668
Uxc1. -16.288566678668
Ucore. 2237.481173790245
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.052932074387
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
Eigenvalues (Hartree) of SCF KS-eq.
***********************************************************
***********************************************************
Chemical Potential (Hatree) = -0.25390625000000
Number of States = 48.00000000000000
Eigenvalues
Up-spin Down-spin
kloop=0
k1= -0.37500 k2= -0.37500 k3= -0.37500
1 -2.40673810355096 -2.40673810355096
2 -2.40659799444797 -2.40659799444797
3 -1.54300820637031 -1.54300820637031
4 -1.54238876507676 -1.54238876507676
5 -1.53073573175408 -1.53073573175408
6 -1.53040464342075 -1.53040464342075
7 -1.52829629487360 -1.52829629487360
8 -1.52805748797317 -1.52805748797317
9 -0.91307924813640 -0.91307924813640
10 -0.90638948346187 -0.90638948346187
11 -0.90615715793421 -0.90615715793421
12 -0.89922017878630 -0.89922017878630
13 -0.46344012442948 -0.46344012442948
14 -0.45685674972777 -0.45685674972777
15 -0.45554252597099 -0.45554252597099
16 -0.44606089809278 -0.44606089809278
17 -0.42902329353225 -0.42902329353225
18 -0.40675681179496 -0.40675681179496
19 -0.38953071545138 -0.38953071545138
20 -0.38351638852790 -0.38351638852790
21 -0.35451370357990 -0.35451370357990
22 -0.33709168463584 -0.33709168463584
23 -0.32355351935086 -0.32355351935086
24 -0.31273177711986 -0.31273177711986
25 -0.21359019417769 -0.21359019417769
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36 0.20917220020338 0.20917220020338
37 0.24646249211906 0.24646249211906
38 0.28316912237336 0.28316912237336
39 0.31013494870888 0.31013494870888
40 0.31647933680454 0.31647933680454
41 0.38080249194298 0.38080249194298
42 0.44545197007746 0.44545197007746
43 2.47586497608586 2.47586497608586
44 2.53961275479450 2.53961275479450
45 2.83279247920806 2.83279247920806
46 3.00665676031156 3.00665676031156
kloop=1
k1= -0.37500 k2= -0.37500 k3= -0.12500
1 -2.40756064682879 -2.40756064682879
2 -2.40743885467661 -2.40743885467661
3 -1.53377752154946 -1.53377752154946
4 -1.53347620655610 -1.53347620655610
5 -1.53332731908737 -1.53332731908737
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31 -0.09181018449692 -0.09181018449692
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35 0.11849666755185 0.11849666755185
36 0.15850783131590 0.15850783131590
37 0.20183455048039 0.20183455048039
38 0.23646971297328 0.23646971297328
39 0.42123548009220 0.42123548009220
40 0.45531137309798 0.45531137309798
41 0.56155238461242 0.56155238461242
42 0.64347906836206 0.64347906836206
43 2.48577324334648 2.48577324334648
44 2.50547834306083 2.50547834306083
45 3.25361919987686 3.25361919987686
46 3.59845118643568 3.59845118643568
kloop=2
k1= -0.37500 k2= -0.37500 k3= 0.12500
1 -2.40756066624875 -2.40756066624875
2 -2.40743884539578 -2.40743884539578
3 -1.53377750381808 -1.53377750381808
4 -1.53348651944345 -1.53348651944345
5 -1.53332556635977 -1.53332556635977
6 -1.53270129606399 -1.53270129606399
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33 -0.05811595176553 -0.05811595176553
34 -0.05016768531453 -0.05016768531453
35 0.11852404642134 0.11852404642134
36 0.15850853102736 0.15850853102736
37 0.20181125158642 0.20181125158642
38 0.23645854469957 0.23645854469957
39 0.42121218777258 0.42121218777258
40 0.45525993853471 0.45525993853471
41 0.56162195130152 0.56162195130152
42 0.64344079883708 0.64344079883708
43 2.48574399822906 2.48574399822906
44 2.50575170468096 2.50575170468096
45 3.25302330134047 3.25302330134047
46 3.59863345369369 3.59863345369369
kloop=3
k1= -0.37500 k2= -0.37500 k3= 0.37500
1 -2.40673809520543 -2.40673809520543
2 -2.40659798832621 -2.40659798832621
3 -1.54300825670975 -1.54300825670975
4 -1.54238936550741 -1.54238936550741
5 -1.53073579285626 -1.53073579285626
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34 -0.03948497123619 -0.03948497123619
35 0.17567119273393 0.17567119273393
36 0.20917783614591 0.20917783614591
37 0.24638844323381 0.24638844323381
38 0.28312143803921 0.28312143803921
39 0.31013184622980 0.31013184622980
40 0.31643440969373 0.31643440969373
41 0.38088863158650 0.38088863158650
42 0.44548588463712 0.44548588463712
43 2.47583217589824 2.47583217589824
44 2.53955980707684 2.53955980707684
45 2.83259060721275 2.83259060721275
46 3.00659473590655 3.00659473590655
kloop=4
k1= -0.37500 k2= -0.12500 k3= -0.37500
1 -2.40668391408266 -2.40668391408266
2 -2.40654392162256 -2.40654392162256
3 -1.54299549032434 -1.54299549032434
4 -1.54271847265543 -1.54271847265543
5 -1.53053341421680 -1.53053341421680
6 -1.53016730497520 -1.53016730497520
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31 -0.11201920156041 -0.11201920156041
32 -0.09395928791088 -0.09395928791088
33 -0.04552864234697 -0.04552864234697
34 -0.03065508105333 -0.03065508105333
35 0.15612422180277 0.15612422180277
36 0.20806664969934 0.20806664969934
37 0.28426410658207 0.28426410658207
38 0.31435621351896 0.31435621351896
39 0.33448370982266 0.33448370982266
40 0.34832707305478 0.34832707305478
41 0.42854736728970 0.42854736728970
42 0.47089753711488 0.47089753711488
43 2.23079779002324 2.23079779002324
44 2.37354009272255 2.37354009272255
45 2.84807732844746 2.84807732844746
46 3.06615150913274 3.06615150913274
kloop=5
k1= -0.37500 k2= -0.12500 k3= -0.12500
1 -2.40759311072373 -2.40759311072373
2 -2.40744670986749 -2.40744670986749
3 -1.53359501424555 -1.53359501424555
4 -1.53322014803262 -1.53322014803262
5 -1.53287842403185 -1.53287842403185
6 -1.53218020135876 -1.53218020135876
7 -1.52936828902386 -1.52936828902386
8 -1.52872651775186 -1.52872651775186
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10 -0.91634187647926 -0.91634187647926
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12 -0.89602968530933 -0.89602968530933
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19 -0.38578097612442 -0.38578097612442
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23 -0.32273280296621 -0.32273280296621
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29 -0.16683854909040 -0.16683854909040
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31 -0.10756716366644 -0.10756716366644
32 -0.08827375854084 -0.08827375854084
33 -0.05652892560732 -0.05652892560732
34 -0.03680717798472 -0.03680717798472
35 0.07925600151434 0.07925600151434
36 0.14217341456624 0.14217341456624
37 0.23902928346130 0.23902928346130
38 0.29440310340715 0.29440310340715
39 0.37417874046655 0.37417874046655
40 0.39427585505494 0.39427585505494
41 0.53406787422038 0.53406787422038
42 0.62151126403420 0.62151126403420
43 2.60625928389950 2.60625928389950
44 2.67936542836803 2.67936542836803
45 3.05401347131934 3.05401347131934
46 3.84517242601896 3.84517242601896
kloop=6
k1= -0.37500 k2= -0.12500 k3= 0.12500
1 -2.40759300763624 -2.40759300763624
2 -2.40744685768186 -2.40744685768186
3 -1.53357572620279 -1.53357572620279
4 -1.53322944746060 -1.53322944746060
5 -1.53288993384537 -1.53288993384537
6 -1.53217872227109 -1.53217872227109
7 -1.52936826381990 -1.52936826381990
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10 -0.91637289620218 -0.91637289620218
11 -0.90011785999962 -0.90011785999962
12 -0.89603264504177 -0.89603264504177
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20 -0.37462085238961 -0.37462085238961
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23 -0.32271413441473 -0.32271413441473
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27 -0.18873353247173 -0.18873353247173
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31 -0.10758704086020 -0.10758704086020
32 -0.08824986075354 -0.08824986075354
33 -0.05641668985641 -0.05641668985641
34 -0.03691225954328 -0.03691225954328
35 0.07930909284176 0.07930909284176
36 0.14211661164623 0.14211661164623
37 0.23913218958278 0.23913218958278
38 0.29436708265210 0.29436708265210
39 0.37404382019962 0.37404382019962
40 0.39406979384719 0.39406979384719
41 0.53407271373666 0.53407271373666
42 0.62214031675710 0.62214031675710
43 2.60599592316431 2.60599592316431
44 2.67887108135364 2.67887108135364
45 3.05277518860379 3.05277518860379
46 3.84505216452656 3.84505216452656
kloop=7
k1= -0.37500 k2= -0.12500 k3= 0.37500
1 -2.40668387818019 -2.40668387818019
2 -2.40654414482270 -2.40654414482270
3 -1.54299484720670 -1.54299484720670
4 -1.54271900064104 -1.54271900064104
5 -1.53053036153824 -1.53053036153824
6 -1.53016734159770 -1.53016734159770
7 -1.52861208814265 -1.52861208814265
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22 -0.34971803904287 -0.34971803904287
23 -0.33494714561948 -0.33494714561948
24 -0.31582054480092 -0.31582054480092
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33 -0.04541478524798 -0.04541478524798
34 -0.03077431707954 -0.03077431707954
35 0.15619707838038 0.15619707838038
36 0.20803447452368 0.20803447452368
37 0.28387394419840 0.28387394419840
38 0.31468845420607 0.31468845420607
39 0.33445942341687 0.33445942341687
40 0.34838344424625 0.34838344424625
41 0.42831508684454 0.42831508684454
42 0.47088503063216 0.47088503063216
43 2.23023294893362 2.23023294893362
44 2.37370754348440 2.37370754348440
45 2.84913566006336 2.84913566006336
46 3.06500127947449 3.06500127947449
kloop=8
k1= -0.37500 k2= 0.12500 k3= -0.37500
1 -2.40666910541337 -2.40666910541337
2 -2.40655889779494 -2.40655889779494
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38 0.31441291436280 0.31441291436280
39 0.33440399154459 0.33440399154459
40 0.34840296097810 0.34840296097810
41 0.42824460816443 0.42824460816443
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44 2.37344071692782 2.37344071692782
45 2.84798309116505 2.84798309116505
46 3.06633650554417 3.06633650554417
kloop=9
k1= -0.37500 k2= 0.12500 k3= -0.12500
1 -2.40758888117757 -2.40758888117757
2 -2.40745099374236 -2.40745099374236
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44 2.67916799573012 2.67916799573012
45 3.05407477521804 3.05407477521804
46 3.84537472139997 3.84537472139997
kloop=10
k1= -0.37500 k2= 0.12500 k3= 0.12500
1 -2.40758850469986 -2.40758850469986
2 -2.40745123548979 -2.40745123548979
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45 3.05348594176026 3.05348594176026
46 3.84551799516358 3.84551799516358
kloop=11
k1= -0.37500 k2= 0.12500 k3= 0.37500
1 -2.40666858225653 -2.40666858225653
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44 2.37373442013638 2.37373442013638
45 2.84904626231858 2.84904626231858
46 3.06512301528900 3.06512301528900
kloop=12
k1= -0.37500 k2= 0.37500 k3= -0.37500
1 -2.40672783754651 -2.40672783754651
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44 2.53947133021588 2.53947133021588
45 2.83259692148945 2.83259692148945
46 3.00689065261412 3.00689065261412
kloop=13
k1= -0.37500 k2= 0.37500 k3= -0.12500
1 -2.40755452885687 -2.40755452885687
2 -2.40744507538545 -2.40744507538545
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42 0.64352871188884 0.64352871188884
43 2.48550586120533 2.48550586120533
44 2.50518312520892 2.50518312520892
45 3.25278395535471 3.25278395535471
46 3.59963712103361 3.59963712103361
kloop=14
k1= -0.37500 k2= 0.37500 k3= 0.12500
1 -2.40755426657832 -2.40755426657832
2 -2.40744506883706 -2.40744506883706
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44 2.50650257258718 2.50650257258718
45 3.25364029934591 3.25364029934591
46 3.59872260002172 3.59872260002172
kloop=15
k1= -0.37500 k2= 0.37500 k3= 0.37500
1 -2.40672747846221 -2.40672747846221
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44 2.53895853951213 2.53895853951213
45 2.83270451156097 2.83270451156097
46 3.00637327654668 3.00637327654668
kloop=16
k1= -0.12500 k2= -0.37500 k3= -0.37500
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44 2.37621568895782 2.37621568895782
45 2.84751218699583 2.84751218699583
46 3.06213899621435 3.06213899621435
kloop=17
k1= -0.12500 k2= -0.37500 k3= -0.12500
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kloop=18
k1= -0.12500 k2= -0.37500 k3= 0.12500
1 -2.40759329982647 -2.40759329982647
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kloop=19
k1= -0.12500 k2= -0.37500 k3= 0.37500
1 -2.40668433043931 -2.40668433043931
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kloop=20
k1= -0.12500 k2= -0.12500 k3= -0.37500
1 -2.40667376965694 -2.40667376965694
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46 2.95628398061721 2.95628398061721
kloop=21
k1= -0.12500 k2= -0.12500 k3= -0.12500
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kloop=22
k1= -0.12500 k2= -0.12500 k3= 0.12500
1 -2.40761100483387 -2.40761100483387
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44 2.56943170623331 2.56943170623331
45 2.76398411828877 2.76398411828877
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kloop=23
k1= -0.12500 k2= -0.12500 k3= 0.37500
1 -2.40667373392113 -2.40667373392113
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46 2.95622599083971 2.95622599083971
kloop=24
k1= -0.12500 k2= 0.12500 k3= -0.37500
1 -2.40666014142492 -2.40666014142492
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kloop=25
k1= -0.12500 k2= 0.12500 k3= -0.12500
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31 -0.09314838027949 -0.09314838027949
32 -0.07254917972211 -0.07254917972211
33 -0.06013585654745 -0.06013585654745
34 -0.02314949002966 -0.02314949002966
35 0.03242792555423 0.03242792555423
36 0.19762681402588 0.19762681402588
37 0.20629807879115 0.20629807879115
38 0.35959509760710 0.35959509760710
39 0.38186975744876 0.38186975744876
40 0.45258371548669 0.45258371548669
41 0.47893694065216 0.47893694065216
42 0.70266625643916 0.70266625643916
43 2.28229546490574 2.28229546490574
44 2.56910112268951 2.56910112268951
45 2.76586436739494 2.76586436739494
46 4.79116614215297 4.79116614215297
kloop=26
k1= -0.12500 k2= 0.12500 k3= 0.12500
1 -2.40760712549504 -2.40760712549504
2 -2.40738031649505 -2.40738031649505
3 -1.53362343871590 -1.53362343871590
4 -1.53355153503255 -1.53355153503255
5 -1.53301673550326 -1.53301673550326
6 -1.53262711957133 -1.53262711957133
7 -1.52875079676102 -1.52875079676102
8 -1.52838624375630 -1.52838624375630
9 -0.94376851022559 -0.94376851022559
10 -0.91057539285178 -0.91057539285178
11 -0.89588148671860 -0.89588148671860
12 -0.89254780421779 -0.89254780421779
13 -0.48712074023130 -0.48712074023130
14 -0.47309948986121 -0.47309948986121
15 -0.45213504468040 -0.45213504468040
16 -0.43492167323942 -0.43492167323942
17 -0.43101567705408 -0.43101567705408
18 -0.38718114715383 -0.38718114715383
19 -0.37336727266407 -0.37336727266407
20 -0.36927365676120 -0.36927365676120
21 -0.35344504042851 -0.35344504042851
22 -0.32531507290461 -0.32531507290461
23 -0.32357088551774 -0.32357088551774
24 -0.29733574343235 -0.29733574343235
25 -0.21605182562754 -0.21605182562754
26 -0.21273890673269 -0.21273890673269
27 -0.21016275188233 -0.21016275188233
28 -0.18859125352648 -0.18859125352648
29 -0.18123400152013 -0.18123400152013
30 -0.11930949552945 -0.11930949552945
31 -0.09318657055999 -0.09318657055999
32 -0.07244939483000 -0.07244939483000
33 -0.06011224690748 -0.06011224690748
34 -0.02321463569143 -0.02321463569143
35 0.03248270244858 0.03248270244858
36 0.19758987749276 0.19758987749276
37 0.20636354066399 0.20636354066399
38 0.35938031296213 0.35938031296213
39 0.38181025794630 0.38181025794630
40 0.45269650373777 0.45269650373777
41 0.47886216480037 0.47886216480037
42 0.70293940877144 0.70293940877144
43 2.28274340980068 2.28274340980068
44 2.56878247903430 2.56878247903430
45 2.76354662126019 2.76354662126019
46 4.79183052428648 4.79183052428648
kloop=27
k1= -0.12500 k2= 0.12500 k3= 0.37500
1 -2.40665988047303 -2.40665988047303
2 -2.40653157763954 -2.40653157763954
3 -1.54293645909365 -1.54293645909365
4 -1.54261473787774 -1.54261473787774
5 -1.53076785886326 -1.53076785886326
6 -1.53060424215467 -1.53060424215467
7 -1.52848171109864 -1.52848171109864
8 -1.52839543465238 -1.52839543465238
9 -0.91730743372553 -0.91730743372553
10 -0.90619969940371 -0.90619969940371
11 -0.90435691906323 -0.90435691906323
12 -0.89765667275620 -0.89765667275620
13 -0.45420565082621 -0.45420565082621
14 -0.45172725635740 -0.45172725635740
15 -0.44649531358544 -0.44649531358544
16 -0.43893029180339 -0.43893029180339
17 -0.42143541282370 -0.42143541282370
18 -0.41044338104049 -0.41044338104049
19 -0.39824004749072 -0.39824004749072
20 -0.38110447771531 -0.38110447771531
21 -0.37234561312474 -0.37234561312474
22 -0.34730432478485 -0.34730432478485
23 -0.34201964402598 -0.34201964402598
24 -0.32750795148393 -0.32750795148393
25 -0.20597142851948 -0.20597142851948
26 -0.19846367095765 -0.19846367095765
27 -0.18541209645335 -0.18541209645335
28 -0.16355355181655 -0.16355355181655
29 -0.15983013118493 -0.15983013118493
30 -0.13473661288761 -0.13473661288761
31 -0.10363243065371 -0.10363243065371
32 -0.07833647706118 -0.07833647706118
33 -0.06780467133499 -0.06780467133499
34 -0.04446878591273 -0.04446878591273
35 0.12986248022764 0.12986248022764
36 0.24642389758057 0.24642389758057
37 0.28767869786589 0.28767869786589
38 0.31113813321648 0.31113813321648
39 0.37831619950604 0.37831619950604
40 0.40433012280317 0.40433012280317
41 0.41825605460330 0.41825605460330
42 0.45885453765730 0.45885453765730
43 2.15992258038804 2.15992258038804
44 2.19139551206453 2.19139551206453
45 2.45040961811300 2.45040961811300
46 2.95652580167955 2.95652580167955
kloop=28
k1= -0.12500 k2= 0.37500 k3= -0.37500
1 -2.40666954115499 -2.40666954115499
2 -2.40655934175894 -2.40655934175894
3 -1.54301760699454 -1.54301760699454
4 -1.54269420317613 -1.54269420317613
5 -1.53046381513849 -1.53046381513849
6 -1.53025992358892 -1.53025992358892
7 -1.52853858424842 -1.52853858424842
8 -1.52837613898549 -1.52837613898549
9 -0.91657445815652 -0.91657445815652
10 -0.91205024374211 -0.91205024374211
11 -0.90014231212445 -0.90014231212445
12 -0.89638022308354 -0.89638022308354
13 -0.46053309111785 -0.46053309111785
14 -0.45616787299505 -0.45616787299505
15 -0.44937046829131 -0.44937046829131
16 -0.44300303983909 -0.44300303983909
17 -0.42579408165425 -0.42579408165425
18 -0.40568107961445 -0.40568107961445
19 -0.39059412075808 -0.39059412075808
20 -0.37601913336340 -0.37601913336340
21 -0.36198307155216 -0.36198307155216
22 -0.34969951494521 -0.34969951494521
23 -0.33490204984837 -0.33490204984837
24 -0.31556399770626 -0.31556399770626
25 -0.22163397313662 -0.22163397313662
26 -0.20140681225611 -0.20140681225611
27 -0.18935004604956 -0.18935004604956
28 -0.18321446613727 -0.18321446613727
29 -0.15262802712370 -0.15262802712370
30 -0.14210848119787 -0.14210848119787
31 -0.11195077378527 -0.11195077378527
32 -0.09386434433820 -0.09386434433820
33 -0.04546790294209 -0.04546790294209
34 -0.03072411000653 -0.03072411000653
35 0.15610790743923 0.15610790743923
36 0.20791535284644 0.20791535284644
37 0.28440897537620 0.28440897537620
38 0.31452178555782 0.31452178555782
39 0.33386764043218 0.33386764043218
40 0.34753610623795 0.34753610623795
41 0.42800361968393 0.42800361968393
42 0.47087277610583 0.47087277610583
43 2.23309224773813 2.23309224773813
44 2.37600662341365 2.37600662341365
45 2.84645829365549 2.84645829365549
46 3.06303388879266 3.06303388879266
kloop=29
k1= -0.12500 k2= 0.37500 k3= -0.12500
1 -2.40758907993043 -2.40758907993043
2 -2.40745101134140 -2.40745101134140
3 -1.53356645122753 -1.53356645122753
4 -1.53322968265122 -1.53322968265122
5 -1.53284747986192 -1.53284747986192
6 -1.53225020331065 -1.53225020331065
7 -1.52929351377190 -1.52929351377190
8 -1.52877873846589 -1.52877873846589
9 -0.93244082115538 -0.93244082115538
10 -0.91634289450580 -0.91634289450580
11 -0.90017298383948 -0.90017298383948
12 -0.89603482049138 -0.89603482049138
13 -0.47625251448255 -0.47625251448255
14 -0.46080086205431 -0.46080086205431
15 -0.44435455325987 -0.44435455325987
16 -0.44253814573820 -0.44253814573820
17 -0.41490797374706 -0.41490797374706
18 -0.39208825312590 -0.39208825312590
19 -0.38577925092539 -0.38577925092539
20 -0.37452169974259 -0.37452169974259
21 -0.36843651518222 -0.36843651518222
22 -0.34513833094291 -0.34513833094291
23 -0.32273086892184 -0.32273086892184
24 -0.31046817401981 -0.31046817401981
25 -0.21904010724208 -0.21904010724208
26 -0.21297166164059 -0.21297166164059
27 -0.18881841511809 -0.18881841511809
28 -0.17491918213439 -0.17491918213439
29 -0.16681683158035 -0.16681683158035
30 -0.13209867912850 -0.13209867912850
31 -0.10759462221583 -0.10759462221583
32 -0.08821620252322 -0.08821620252322
33 -0.05643639033589 -0.05643639033589
34 -0.03681763485958 -0.03681763485958
35 0.07929305064342 0.07929305064342
36 0.14207656612313 0.14207656612313
37 0.23892609251930 0.23892609251930
38 0.29433016916792 0.29433016916792
39 0.37336246569562 0.37336246569562
40 0.39337185902475 0.39337185902475
41 0.53438470524357 0.53438470524357
42 0.62226847316001 0.62226847316001
43 2.60849662722250 2.60849662722250
44 2.67920483273953 2.67920483273953
45 3.05428885704457 3.05428885704457
46 3.84453398632386 3.84453398632386
kloop=30
k1= -0.12500 k2= 0.37500 k3= 0.12500
1 -2.40758879517135 -2.40758879517135
2 -2.40745118727516 -2.40745118727516
3 -1.53356933290898 -1.53356933290898
4 -1.53323576755458 -1.53323576755458
5 -1.53284455693846 -1.53284455693846
6 -1.53224495719814 -1.53224495719814
7 -1.52929300606592 -1.52929300606592
8 -1.52877865211456 -1.52877865211456
9 -0.93242423768219 -0.93242423768219
10 -0.91636391792629 -0.91636391792629
11 -0.90017732266929 -0.90017732266929
12 -0.89602642438573 -0.89602642438573
13 -0.47625791909372 -0.47625791909372
14 -0.46080850235542 -0.46080850235542
15 -0.44435177939206 -0.44435177939206
16 -0.44252432197774 -0.44252432197774
17 -0.41488201410911 -0.41488201410911
18 -0.39199339340888 -0.39199339340888
19 -0.38571875424147 -0.38571875424147
20 -0.37461260999235 -0.37461260999235
21 -0.36846015571575 -0.36846015571575
22 -0.34514164126338 -0.34514164126338
23 -0.32279145528872 -0.32279145528872
24 -0.31051262488127 -0.31051262488127
25 -0.21905745939683 -0.21905745939683
26 -0.21294191739827 -0.21294191739827
27 -0.18878937092806 -0.18878937092806
28 -0.17493536520945 -0.17493536520945
29 -0.16685689809774 -0.16685689809774
30 -0.13210346004568 -0.13210346004568
31 -0.10761847652582 -0.10761847652582
32 -0.08817728748684 -0.08817728748684
33 -0.05641239556922 -0.05641239556922
34 -0.03686007858414 -0.03686007858414
35 0.07933857714024 0.07933857714024
36 0.14207215492770 0.14207215492770
37 0.23897188428733 0.23897188428733
38 0.29409290573288 0.29409290573288
39 0.37355568078979 0.37355568078979
40 0.39344270694186 0.39344270694186
41 0.53398619206148 0.53398619206148
42 0.62242009776653 0.62242009776653
43 2.60907682943929 2.60907682943929
44 2.67888004069246 2.67888004069246
45 3.05401636235745 3.05401636235745
46 3.84411505488582 3.84411505488582
kloop=31
k1= -0.12500 k2= 0.37500 k3= 0.37500
1 -2.40666914097649 -2.40666914097649
2 -2.40655952117878 -2.40655952117878
3 -1.54301720350108 -1.54301720350108
4 -1.54269555511328 -1.54269555511328
5 -1.53046485213070 -1.53046485213070
6 -1.53025985430117 -1.53025985430117
7 -1.52853877698538 -1.52853877698538
8 -1.52837526136213 -1.52837526136213
9 -0.91657793874041 -0.91657793874041
10 -0.91204862056647 -0.91204862056647
11 -0.90008098137305 -0.90008098137305
12 -0.89644036628252 -0.89644036628252
13 -0.46051112831873 -0.46051112831873
14 -0.45617489302606 -0.45617489302606
15 -0.44938768453514 -0.44938768453514
16 -0.44301603744691 -0.44301603744691
17 -0.42578571411744 -0.42578571411744
18 -0.40566366915472 -0.40566366915472
19 -0.39056601085819 -0.39056601085819
20 -0.37593652932656 -0.37593652932656
21 -0.36191074390213 -0.36191074390213
22 -0.34976689043699 -0.34976689043699
23 -0.33492087347157 -0.33492087347157
24 -0.31571015667219 -0.31571015667219
25 -0.22161127562248 -0.22161127562248
26 -0.20139781666068 -0.20139781666068
27 -0.18938300903702 -0.18938300903702
28 -0.18320913696138 -0.18320913696138
29 -0.15260508813406 -0.15260508813406
30 -0.14213658122032 -0.14213658122032
31 -0.11192621978648 -0.11192621978648
32 -0.09388742050243 -0.09388742050243
33 -0.04546518898837 -0.04546518898837
34 -0.03072950507240 -0.03072950507240
35 0.15616657480609 0.15616657480609
36 0.20789615293261 0.20789615293261
37 0.28424102256291 0.28424102256291
38 0.31460233711338 0.31460233711338
39 0.33385178437279 0.33385178437279
40 0.34758075727670 0.34758075727670
41 0.42842338584074 0.42842338584074
42 0.47077733528576 0.47077733528576
43 2.23233680354796 2.23233680354796
44 2.37623821358084 2.37623821358084
45 2.84708842703107 2.84708842703107
46 3.06217341370353 3.06217341370353
***********************************************************
***********************************************************
History of cell optimization
***********************************************************
***********************************************************
MD_iter SD_scaling |Maximum grad| Maximum step Utot
(Hartree/Bohr) (Ang) (Hartree)
1 1.25981733 0.22810597 0.10583545 -184.00222723
2 1.25981733 0.10320577 0.06880384 -184.03568436
3 1.25981733 0.05493730 0.03662486 -184.04516910
4 1.25981733 0.03648281 0.02432187 -184.04784719
5 3.14954331 0.02647290 0.04412150 -184.04904163
6 3.14954331 0.01231691 0.02052818 -184.05037958
7 3.14954331 0.00917392 0.01528987 -184.05087162
8 3.14954331 0.00755787 0.01259645 -184.05117879
9 7.87385828 0.00666061 0.02775253 -184.05139215
10 7.87385828 0.00495790 0.02065791 -184.05175195
11 7.87385828 0.00424964 0.01770684 -184.05195518
12 7.87385828 0.00355921 0.01483004 -184.05209720
13 19.68464571 0.00294740 0.03070205 -184.05220444
14 19.68464571 0.00273828 0.02852371 -184.05239740
15 19.68464571 0.00238094 0.00269906 -184.05252047
16 19.68464571 0.00238799 0.01939260 -184.05254546
17 19.68464571 0.00252722 0.01209543 -184.05265136
18 19.68464571 0.00226557 0.01718913 -184.05270313
19 19.68464571 0.00143795 0.02091649 -184.05278685
20 19.68464571 0.00177682 0.00437405 -184.05283031
21 19.68464571 0.00152777 0.00495016 -184.05285570
22 19.68464571 0.00131419 0.00812648 -184.05287129
23 19.68464571 0.00133115 0.01298274 -184.05288920
24 19.68464571 0.00108778 0.00415816 -184.05291567
25 19.68464571 0.00046022 0.00382548 -184.05292711
26 19.68464571 0.00033748 0.00190503 -184.05293042
27 19.68464571 0.00020988 0.00000000 -184.05293207
***********************************************************
***********************************************************
Mulliken populations
***********************************************************
***********************************************************
Total spin moment (muB) 0.000000000
Up spin Down spin Sum Diff
1 Ti 5.536563500 5.536563500 11.073127000 0.000000000
2 Ti 5.536586037 5.536586037 11.073172073 0.000000000
3 O 3.231691391 3.231691391 6.463382783 0.000000000
4 O 3.231726047 3.231726047 6.463452094 0.000000000
5 O 3.231734032 3.231734032 6.463468063 0.000000000
6 O 3.231698993 3.231698993 6.463397987 0.000000000
Sum of MulP: up = 24.00000 down = 24.00000
total= 48.00000 ideal(neutral)= 48.00000
Decomposed Mulliken populations
1 Ti Up spin Down spin Sum Diff
multiple
s 0 0.994229229 0.994229229 1.988458458 0.000000000
sum over m 0.994229229 0.994229229 1.988458458 0.000000000
s 1 0.150409851 0.150409851 0.300819702 0.000000000
sum over m 0.150409851 0.150409851 0.300819702 0.000000000
sum over m+mul 1.144639080 1.144639080 2.289278160 0.000000000
px 0 0.992611956 0.992611956 1.985223911 0.000000000
py 0 0.992621721 0.992621721 1.985243441 0.000000000
pz 0 0.986001182 0.986001182 1.972002365 0.000000000
sum over m 2.971234859 2.971234859 5.942469717 0.000000000
px 1 0.072749863 0.072749863 0.145499727 0.000000000
py 1 0.072734358 0.072734358 0.145468716 0.000000000
pz 1 0.056781394 0.056781394 0.113562788 0.000000000
sum over m 0.202265615 0.202265615 0.404531230 0.000000000
sum over m+mul 3.173500474 3.173500474 6.347000948 0.000000000
d3z^2-r^2 0 0.207308360 0.207308360 0.414616719 0.000000000
dx^2-y^2 0 0.216068770 0.216068770 0.432137540 0.000000000
dxy 0 0.265821252 0.265821252 0.531642504 0.000000000
dxz 0 0.264576217 0.264576217 0.529152433 0.000000000
dyz 0 0.264649348 0.264649348 0.529298695 0.000000000
sum over m 1.218423946 1.218423946 2.436847892 0.000000000
sum over m+mul 1.218423946 1.218423946 2.436847892 0.000000000
2 Ti Up spin Down spin Sum Diff
multiple
s 0 0.994230099 0.994230099 1.988460197 0.000000000
sum over m 0.994230099 0.994230099 1.988460197 0.000000000
s 1 0.150350533 0.150350533 0.300701066 0.000000000
sum over m 0.150350533 0.150350533 0.300701066 0.000000000
sum over m+mul 1.144580632 1.144580632 2.289161263 0.000000000
px 0 0.992612603 0.992612603 1.985225205 0.000000000
py 0 0.992621627 0.992621627 1.985243255 0.000000000
pz 0 0.986004983 0.986004983 1.972009966 0.000000000
sum over m 2.971239213 2.971239213 5.942478426 0.000000000
px 1 0.072734198 0.072734198 0.145468396 0.000000000
py 1 0.072719458 0.072719458 0.145438915 0.000000000
pz 1 0.056778303 0.056778303 0.113556606 0.000000000
sum over m 0.202231959 0.202231959 0.404463918 0.000000000
sum over m+mul 3.173471172 3.173471172 6.346942344 0.000000000
d3z^2-r^2 0 0.207299983 0.207299983 0.414599967 0.000000000
dx^2-y^2 0 0.216123086 0.216123086 0.432246173 0.000000000
dxy 0 0.265816491 0.265816491 0.531632982 0.000000000
dxz 0 0.264614167 0.264614167 0.529228334 0.000000000
dyz 0 0.264680506 0.264680506 0.529361011 0.000000000
sum over m 1.218534233 1.218534233 2.437068466 0.000000000
sum over m+mul 1.218534233 1.218534233 2.437068466 0.000000000
3 O Up spin Down spin Sum Diff
multiple
s 0 0.912910598 0.912910598 1.825821196 0.000000000
sum over m 0.912910598 0.912910598 1.825821196 0.000000000
s 1 -0.003450215 -0.003450215 -0.006900430 0.000000000
sum over m -0.003450215 -0.003450215 -0.006900430 0.000000000
sum over m+mul 0.909460383 0.909460383 1.818920766 0.000000000
px 0 0.773269757 0.773269757 1.546539515 0.000000000
py 0 0.773283694 0.773283694 1.546567388 0.000000000
pz 0 0.775677557 0.775677557 1.551355114 0.000000000
sum over m 2.322231008 2.322231008 4.644462016 0.000000000
sum over m+mul 2.322231008 2.322231008 4.644462016 0.000000000
4 O Up spin Down spin Sum Diff
multiple
s 0 0.912912242 0.912912242 1.825824484 0.000000000
sum over m 0.912912242 0.912912242 1.825824484 0.000000000
s 1 -0.003452767 -0.003452767 -0.006905534 0.000000000
sum over m -0.003452767 -0.003452767 -0.006905534 0.000000000
sum over m+mul 0.909459475 0.909459475 1.818918950 0.000000000
px 0 0.773293665 0.773293665 1.546587330 0.000000000
py 0 0.773253762 0.773253762 1.546507524 0.000000000
pz 0 0.775719145 0.775719145 1.551438290 0.000000000
sum over m 2.322266572 2.322266572 4.644533144 0.000000000
sum over m+mul 2.322266572 2.322266572 4.644533144 0.000000000
5 O Up spin Down spin Sum Diff
multiple
s 0 0.912892650 0.912892650 1.825785300 0.000000000
sum over m 0.912892650 0.912892650 1.825785300 0.000000000
s 1 -0.003451429 -0.003451429 -0.006902859 0.000000000
sum over m -0.003451429 -0.003451429 -0.006902859 0.000000000
sum over m+mul 0.909441221 0.909441221 1.818882442 0.000000000
px 0 0.773309040 0.773309040 1.546618080 0.000000000
py 0 0.773292815 0.773292815 1.546585631 0.000000000
pz 0 0.775690956 0.775690956 1.551381911 0.000000000
sum over m 2.322292811 2.322292811 4.644585622 0.000000000
sum over m+mul 2.322292811 2.322292811 4.644585622 0.000000000
6 O Up spin Down spin Sum Diff
multiple
s 0 0.912916412 0.912916412 1.825832824 0.000000000
sum over m 0.912916412 0.912916412 1.825832824 0.000000000
s 1 -0.003453000 -0.003453000 -0.006906000 0.000000000
sum over m -0.003453000 -0.003453000 -0.006906000 0.000000000
sum over m+mul 0.909463412 0.909463412 1.818926825 0.000000000
px 0 0.773272212 0.773272212 1.546544425 0.000000000
py 0 0.773253162 0.773253162 1.546506323 0.000000000
pz 0 0.775710207 0.775710207 1.551420414 0.000000000
sum over m 2.322235581 2.322235581 4.644471162 0.000000000
sum over m+mul 2.322235581 2.322235581 4.644471162 0.000000000
***********************************************************
***********************************************************
Dipole moment (Debye)
***********************************************************
***********************************************************
Absolute D 3.41486025
Dx Dy Dz
Total -0.06718544 -0.00474760 3.41419596
Core 262.40636794 274.56650214 190.78846270
Electron -262.47355338 -274.57124974 -187.37426673
Back ground -0.00000000 -0.00000000 -0.00000000
***********************************************************
***********************************************************
Cell vectors (Ang.) and derivatives of total energy
with respect to them (Hartree/Bohr)
***********************************************************
***********************************************************
a1 = 4.64683 0.00026 0.00046 dE/da1 = -0.00001 0.00004 0.00011
a2 = 0.00047 4.64253 -0.00048 dE/da2 = 0.00004 -0.00009 -0.00008
a3 = 0.00120 -0.00092 2.99479 dE/da3 = 0.00018 -0.00012 -0.00007
***********************************************************
***********************************************************
xyz-coordinates (Ang) and forces (Hartree/Bohr)
***********************************************************
***********************************************************
<coordinates.forces
6
1 Ti -0.02375 0.03035 0.15246 0.000138215047 -0.000154732297 0.000198190149
2 Ti 2.30077 2.35114 1.65098 -0.000107528544 0.000153407097 0.000001597247
3 O 1.38205 1.43408 0.00465 -0.000090036938 -0.000149804937 0.000024968635
4 O -1.43136 -1.37205 0.00545 0.000164067913 -0.000061462555 -0.000142157736
5 O 3.70645 0.94834 1.50233 -0.000073000226 0.000029008313 0.000066415129
6 O 0.89407 3.75385 1.50087 -0.000092207965 0.000209876925 0.000047628398
coordinates.forces>
***********************************************************
***********************************************************
Fractional coordinates of the final structure
***********************************************************
***********************************************************
1 Ti 0.99487569547818 0.00654681416534 0.05090870395319
2 Ti 0.49493331477337 0.50651578527779 0.55129012883365
3 O 0.29738734270016 0.30888524551940 0.00155513196836
4 O 0.69199960764438 0.70447748021404 0.00182121498540
5 O 0.79747935330515 0.20432649131816 0.50155857437054
6 O 0.19219404041748 0.80866792382296 0.50125859800482
***********************************************************
***********************************************************
Computational Time (second)
***********************************************************
***********************************************************
Elapsed.Time. 801.077
Min_ID Min_Time Max_ID Max_Time
Total Computational Time = 10 801.067 0 801.077
readfile = 12 4.814 0 4.820
truncation = 13 41.311 3 43.106
MD_pac = 0 0.018 9 0.020
OutData = 2 0.000 0 0.005
DFT = 3 753.066 13 754.861
*** In DFT ***
Set_OLP_Kin = 7 1.529 3 37.517
Set_Nonlocal = 3 65.056 7 101.053
Set_ProExpn_VNA = 6 48.816 0 88.471
Set_Hamiltonian = 0 175.278 15 175.285
Poisson = 14 0.204 1 0.206
Diagonalization = 0 10.126 10 10.165
Mixing_DM = 13 1.179 2 1.179
Force = 5 77.732 12 77.732
Total_Energy = 10 46.671 0 46.687
Set_Aden_Grid = 0 1.075 15 40.697
Set_Orbitals_Grid = 6 0.000 0 19.901
Set_Density_Grid = 7 114.856 2 114.901
RestartFileDFT = 10 0.058 15 19.190
Mulliken_Charge = 2 0.152 0 0.153
FFT(2D)_Density = 14 0.182 3 0.186
Others = 3 114.572 8 136.300
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