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|
***********************************************************
***********************************************************
This calculation was performed by OpenMX Ver. 3.7.33
using 16 MPI processes and 1 OpenMP threads.
Mon Mar 28 20:46:37 2016
***********************************************************
***********************************************************
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name TiO2_EF
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 180.0 # 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 0.20 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.500 # default=0.40
scf.Mixing.History 10 # default=5
scf.Mixing.StartPulay 7 # default=6
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type EF # 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 1.0e-4 # default=1.0e-4 (Hartree/bohr)
***********************************************************
***********************************************************
Required cutoff energy (Ryd) for 3D-grids = 180.0000
Used cutoff energy (Ryd) for 3D-grids = 169.7369, 169.7369, 181.9253
Num. of grids of a-, b-, and c-axes = 36, 36, 24
Num.Grid1. 36
Num.Grid2. 36
Num.Grid3. 24
Cell_Volume = 421.253212939055 (Bohr^3)
GridVol = 0.013543377474 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
gtv_a = 0.241135860153, 0.000000000000, 0.000000000000
gtv_b = 0.000000000000, 0.241135860153, 0.000000000000
gtv_c = 0.000000000000, 0.000000000000, 0.232918176722
|gtv_a| = 0.241135860153
|gtv_b| = 0.241135860153
|gtv_c| = 0.232918176722
***********************************************************
***********************************************************
***********************************************************
***********************************************************
SCF history at MD= 1
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -45.401187787526
SCF= 2 NormRD= 1.135612261531 Uele= -45.221223313725
SCF= 3 NormRD= 0.813843946920 Uele= -45.204093580812
SCF= 4 NormRD= 0.423699443690 Uele= -45.176838994804
SCF= 5 NormRD= 0.297891461442 Uele= -45.131479703947
SCF= 6 NormRD= 0.154446576382 Uele= -45.046346676826
SCF= 7 NormRD= 0.094926236177 Uele= -45.002388257766
SCF= 8 NormRD= 0.147516756597 Uele= -44.939481802847
SCF= 9 NormRD= 0.009108343926 Uele= -44.939735004537
SCF= 10 NormRD= 0.005655435680 Uele= -44.938015547891
SCF= 11 NormRD= 0.002609173690 Uele= -44.937579287077
SCF= 12 NormRD= 0.000713018900 Uele= -44.937419865520
SCF= 13 NormRD= 0.000537641289 Uele= -44.937305179700
SCF= 14 NormRD= 0.000042898300 Uele= -44.937303128214
SCF= 15 NormRD= 0.000034976976 Uele= -44.937299356574
SCF= 16 NormRD= 0.000006608069 Uele= -44.937299709007
SCF= 17 NormRD= 0.000000974377 Uele= -44.937299683013
SCF= 18 NormRD= 0.000000134507 Uele= -44.937299548771
SCF= 19 NormRD= 0.000000030282 Uele= -44.937299548348
*******************************************************
Total energy (Hartree) at MD = 1
*******************************************************
Uele. -44.937299548348
Ukin. 93.651577831911
UH0. -2503.927141906045
UH1. 0.107583451995
Una. -126.032824796218
Unl. 25.288423174426
Uxc0. -16.365190917377
Uxc1. -16.365190917377
Ucore. 2359.641471518506
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.001292560178
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= -44.720217931750
SCF= 2 NormRD= 0.318731584710 Uele= -44.840732329091
SCF= 3 NormRD= 0.308622513603 Uele= -44.863486028605
SCF= 4 NormRD= 0.376329358878 Uele= -44.911323995816
SCF= 5 NormRD= 0.047422643245 Uele= -44.895445306262
SCF= 6 NormRD= 0.027870582973 Uele= -44.898934131493
SCF= 7 NormRD= 0.009572508437 Uele= -44.913368969761
SCF= 8 NormRD= 0.010118120507 Uele= -44.910859183787
SCF= 9 NormRD= 0.001205478385 Uele= -44.911368330034
SCF= 10 NormRD= 0.001340575250 Uele= -44.911005529986
SCF= 11 NormRD= 0.000216057666 Uele= -44.911041102931
SCF= 12 NormRD= 0.000079431232 Uele= -44.911051977823
SCF= 13 NormRD= 0.000043783242 Uele= -44.911052104922
SCF= 14 NormRD= 0.000010655472 Uele= -44.911046743231
SCF= 15 NormRD= 0.000000897610 Uele= -44.911046547230
SCF= 16 NormRD= 0.000000097896 Uele= -44.911047237080
SCF= 17 NormRD= 0.000000016946 Uele= -44.911047127296
SCF= 18 NormRD= 0.000000002335 Uele= -44.911047134844
*******************************************************
Total energy (Hartree) at MD = 2
*******************************************************
Uele. -44.911047134844
Ukin. 93.298606879490
UH0. -2502.827903375937
UH1. 0.107283395293
Una. -125.549435311522
Unl. 25.283014789392
Uxc0. -16.334908555744
Uxc1. -16.334908555744
Ucore. 2358.314732380277
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.043518354495
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= -44.880095542758
SCF= 2 NormRD= 0.059987860661 Uele= -44.899386810532
SCF= 3 NormRD= 0.044209310114 Uele= -44.903376671623
SCF= 4 NormRD= 0.032781266250 Uele= -44.911199678535
SCF= 5 NormRD= 0.003866372110 Uele= -44.911095393887
SCF= 6 NormRD= 0.006408986524 Uele= -44.910503370266
SCF= 7 NormRD= 0.000506135821 Uele= -44.910729250134
SCF= 8 NormRD= 0.000613439077 Uele= -44.910666149229
SCF= 9 NormRD= 0.000135485261 Uele= -44.910719131589
SCF= 10 NormRD= 0.000023114802 Uele= -44.910714992641
SCF= 11 NormRD= 0.000023971498 Uele= -44.910711933222
SCF= 12 NormRD= 0.000001591184 Uele= -44.910711614166
SCF= 13 NormRD= 0.000000270051 Uele= -44.910712529501
SCF= 14 NormRD= 0.000000107673 Uele= -44.910712509409
SCF= 15 NormRD= 0.000000018992 Uele= -44.910712467660
SCF= 16 NormRD= 0.000000001524 Uele= -44.910712464904
*******************************************************
Total energy (Hartree) at MD = 3
*******************************************************
Uele. -44.910712464904
Ukin. 93.246966407062
UH0. -2502.464596447867
UH1. 0.107421134707
Una. -125.481485707898
Unl. 25.283062493121
Uxc0. -16.330414431302
Uxc1. -16.330414431302
Ucore. 2357.922188382443
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.047272601037
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= -44.906292183170
SCF= 2 NormRD= 0.013032185036 Uele= -44.910413546614
SCF= 3 NormRD= 0.014127856803 Uele= -44.910754818842
SCF= 4 NormRD= 0.002808129670 Uele= -44.912137563594
SCF= 5 NormRD= 0.004685243068 Uele= -44.912122980391
SCF= 6 NormRD= 0.000683525783 Uele= -44.912359626861
SCF= 7 NormRD= 0.000450341375 Uele= -44.912278235285
SCF= 8 NormRD= 0.000110660744 Uele= -44.912309806646
SCF= 9 NormRD= 0.000057100647 Uele= -44.912311166778
SCF= 10 NormRD= 0.000005413416 Uele= -44.912314814126
SCF= 11 NormRD= 0.000004580314 Uele= -44.912314573008
SCF= 12 NormRD= 0.000000258462 Uele= -44.912313572237
SCF= 13 NormRD= 0.000000022293 Uele= -44.912313749298
SCF= 14 NormRD= 0.000000005373 Uele= -44.912313759429
SCF= 15 NormRD= 0.000000000461 Uele= -44.912313757446
*******************************************************
Total energy (Hartree) at MD = 4
*******************************************************
Uele. -44.912313757446
Ukin. 93.226124134303
UH0. -2481.767339273928
UH1. 0.107557603057
Una. -125.454298605557
Unl. 25.283266312804
Uxc0. -16.328557528813
Uxc1. -16.328557528813
Ucore. 2337.213523141901
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.048281745047
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= -44.912587659788
SCF= 2 NormRD= 0.003551847807 Uele= -44.913524660044
SCF= 3 NormRD= 0.003426084673 Uele= -44.913601172045
SCF= 4 NormRD= 0.001221339246 Uele= -44.914020533798
SCF= 5 NormRD= 0.001171907876 Uele= -44.913923112858
SCF= 6 NormRD= 0.000348852408 Uele= -44.913986124542
SCF= 7 NormRD= 0.000144538081 Uele= -44.913955189463
SCF= 8 NormRD= 0.000019105373 Uele= -44.913965155599
SCF= 9 NormRD= 0.000027417380 Uele= -44.913966539403
SCF= 10 NormRD= 0.000000977984 Uele= -44.913967079472
SCF= 11 NormRD= 0.000001269616 Uele= -44.913966835725
SCF= 12 NormRD= 0.000000081639 Uele= -44.913966776003
SCF= 13 NormRD= 0.000000011130 Uele= -44.913966821228
SCF= 14 NormRD= 0.000000001800 Uele= -44.913966826479
*******************************************************
Total energy (Hartree) at MD = 5
*******************************************************
Uele. -44.913966826479
Ukin. 93.213547729838
UH0. -2502.297745863286
UH1. 0.107686849458
Una. -125.438018348295
Unl. 25.283539113769
Uxc0. -16.327433902747
Uxc1. -16.327433902747
Ucore. 2357.737088051051
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.048770272960
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= -44.917833718816
SCF= 2 NormRD= 0.002829734065 Uele= -44.917678706890
SCF= 3 NormRD= 0.001644291861 Uele= -44.917664215532
SCF= 4 NormRD= 0.002532874763 Uele= -44.917565006780
SCF= 5 NormRD= 0.000497079453 Uele= -44.917628649894
SCF= 6 NormRD= 0.000242962820 Uele= -44.917630476626
SCF= 7 NormRD= 0.000138305724 Uele= -44.917629920148
SCF= 8 NormRD= 0.000019928943 Uele= -44.917627139324
SCF= 9 NormRD= 0.000002623523 Uele= -44.917627263767
SCF= 10 NormRD= 0.000002965589 Uele= -44.917626862683
SCF= 11 NormRD= 0.000000126166 Uele= -44.917627159842
SCF= 12 NormRD= 0.000000158252 Uele= -44.917627140060
SCF= 13 NormRD= 0.000000016270 Uele= -44.917627135259
*******************************************************
Total energy (Hartree) at MD = 6
*******************************************************
Uele. -44.917627135259
Ukin. 93.192272671646
UH0. -2502.247367811865
UH1. 0.107999986492
Una. -125.410826889348
Unl. 25.284417809348
Uxc0. -16.325563770382
Uxc1. -16.325563770382
Ucore. 2357.675144140704
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.049487633788
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= -44.918742791944
SCF= 2 NormRD= 0.004634545195 Uele= -44.919556877788
SCF= 3 NormRD= 0.003279069521 Uele= -44.919564705904
SCF= 4 NormRD= 0.003365948720 Uele= -44.920115685622
SCF= 5 NormRD= 0.000686243130 Uele= -44.919863994042
SCF= 6 NormRD= 0.000256135270 Uele= -44.919857163389
SCF= 7 NormRD= 0.000193645221 Uele= -44.919866815494
SCF= 8 NormRD= 0.000019765822 Uele= -44.919869480683
SCF= 9 NormRD= 0.000015517594 Uele= -44.919870289701
SCF= 10 NormRD= 0.000001494207 Uele= -44.919870592919
SCF= 11 NormRD= 0.000000261348 Uele= -44.919870121553
SCF= 12 NormRD= 0.000000259481 Uele= -44.919870177273
SCF= 13 NormRD= 0.000000011863 Uele= -44.919870232669
SCF= 14 NormRD= 0.000000002627 Uele= -44.919870231278
*******************************************************
Total energy (Hartree) at MD = 7
*******************************************************
Uele. -44.919870231278
Ukin. 93.183091642296
UH0. -2502.231988029942
UH1. 0.108262054170
Una. -125.399964616663
Unl. 25.285576425883
Uxc0. -16.324841789360
Uxc1. -16.324841789360
Ucore. 2357.654809935892
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.049896167084
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= -44.922536795907
SCF= 2 NormRD= 0.003884769112 Uele= -44.921827343606
SCF= 3 NormRD= 0.002591389958 Uele= -44.921725915415
SCF= 4 NormRD= 0.002954194595 Uele= -44.921301858273
SCF= 5 NormRD= 0.000592749395 Uele= -44.921484102764
SCF= 6 NormRD= 0.000399411921 Uele= -44.921478619214
SCF= 7 NormRD= 0.000140472860 Uele= -44.921473927131
SCF= 8 NormRD= 0.000031534340 Uele= -44.921472961237
SCF= 9 NormRD= 0.000032577893 Uele= -44.921470288065
SCF= 10 NormRD= 0.000001209988 Uele= -44.921471167127
SCF= 11 NormRD= 0.000000587104 Uele= -44.921471544596
SCF= 12 NormRD= 0.000000100530 Uele= -44.921471482209
SCF= 13 NormRD= 0.000000013764 Uele= -44.921471416552
SCF= 14 NormRD= 0.000000001797 Uele= -44.921471418797
*******************************************************
Total energy (Hartree) at MD = 8
*******************************************************
Uele. -44.921471418797
Ukin. 93.176964945920
UH0. -2502.218092352021
UH1. 0.108475660882
Una. -125.393056840099
Unl. 25.286641014665
Uxc0. -16.324389680750
Uxc1. -16.324389680750
Ucore. 2357.637675469776
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.050171462377
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= -44.922872321312
SCF= 2 NormRD= 0.001885060347 Uele= -44.922749991396
SCF= 3 NormRD= 0.000977775355 Uele= -44.922745576338
SCF= 4 NormRD= 0.002243170490 Uele= -44.922558010732
SCF= 5 NormRD= 0.000101892712 Uele= -44.922701741058
SCF= 6 NormRD= 0.000197673577 Uele= -44.922711907776
SCF= 7 NormRD= 0.000026886299 Uele= -44.922702938313
SCF= 8 NormRD= 0.000020769553 Uele= -44.922704006523
SCF= 9 NormRD= 0.000003788530 Uele= -44.922703247863
SCF= 10 NormRD= 0.000000912505 Uele= -44.922703090038
SCF= 11 NormRD= 0.000000276586 Uele= -44.922703300801
SCF= 12 NormRD= 0.000000092790 Uele= -44.922703286219
SCF= 13 NormRD= 0.000000011307 Uele= -44.922703271404
SCF= 14 NormRD= 0.000000001236 Uele= -44.922703269758
*******************************************************
Total energy (Hartree) at MD = 9
*******************************************************
Uele. -44.922703269758
Ukin. 93.172354310835
UH0. -2502.203113351050
UH1. 0.108651861143
Una. -125.387931008613
Unl. 25.287533004102
Uxc0. -16.324057902692
Uxc1. -16.324057902692
Ucore. 2357.620254822433
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.050366166534
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= -44.924794890466
SCF= 2 NormRD= 0.004232545925 Uele= -44.924851376105
SCF= 3 NormRD= 0.003237563995 Uele= -44.925197829788
SCF= 4 NormRD= 0.002653042971 Uele= -44.924978156435
SCF= 5 NormRD= 0.000871735443 Uele= -44.925173671953
SCF= 6 NormRD= 0.000329478069 Uele= -44.925177957955
SCF= 7 NormRD= 0.000198837624 Uele= -44.925170120630
SCF= 8 NormRD= 0.000014805210 Uele= -44.925170379194
SCF= 9 NormRD= 0.000022683566 Uele= -44.925169133487
SCF= 10 NormRD= 0.000001269990 Uele= -44.925169603331
SCF= 11 NormRD= 0.000001441431 Uele= -44.925169605094
*******************************************************
Total energy (Hartree) at MD =10
*******************************************************
Uele. -44.925169605094
Ukin. 93.162819441906
UH0. -2514.186198634039
UH1. 0.109001256092
Una. -125.377170207345
Unl. 25.289277370090
Uxc0. -16.323357271478
Uxc1. -16.323357271478
Ucore. 2369.598304850178
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.050680466073
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= -44.926188722581
SCF= 2 NormRD= 0.005622869145 Uele= -44.926610497233
SCF= 3 NormRD= 0.004062596556 Uele= -44.926447917279
SCF= 4 NormRD= 0.003889165313 Uele= -44.926877111349
SCF= 5 NormRD= 0.001521409066 Uele= -44.926643259583
SCF= 6 NormRD= 0.000459478979 Uele= -44.926643570339
SCF= 7 NormRD= 0.000354258459 Uele= -44.926636329814
SCF= 8 NormRD= 0.000027167527 Uele= -44.926644526954
SCF= 9 NormRD= 0.000048524664 Uele= -44.926645166336
SCF= 10 NormRD= 0.000001957372 Uele= -44.926646482691
SCF= 11 NormRD= 0.000002070880 Uele= -44.926646073377
SCF= 12 NormRD= 0.000000080519 Uele= -44.926646182809
SCF= 13 NormRD= 0.000000019770 Uele= -44.926646234242
SCF= 14 NormRD= 0.000000002351 Uele= -44.926646233978
*******************************************************
Total energy (Hartree) at MD =11
*******************************************************
Uele. -44.926646233978
Ukin. 93.156196414750
UH0. -2514.170887881826
UH1. 0.109203484634
Una. -125.369328504666
Unl. 25.290194122300
Uxc0. -16.322837392975
Uxc1. -16.322837392975
Ucore. 2369.579469539505
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.050827611253
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= -44.927515987164
SCF= 2 NormRD= 0.006161650312 Uele= -44.927356754850
SCF= 3 NormRD= 0.004855059393 Uele= -44.927746660401
SCF= 4 NormRD= 0.003372144691 Uele= -44.927405211417
SCF= 5 NormRD= 0.002177013776 Uele= -44.927660993390
SCF= 6 NormRD= 0.000536400600 Uele= -44.927615628674
SCF= 7 NormRD= 0.000361822196 Uele= -44.927636249886
SCF= 8 NormRD= 0.000035394821 Uele= -44.927624067322
SCF= 9 NormRD= 0.000061169518 Uele= -44.927624139395
SCF= 10 NormRD= 0.000002206150 Uele= -44.927623480274
SCF= 11 NormRD= 0.000001674194 Uele= -44.927623584647
SCF= 12 NormRD= 0.000000056937 Uele= -44.927623500242
SCF= 13 NormRD= 0.000000015942 Uele= -44.927623472900
SCF= 14 NormRD= 0.000000002772 Uele= -44.927623475326
*******************************************************
Total energy (Hartree) at MD =12
*******************************************************
Uele. -44.927623475326
Ukin. 93.151323804760
UH0. -2514.151677742243
UH1. 0.109326982160
Una. -125.363370483699
Unl. 25.290711258743
Uxc0. -16.322438266122
Uxc1. -16.322438266122
Ucore. 2369.557660604786
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.050902107737
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= -44.929370813377
SCF= 2 NormRD= 0.006941554055 Uele= -44.928222699563
SCF= 3 NormRD= 0.006407910980 Uele= -44.928490820723
SCF= 4 NormRD= 0.002814491332 Uele= -44.927805507311
SCF= 5 NormRD= 0.001769794997 Uele= -44.928035119665
SCF= 6 NormRD= 0.000431362033 Uele= -44.928002288777
SCF= 7 NormRD= 0.000280520503 Uele= -44.928023943632
SCF= 8 NormRD= 0.000017053321 Uele= -44.928010569863
SCF= 9 NormRD= 0.000027622212 Uele= -44.928009912339
SCF= 10 NormRD= 0.000000656556 Uele= -44.928010125264
SCF= 11 NormRD= 0.000000214172 Uele= -44.928010552240
SCF= 12 NormRD= 0.000000240446 Uele= -44.928010440090
SCF= 13 NormRD= 0.000000008421 Uele= -44.928010422061
SCF= 14 NormRD= 0.000000001584 Uele= -44.928010425224
*******************************************************
Total energy (Hartree) at MD =13
*******************************************************
Uele. -44.928010425224
Ukin. 93.149293738152
UH0. -2514.138613762882
UH1. 0.109415810524
Una. -125.361061376644
Unl. 25.291143774921
Uxc0. -16.322290115542
Uxc1. -16.322290115542
Ucore. 2369.543465681450
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.050936365564
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= -44.934010787465
SCF= 2 NormRD= 0.017478095854 Uele= -44.930601758364
SCF= 3 NormRD= 0.014783652637 Uele= -44.930921695419
SCF= 4 NormRD= 0.007147851343 Uele= -44.929310581231
SCF= 5 NormRD= 0.006853944313 Uele= -44.929713998745
SCF= 6 NormRD= 0.001797979008 Uele= -44.929529809890
SCF= 7 NormRD= 0.000494317839 Uele= -44.929594007773
SCF= 8 NormRD= 0.000144057026 Uele= -44.929580264381
SCF= 9 NormRD= 0.000089505303 Uele= -44.929579913378
SCF= 10 NormRD= 0.000002622889 Uele= -44.929578253498
SCF= 11 NormRD= 0.000002275831 Uele= -44.929579228632
SCF= 12 NormRD= 0.000000568110 Uele= -44.929579204738
SCF= 13 NormRD= 0.000000027482 Uele= -44.929578946689
SCF= 14 NormRD= 0.000000007715 Uele= -44.929578966036
SCF= 15 NormRD= 0.000000001642 Uele= -44.929578970262
*******************************************************
Total energy (Hartree) at MD =14
*******************************************************
Uele. -44.929578970262
Ukin. 93.142115065317
UH0. -2503.943394871800
UH1. 0.109520172985
Una. -125.351278176016
Unl. 25.291278739301
Uxc0. -16.321552435894
Uxc1. -16.321552435894
Ucore. 2359.344487206451
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.050376735550
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) -0.263671875000
***********************************************************
***********************************************************
SCF history at MD=15
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -45.004359294189
SCF= 2 NormRD= 0.408098222371 Uele= -44.931398212963
SCF= 3 NormRD= 0.478376757237 Uele= -44.908125602386
SCF= 4 NormRD= 0.080786707186 Uele= -44.911862689884
SCF= 5 NormRD= 0.053080384098 Uele= -44.909228768932
SCF= 6 NormRD= 0.036370504997 Uele= -44.911640047781
SCF= 7 NormRD= 0.009190691710 Uele= -44.909716637656
SCF= 8 NormRD= 0.025319420821 Uele= -44.906182535269
SCF= 9 NormRD= 0.001509636610 Uele= -44.908009535941
SCF= 10 NormRD= 0.001848746618 Uele= -44.907812016068
SCF= 11 NormRD= 0.000074117318 Uele= -44.907775624043
SCF= 12 NormRD= 0.000144430142 Uele= -44.907785192961
SCF= 13 NormRD= 0.000016417429 Uele= -44.907776075810
SCF= 14 NormRD= 0.000002543573 Uele= -44.907778381398
SCF= 15 NormRD= 0.000000788811 Uele= -44.907779138647
SCF= 16 NormRD= 0.000000275125 Uele= -44.907779405177
SCF= 17 NormRD= 0.000000015649 Uele= -44.907779230398
SCF= 18 NormRD= 0.000000002339 Uele= -44.907779230744
*******************************************************
Total energy (Hartree) at MD =15
*******************************************************
Uele. -44.907779230744
Ukin. 93.294717631314
UH0. -2515.382127433275
UH1. 0.110291728891
Una. -125.545245440903
Unl. 25.300834772890
Uxc0. -16.333059973891
Uxc1. -16.333059973891
Ucore. 2370.862836595413
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.024812093454
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) -0.262451171875
***********************************************************
***********************************************************
SCF history at MD=16
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.927362590819
SCF= 2 NormRD= 0.031307247188 Uele= -44.928208962836
SCF= 3 NormRD= 0.019171285919 Uele= -44.928912152108
SCF= 4 NormRD= 0.020532550660 Uele= -44.929613947206
SCF= 5 NormRD= 0.008297034761 Uele= -44.929074373822
SCF= 6 NormRD= 0.002208788686 Uele= -44.929503561611
SCF= 7 NormRD= 0.001879198946 Uele= -44.929379479212
SCF= 8 NormRD= 0.000147587109 Uele= -44.929426047738
SCF= 9 NormRD= 0.000120571040 Uele= -44.929433692912
SCF= 10 NormRD= 0.000012837620 Uele= -44.929425611402
SCF= 11 NormRD= 0.000002270263 Uele= -44.929425486560
SCF= 12 NormRD= 0.000001442548 Uele= -44.929425619345
SCF= 13 NormRD= 0.000000148865 Uele= -44.929425763482
SCF= 14 NormRD= 0.000000015927 Uele= -44.929425724045
SCF= 15 NormRD= 0.000000002443 Uele= -44.929425714986
*******************************************************
Total energy (Hartree) at MD =16
*******************************************************
Uele. -44.929425714986
Ukin. 93.137928377417
UH0. -2514.139382274943
UH1. 0.109552188541
Una. -125.345136507826
Unl. 25.291175406166
Uxc0. -16.321061269052
Uxc1. -16.321061269052
Ucore. 2369.538404041203
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.049581307546
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) -0.263671875000
***********************************************************
***********************************************************
SCF history at MD=17
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.921699869480
SCF= 2 NormRD= 0.029744365761 Uele= -44.927870618431
SCF= 3 NormRD= 0.033831728139 Uele= -44.926500370392
SCF= 4 NormRD= 0.006101138035 Uele= -44.929398267342
SCF= 5 NormRD= 0.008498616787 Uele= -44.929488416081
SCF= 6 NormRD= 0.002032630963 Uele= -44.929729739373
SCF= 7 NormRD= 0.000756634810 Uele= -44.929704349370
SCF= 8 NormRD= 0.000106227101 Uele= -44.929699260610
SCF= 9 NormRD= 0.000171020732 Uele= -44.929703899803
SCF= 10 NormRD= 0.000003519200 Uele= -44.929706010002
SCF= 11 NormRD= 0.000000711517 Uele= -44.929705359096
SCF= 12 NormRD= 0.000000933961 Uele= -44.929705546716
SCF= 13 NormRD= 0.000000137663 Uele= -44.929705746776
SCF= 14 NormRD= 0.000000010790 Uele= -44.929705690544
SCF= 15 NormRD= 0.000000001168 Uele= -44.929705678416
SCF= 16 NormRD= 0.000000000389 Uele= -44.929705679504
*******************************************************
Total energy (Hartree) at MD =17
*******************************************************
Uele. -44.929705679504
Ukin. 93.139799998263
UH0. -2472.941778832376
UH1. 0.109571822352
Una. -125.348823599226
Unl. 25.291515395157
Uxc0. -16.321458975518
Uxc1. -16.321458975518
Ucore. 2328.341634042687
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.050999124179
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= -44.930624742419
SCF= 2 NormRD= 0.004251758425 Uele= -44.930005882592
SCF= 3 NormRD= 0.003036502145 Uele= -44.929517350092
SCF= 4 NormRD= 0.002835201349 Uele= -44.929565940295
SCF= 5 NormRD= 0.001120874738 Uele= -44.929359903335
SCF= 6 NormRD= 0.000387225892 Uele= -44.929394059969
SCF= 7 NormRD= 0.000358538167 Uele= -44.929378393086
SCF= 8 NormRD= 0.000021501509 Uele= -44.929390012925
SCF= 9 NormRD= 0.000021710188 Uele= -44.929387911044
SCF= 10 NormRD= 0.000002285395 Uele= -44.929388955889
SCF= 11 NormRD= 0.000000488380 Uele= -44.929389048194
SCF= 12 NormRD= 0.000000272552 Uele= -44.929389053253
*******************************************************
Total energy (Hartree) at MD =18
*******************************************************
Uele. -44.929389053253
Ukin. 93.141578698902
UH0. -2452.372237801406
UH1. 0.109586787319
Una. -125.351405776238
Unl. 25.291746849239
Uxc0. -16.321646229004
Uxc1. -16.321646229004
Ucore. 2307.773006222331
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051017477860
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= -44.928412720426
SCF= 2 NormRD= 0.003026407039 Uele= -44.928760975763
SCF= 3 NormRD= 0.002078100629 Uele= -44.929070594569
SCF= 4 NormRD= 0.002252812204 Uele= -44.929014151930
SCF= 5 NormRD= 0.000696123583 Uele= -44.929148263792
SCF= 6 NormRD= 0.000288835854 Uele= -44.929158266814
SCF= 7 NormRD= 0.000195837674 Uele= -44.929152965557
SCF= 8 NormRD= 0.000012383392 Uele= -44.929152292657
SCF= 9 NormRD= 0.000015665246 Uele= -44.929152867880
SCF= 10 NormRD= 0.000001494152 Uele= -44.929152281613
SCF= 11 NormRD= 0.000000491023 Uele= -44.929152237593
SCF= 12 NormRD= 0.000000061777 Uele= -44.929152210904
SCF= 13 NormRD= 0.000000009187 Uele= -44.929152223067
SCF= 14 NormRD= 0.000000001385 Uele= -44.929152222168
*******************************************************
Total energy (Hartree) at MD =19
*******************************************************
Uele. -44.929152222168
Ukin. 93.142566174689
UH0. -2452.377915133009
UH1. 0.109600779024
Una. -125.352850683154
Unl. 25.291921221742
Uxc0. -16.321751676500
Uxc1. -16.321751676500
Ucore. 2307.779159626899
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051021366808
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= -44.928771113477
SCF= 2 NormRD= 0.001284958883 Uele= -44.929095012291
SCF= 3 NormRD= 0.000719896449 Uele= -44.929225860580
SCF= 4 NormRD= 0.001300677768 Uele= -44.929359255075
SCF= 5 NormRD= 0.000354055697 Uele= -44.929332659641
SCF= 6 NormRD= 0.000116079330 Uele= -44.929332956231
SCF= 7 NormRD= 0.000088187641 Uele= -44.929333042804
SCF= 8 NormRD= 0.000009377739 Uele= -44.929334181653
SCF= 9 NormRD= 0.000001167377 Uele= -44.929334736300
SCF= 10 NormRD= 0.000001521299 Uele= -44.929334756994
SCF= 11 NormRD= 0.000000042176 Uele= -44.929334588306
SCF= 12 NormRD= 0.000000021744 Uele= -44.929334611743
SCF= 13 NormRD= 0.000000018476 Uele= -44.929334611240
*******************************************************
Total energy (Hartree) at MD =20
*******************************************************
Uele. -44.929334611240
Ukin. 93.141550658643
UH0. -2442.087221344734
UH1. 0.109599595545
Una. -125.351437812457
Unl. 25.291845078676
Uxc0. -16.321651124772
Uxc1. -16.321651124772
Ucore. 2297.487942707197
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051023366675
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= -44.930271987308
SCF= 2 NormRD= 0.002044417719 Uele= -44.930019671693
SCF= 3 NormRD= 0.001383629305 Uele= -44.929848836159
SCF= 4 NormRD= 0.001329445521 Uele= -44.929832052646
SCF= 5 NormRD= 0.000671139914 Uele= -44.929771422270
SCF= 6 NormRD= 0.000171911125 Uele= -44.929784637053
SCF= 7 NormRD= 0.000152374169 Uele= -44.929776344952
SCF= 8 NormRD= 0.000009418263 Uele= -44.929781075497
SCF= 9 NormRD= 0.000007515837 Uele= -44.929780228684
SCF= 10 NormRD= 0.000001198987 Uele= -44.929780761161
SCF= 11 NormRD= 0.000000115580 Uele= -44.929780785979
SCF= 12 NormRD= 0.000000107283 Uele= -44.929780792784
*******************************************************
Total energy (Hartree) at MD =21
*******************************************************
Uele. -44.929780792784
Ukin. 93.139109938355
UH0. -2452.363639925336
UH1. 0.109603123026
Una. -125.348097871748
Unl. 25.291709043913
Uxc0. -16.321411798856
Uxc1. -16.321411798856
Ucore. 2307.763114580123
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051024709381
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= -44.929548787602
SCF= 2 NormRD= 0.001905033599 Uele= -44.929684941467
SCF= 3 NormRD= 0.000997244018 Uele= -44.929732438000
SCF= 4 NormRD= 0.002064426379 Uele= -44.929815022084
SCF= 5 NormRD= 0.000209436860 Uele= -44.929777160113
SCF= 6 NormRD= 0.000200802320 Uele= -44.929782069309
SCF= 7 NormRD= 0.000029941170 Uele= -44.929778567385
SCF= 8 NormRD= 0.000036597349 Uele= -44.929781899249
SCF= 9 NormRD= 0.000000911365 Uele= -44.929780381949
SCF= 10 NormRD= 0.000002250240 Uele= -44.929780280729
SCF= 11 NormRD= 0.000000072092 Uele= -44.929780303173
SCF= 12 NormRD= 0.000000044568 Uele= -44.929780307636
*******************************************************
Total energy (Hartree) at MD =22
*******************************************************
Uele. -44.929780307636
Ukin. 93.138927965787
UH0. -2442.077963221132
UH1. 0.109610005106
Una. -125.347890053378
Unl. 25.291745899619
Uxc0. -16.321398016230
Uxc1. -16.321398016230
Ucore. 2297.477338169447
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051027267012
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= -44.930934497505
SCF= 2 NormRD= 0.002400516878 Uele= -44.930241650552
SCF= 3 NormRD= 0.001366218336 Uele= -44.929961749172
SCF= 4 NormRD= 0.001982980604 Uele= -44.929734840552
SCF= 5 NormRD= 0.000607425215 Uele= -44.929746716581
SCF= 6 NormRD= 0.000191631599 Uele= -44.929744747938
SCF= 7 NormRD= 0.000112542170 Uele= -44.929746744511
SCF= 8 NormRD= 0.000019676853 Uele= -44.929742297561
SCF= 9 NormRD= 0.000001690194 Uele= -44.929742457126
SCF= 10 NormRD= 0.000003320996 Uele= -44.929742202351
SCF= 11 NormRD= 0.000000096625 Uele= -44.929742572177
SCF= 12 NormRD= 0.000000029159 Uele= -44.929742538428
SCF= 13 NormRD= 0.000000039361 Uele= -44.929742537131
*******************************************************
Total energy (Hartree) at MD =23
*******************************************************
Uele. -44.929742537131
Ukin. 93.138607584789
UH0. -2431.797249072301
UH1. 0.109636293356
Una. -125.347623549356
Unl. 25.291912644647
Uxc0. -16.321381212923
Uxc1. -16.321381212923
Ucore. 2287.196446675056
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051031849655
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) -0.263671875000
***********************************************************
***********************************************************
SCF history at MD=24
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.931752169994
SCF= 2 NormRD= 0.005257178027 Uele= -44.930225747520
SCF= 3 NormRD= 0.004116851065 Uele= -44.930022821816
SCF= 4 NormRD= 0.003163813905 Uele= -44.929281295476
SCF= 5 NormRD= 0.000918331042 Uele= -44.929509529265
SCF= 6 NormRD= 0.000355339271 Uele= -44.929511597487
SCF= 7 NormRD= 0.000241162241 Uele= -44.929511445861
SCF= 8 NormRD= 0.000015769162 Uele= -44.929499014366
SCF= 9 NormRD= 0.000012918131 Uele= -44.929497190255
SCF= 10 NormRD= 0.000001865636 Uele= -44.929497165537
SCF= 11 NormRD= 0.000000205006 Uele= -44.929497756622
SCF= 12 NormRD= 0.000000127727 Uele= -44.929497640999
SCF= 13 NormRD= 0.000000023267 Uele= -44.929497636938
*******************************************************
Total energy (Hartree) at MD =24
*******************************************************
Uele. -44.929497636938
Ukin. 93.139944233851
UH0. -2442.095392473265
UH1. 0.109669261417
Una. -125.349714215779
Unl. 25.292221119658
Uxc0. -16.321533402063
Uxc1. -16.321533402063
Ucore. 2297.495312100124
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051026778121
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) -0.263671875000
***********************************************************
***********************************************************
SCF history at MD=25
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.929629004675
SCF= 2 NormRD= 0.003171891928 Uele= -44.929750743370
SCF= 3 NormRD= 0.002816590769 Uele= -44.929490437942
SCF= 4 NormRD= 0.001418846821 Uele= -44.929691767936
SCF= 5 NormRD= 0.001010019689 Uele= -44.929558554156
SCF= 6 NormRD= 0.000264052807 Uele= -44.929583526403
SCF= 7 NormRD= 0.000262509402 Uele= -44.929571390680
SCF= 8 NormRD= 0.000011306229 Uele= -44.929578274782
SCF= 9 NormRD= 0.000015413846 Uele= -44.929578001147
SCF= 10 NormRD= 0.000000978283 Uele= -44.929578153744
SCF= 11 NormRD= 0.000000077542 Uele= -44.929578050746
SCF= 12 NormRD= 0.000000009532 Uele= -44.929578083156
SCF= 13 NormRD= 0.000000011034 Uele= -44.929578083661
*******************************************************
Total energy (Hartree) at MD =25
*******************************************************
Uele. -44.929578083661
Ukin. 93.139320219465
UH0. -2431.805955858025
UH1. 0.109662266719
Una. -125.348795471744
Unl. 25.292139260715
Uxc0. -16.321466588875
Uxc1. -16.321466588875
Ucore. 2287.205529277844
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051033482774
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) -0.263671875000
***********************************************************
***********************************************************
SCF history at MD=26
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.929534689968
SCF= 2 NormRD= 0.001174909674 Uele= -44.929668019293
SCF= 3 NormRD= 0.000959369862 Uele= -44.929618456325
SCF= 4 NormRD= 0.000764878875 Uele= -44.929754891581
SCF= 5 NormRD= 0.000213677389 Uele= -44.929677247644
SCF= 6 NormRD= 0.000103689623 Uele= -44.929679959571
SCF= 7 NormRD= 0.000071035014 Uele= -44.929682061183
SCF= 8 NormRD= 0.000006739588 Uele= -44.929682667879
SCF= 9 NormRD= 0.000002487754 Uele= -44.929682760674
SCF= 10 NormRD= 0.000000961506 Uele= -44.929682743098
SCF= 11 NormRD= 0.000000042901 Uele= -44.929682593063
SCF= 12 NormRD= 0.000000019645 Uele= -44.929682619005
SCF= 13 NormRD= 0.000000017104 Uele= -44.929682620477
*******************************************************
Total energy (Hartree) at MD =26
*******************************************************
Uele. -44.929682620477
Ukin. 93.138840966197
UH0. -2431.802268752063
UH1. 0.109654312566
Una. -125.348080223930
Unl. 25.292052060511
Uxc0. -16.321415855921
Uxc1. -16.321415855921
Ucore. 2287.201597522991
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051035825570
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) -0.263671875000
***********************************************************
***********************************************************
SCF history at MD=27
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.929468677103
SCF= 2 NormRD= 0.001285907677 Uele= -44.929608713072
SCF= 3 NormRD= 0.000886782092 Uele= -44.929748816250
SCF= 4 NormRD= 0.001156189368 Uele= -44.929690888231
SCF= 5 NormRD= 0.000123082428 Uele= -44.929776621596
SCF= 6 NormRD= 0.000146577469 Uele= -44.929777992670
SCF= 7 NormRD= 0.000046029282 Uele= -44.929775793163
SCF= 8 NormRD= 0.000013827124 Uele= -44.929776145520
SCF= 9 NormRD= 0.000001422835 Uele= -44.929776112932
SCF= 10 NormRD= 0.000001040122 Uele= -44.929776029281
SCF= 11 NormRD= 0.000000025865 Uele= -44.929776060215
SCF= 12 NormRD= 0.000000023431 Uele= -44.929776056722
*******************************************************
Total energy (Hartree) at MD =27
*******************************************************
Uele. -44.929776056722
Ukin. 93.138326070897
UH0. -2431.799687258269
UH1. 0.109652363709
Una. -125.347349488256
Unl. 25.292003081489
Uxc0. -16.321364066801
Uxc1. -16.321364066801
Ucore. 2287.198747328125
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051036035908
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) -0.263671875000
***********************************************************
***********************************************************
SCF history at MD=28
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.929885597861
SCF= 2 NormRD= 0.000716442640 Uele= -44.929799910964
SCF= 3 NormRD= 0.000408257840 Uele= -44.929768505896
SCF= 4 NormRD= 0.000755548983 Uele= -44.929725799653
SCF= 5 NormRD= 0.000164881443 Uele= -44.929741555062
SCF= 6 NormRD= 0.000068932748 Uele= -44.929739464918
SCF= 7 NormRD= 0.000032334268 Uele= -44.929740693649
SCF= 8 NormRD= 0.000009275295 Uele= -44.929739194730
SCF= 9 NormRD= 0.000000407978 Uele= -44.929739409287
SCF= 10 NormRD= 0.000000572824 Uele= -44.929739411201
*******************************************************
Total energy (Hartree) at MD =28
*******************************************************
Uele. -44.929739411201
Ukin. 93.138534722256
UH0. -2431.800852017550
UH1. 0.109653667882
Una. -125.347646728827
Unl. 25.292027272974
Uxc0. -16.321385474373
Uxc1. -16.321385474373
Ucore. 2287.200017724914
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051036307098
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) -0.263671875000
***********************************************************
***********************************************************
SCF history at MD=29
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.929664278786
SCF= 2 NormRD= 0.002684708144 Uele= -44.929665967051
SCF= 3 NormRD= 0.001382820773 Uele= -44.929696697463
SCF= 4 NormRD= 0.002504354324 Uele= -44.929608256416
SCF= 5 NormRD= 0.000125294753 Uele= -44.929697677358
SCF= 6 NormRD= 0.000114517217 Uele= -44.929688864625
SCF= 7 NormRD= 0.000022598927 Uele= -44.929695128478
SCF= 8 NormRD= 0.000029511032 Uele= -44.929691515218
SCF= 9 NormRD= 0.000000365938 Uele= -44.929693188804
SCF= 10 NormRD= 0.000000620548 Uele= -44.929693250988
SCF= 11 NormRD= 0.000000086898 Uele= -44.929693240654
SCF= 12 NormRD= 0.000000016776 Uele= -44.929693233607
*******************************************************
Total energy (Hartree) at MD =29
*******************************************************
Uele. -44.929693233607
Ukin. 93.138726909198
UH0. -2431.802900421142
UH1. 0.109659407823
Una. -125.347948061434
Unl. 25.292079421337
Uxc0. -16.321407073135
Uxc1. -16.321407073135
Ucore. 2287.202161661695
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051035228792
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) -0.263671875000
***********************************************************
***********************************************************
SCF history at MD=30
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.929806817348
SCF= 2 NormRD= 0.000874427594 Uele= -44.929767536279
SCF= 3 NormRD= 0.000662572987 Uele= -44.929682029952
SCF= 4 NormRD= 0.000663280646 Uele= -44.929733889423
SCF= 5 NormRD= 0.000081627320 Uele= -44.929679639905
SCF= 6 NormRD= 0.000127676036 Uele= -44.929682324005
SCF= 7 NormRD= 0.000018082792 Uele= -44.929681726958
SCF= 8 NormRD= 0.000009631772 Uele= -44.929682019976
SCF= 9 NormRD= 0.000001135288 Uele= -44.929682009335
SCF= 10 NormRD= 0.000000549378 Uele= -44.929682009859
*******************************************************
Total energy (Hartree) at MD =30
*******************************************************
Uele. -44.929682009859
Ukin. 93.138770215318
UH0. -2431.803403852131
UH1. 0.109660932141
Una. -125.348019483016
Unl. 25.292092125977
Uxc0. -16.321412459903
Uxc1. -16.321412459903
Ucore. 2287.202689509629
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051035471889
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) -0.263671875000
***********************************************************
***********************************************************
SCF history at MD=31
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.929496783812
SCF= 2 NormRD= 0.000527112417 Uele= -44.929613333066
SCF= 3 NormRD= 0.000269025740 Uele= -44.929654314903
SCF= 4 NormRD= 0.000546505783 Uele= -44.929729571520
SCF= 5 NormRD= 0.000042490788 Uele= -44.929691022715
SCF= 6 NormRD= 0.000053168734 Uele= -44.929693671995
SCF= 7 NormRD= 0.000006243271 Uele= -44.929693795879
SCF= 8 NormRD= 0.000010679596 Uele= -44.929694334648
SCF= 9 NormRD= 0.000000119777 Uele= -44.929694145494
SCF= 10 NormRD= 0.000000188335 Uele= -44.929694071909
SCF= 11 NormRD= 0.000000022087 Uele= -44.929694068844
*******************************************************
Total energy (Hartree) at MD =31
*******************************************************
Uele. -44.929694068844
Ukin. 93.138641685245
UH0. -2431.803706118857
UH1. 0.109664862503
Una. -125.347866727139
Unl. 25.292109086686
Uxc0. -16.321402816763
Uxc1. -16.321402816763
Ucore. 2287.202926502590
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051036342499
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) -0.263671875000
***********************************************************
***********************************************************
SCF history at MD=32
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.929655879175
SCF= 2 NormRD= 0.003969694513 Uele= -44.929746717304
SCF= 3 NormRD= 0.001954327783 Uele= -44.929778003277
SCF= 4 NormRD= 0.001679659832 Uele= -44.929857797260
SCF= 5 NormRD= 0.000268043727 Uele= -44.929809585146
SCF= 6 NormRD= 0.000123697479 Uele= -44.929817629147
SCF= 7 NormRD= 0.000027796983 Uele= -44.929815158839
SCF= 8 NormRD= 0.000020422943 Uele= -44.929817764970
SCF= 9 NormRD= 0.000000655131 Uele= -44.929816468438
SCF= 10 NormRD= 0.000000325123 Uele= -44.929816369033
SCF= 11 NormRD= 0.000000153233 Uele= -44.929816399259
SCF= 12 NormRD= 0.000000012406 Uele= -44.929816404514
*******************************************************
Total energy (Hartree) at MD =32
*******************************************************
Uele. -44.929816404514
Ukin. 93.137510295918
UH0. -2431.803489148407
UH1. 0.109686138786
Una. -125.346415479724
Unl. 25.292170700812
Uxc0. -16.321303368094
Uxc1. -16.321303368094
Ucore. 2287.202114964916
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051029263887
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) -0.263671875000
***********************************************************
***********************************************************
SCF history at MD=33
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.928983281593
SCF= 2 NormRD= 0.002117965665 Uele= -44.929542275506
SCF= 3 NormRD= 0.001276979667 Uele= -44.929682655429
SCF= 4 NormRD= 0.001997548820 Uele= -44.930020335563
SCF= 5 NormRD= 0.000134798858 Uele= -44.929868700381
SCF= 6 NormRD= 0.000236432419 Uele= -44.929873062443
SCF= 7 NormRD= 0.000039595178 Uele= -44.929870727521
SCF= 8 NormRD= 0.000028325013 Uele= -44.929872786468
SCF= 9 NormRD= 0.000001739063 Uele= -44.929872904803
SCF= 10 NormRD= 0.000002050738 Uele= -44.929872909759
*******************************************************
Total energy (Hartree) at MD =33
*******************************************************
Uele. -44.929872909759
Ukin. 93.137500100376
UH0. -2431.800237918148
UH1. 0.109671395847
Una. -125.346317134318
Unl. 25.292069232465
Uxc0. -16.321294882879
Uxc1. -16.321294882879
Ucore. 2287.198868214880
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051035874656
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) -0.263671875000
***********************************************************
***********************************************************
SCF history at MD=34
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.929570704578
SCF= 2 NormRD= 0.000760350646 Uele= -44.929721605617
SCF= 3 NormRD= 0.000460808945 Uele= -44.929758214855
SCF= 4 NormRD= 0.000818045156 Uele= -44.929862810951
SCF= 5 NormRD= 0.000121726945 Uele= -44.929804191391
SCF= 6 NormRD= 0.000067222646 Uele= -44.929810007454
SCF= 7 NormRD= 0.000043786537 Uele= -44.929807678130
SCF= 8 NormRD= 0.000004862734 Uele= -44.929810482404
SCF= 9 NormRD= 0.000000414633 Uele= -44.929810319139
SCF= 10 NormRD= 0.000000822674 Uele= -44.929810229694
SCF= 11 NormRD= 0.000000026234 Uele= -44.929810158237
SCF= 12 NormRD= 0.000000003560 Uele= -44.929810178402
SCF= 13 NormRD= 0.000000006520 Uele= -44.929810177519
*******************************************************
Total energy (Hartree) at MD =34
*******************************************************
Uele. -44.929810177519
Ukin. 93.137752892843
UH0. -2431.802715871052
UH1. 0.109678095288
Una. -125.346706592603
Unl. 25.292132066988
Uxc0. -16.321323563021
Uxc1. -16.321323563021
Ucore. 2287.201471178604
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051035355975
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) -0.263671875000
***********************************************************
***********************************************************
SCF history at MD=35
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.930526566705
SCF= 2 NormRD= 0.003500018354 Uele= -44.929776715532
SCF= 3 NormRD= 0.003137425699 Uele= -44.929791710874
SCF= 4 NormRD= 0.001502965573 Uele= -44.929411382235
SCF= 5 NormRD= 0.001132197979 Uele= -44.929529476993
SCF= 6 NormRD= 0.000244489078 Uele= -44.929494341341
SCF= 7 NormRD= 0.000135911011 Uele= -44.929512695085
SCF= 8 NormRD= 0.000008572664 Uele= -44.929504313951
SCF= 9 NormRD= 0.000002228396 Uele= -44.929502953995
SCF= 10 NormRD= 0.000002190913 Uele= -44.929503173060
SCF= 11 NormRD= 0.000000108720 Uele= -44.929503471873
SCF= 12 NormRD= 0.000000009359 Uele= -44.929503407907
SCF= 13 NormRD= 0.000000012895 Uele= -44.929503404982
*******************************************************
Total energy (Hartree) at MD =35
*******************************************************
Uele. -44.929503404982
Ukin. 93.139934983710
UH0. -2431.806072120100
UH1. 0.109649250759
Una. -125.349564373003
Unl. 25.292111204634
Uxc0. -16.321513228719
Uxc1. -16.321513228719
Ucore. 2287.205946446613
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051021064826
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) -0.263671875000
***********************************************************
***********************************************************
SCF history at MD=36
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.929524562784
SCF= 2 NormRD= 0.000769908021 Uele= -44.929665141364
SCF= 3 NormRD= 0.000420363112 Uele= -44.929712359517
SCF= 4 NormRD= 0.000901476605 Uele= -44.929796654224
SCF= 5 NormRD= 0.000040450816 Uele= -44.929755767969
SCF= 6 NormRD= 0.000047151833 Uele= -44.929760863143
SCF= 7 NormRD= 0.000014346229 Uele= -44.929758226392
SCF= 8 NormRD= 0.000010136260 Uele= -44.929759715560
SCF= 9 NormRD= 0.000000184571 Uele= -44.929759325016
SCF= 10 NormRD= 0.000000518510 Uele= -44.929759271156
SCF= 11 NormRD= 0.000000036873 Uele= -44.929759245965
SCF= 12 NormRD= 0.000000004836 Uele= -44.929759257484
SCF= 13 NormRD= 0.000000004129 Uele= -44.929759261035
*******************************************************
Total energy (Hartree) at MD =36
*******************************************************
Uele. -44.929759261035
Ukin. 93.138169812956
UH0. -2431.803448864498
UH1. 0.109673188968
Una. -125.347256165967
Unl. 25.292131827503
Uxc0. -16.321362295477
Uxc1. -16.321362295477
Ucore. 2287.202417334031
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051037457960
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) -0.263671875000
***********************************************************
***********************************************************
SCF history at MD=37
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.929510394487
SCF= 2 NormRD= 0.001310286584 Uele= -44.929686883505
SCF= 3 NormRD= 0.000676641352 Uele= -44.929756719280
SCF= 4 NormRD= 0.001440469587 Uele= -44.929831544306
SCF= 5 NormRD= 0.000070984520 Uele= -44.929813233398
SCF= 6 NormRD= 0.000083464495 Uele= -44.929815183330
SCF= 7 NormRD= 0.000014743939 Uele= -44.929813032845
SCF= 8 NormRD= 0.000018120673 Uele= -44.929815310662
SCF= 9 NormRD= 0.000000236523 Uele= -44.929814250860
SCF= 10 NormRD= 0.000000281188 Uele= -44.929814150342
SCF= 11 NormRD= 0.000000125584 Uele= -44.929814164806
SCF= 12 NormRD= 0.000000008422 Uele= -44.929814166901
*******************************************************
Total energy (Hartree) at MD =37
*******************************************************
Uele. -44.929814166901
Ukin. 93.137819165410
UH0. -2431.802094216576
UH1. 0.109673880668
Una. -125.346772500826
Unl. 25.292109974567
Uxc0. -16.321328581474
Uxc1. -16.321328581474
Ucore. 2287.200882717752
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051038141953
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) -0.263671875000
***********************************************************
***********************************************************
SCF history at MD=38
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.929702667365
SCF= 2 NormRD= 0.000537616980 Uele= -44.929747359114
SCF= 3 NormRD= 0.000288351760 Uele= -44.929750635504
SCF= 4 NormRD= 0.000630108563 Uele= -44.929821149949
SCF= 5 NormRD= 0.000026443775 Uele= -44.929765060012
SCF= 6 NormRD= 0.000028743886 Uele= -44.929767842851
SCF= 7 NormRD= 0.000007225834 Uele= -44.929767414061
SCF= 8 NormRD= 0.000007475474 Uele= -44.929767892517
SCF= 9 NormRD= 0.000000129414 Uele= -44.929767855782
SCF= 10 NormRD= 0.000000135867 Uele= -44.929767763418
SCF= 11 NormRD= 0.000000015807 Uele= -44.929767763032
*******************************************************
Total energy (Hartree) at MD =38
*******************************************************
Uele. -44.929767763032
Ukin. 93.138115842550
UH0. -2431.803244003245
UH1. 0.109673250700
Una. -125.347180444394
Unl. 25.292128514570
Uxc0. -16.321357096358
Uxc1. -16.321357096358
Ucore. 2287.202183401487
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051037631049
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) -0.263671875000
***********************************************************
***********************************************************
SCF history at MD=39
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.929958195964
SCF= 2 NormRD= 0.001245691555 Uele= -44.929843604300
SCF= 3 NormRD= 0.000792251856 Uele= -44.929865481518
SCF= 4 NormRD= 0.001268987315 Uele= -44.929705606968
SCF= 5 NormRD= 0.000098975575 Uele= -44.929817494009
SCF= 6 NormRD= 0.000161902613 Uele= -44.929817378077
SCF= 7 NormRD= 0.000028617900 Uele= -44.929816472608
SCF= 8 NormRD= 0.000007485326 Uele= -44.929816099650
SCF= 9 NormRD= 0.000001524497 Uele= -44.929815246847
SCF= 10 NormRD= 0.000000628203 Uele= -44.929815325333
SCF= 11 NormRD= 0.000000031843 Uele= -44.929815510912
SCF= 12 NormRD= 0.000000013434 Uele= -44.929815489297
SCF= 13 NormRD= 0.000000011749 Uele= -44.929815487096
*******************************************************
Total energy (Hartree) at MD =39
*******************************************************
Uele. -44.929815487096
Ukin. 93.137831221003
UH0. -2431.801957211356
UH1. 0.109672983033
Una. -125.346781933569
Unl. 25.292104961809
Uxc0. -16.321329554662
Uxc1. -16.321329554662
Ucore. 2287.200750210694
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051038877710
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) -0.263671875000
***********************************************************
***********************************************************
SCF history at MD=40
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.929654864894
SCF= 2 NormRD= 0.002526507139 Uele= -44.929788195184
SCF= 3 NormRD= 0.001373948711 Uele= -44.929765221643
SCF= 4 NormRD= 0.002524799391 Uele= -44.930024242957
SCF= 5 NormRD= 0.000095551479 Uele= -44.929819216346
SCF= 6 NormRD= 0.000148363304 Uele= -44.929822133887
SCF= 7 NormRD= 0.000023000214 Uele= -44.929821584479
SCF= 8 NormRD= 0.000025007852 Uele= -44.929823128094
SCF= 9 NormRD= 0.000000752777 Uele= -44.929823335688
SCF= 10 NormRD= 0.000001717407 Uele= -44.929823211788
SCF= 11 NormRD= 0.000000054850 Uele= -44.929823097323
SCF= 12 NormRD= 0.000000008719 Uele= -44.929823123664
SCF= 13 NormRD= 0.000000014948 Uele= -44.929823126282
*******************************************************
Total energy (Hartree) at MD =40
*******************************************************
Uele. -44.929823126282
Ukin. 93.137722993228
UH0. -2431.802578706364
UH1. 0.109678253022
Una. -125.346661330516
Unl. 25.292131405435
Uxc0. -16.321322031640
Uxc1. -16.321322031640
Ucore. 2287.201313126524
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051038321952
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) -0.263671875000
***********************************************************
***********************************************************
Eigenvalues (Hartree) of SCF KS-eq.
***********************************************************
***********************************************************
Chemical Potential (Hatree) = -0.26367187500000
Number of States = 48.00000000000000
Eigenvalues
Up-spin Down-spin
kloop=0
k1= -0.37500 k2= -0.37500 k3= -0.37500
1 -2.40765935765654 -2.40765935765654
2 -2.40761070598245 -2.40761070598245
3 -1.54512112194041 -1.54512112194041
4 -1.54498317601629 -1.54498317601629
5 -1.53166692410015 -1.53166692410015
6 -1.53128656677746 -1.53128656677746
7 -1.52967556759200 -1.52967556759200
8 -1.52940131696625 -1.52940131696625
9 -0.91788377477661 -0.91788377477661
10 -0.91064814087419 -0.91064814087419
11 -0.90972562674531 -0.90972562674531
12 -0.90244312061805 -0.90244312061805
13 -0.46923889934257 -0.46923889934257
14 -0.46376448566617 -0.46376448566617
15 -0.46236555915177 -0.46236555915177
16 -0.45469392404406 -0.45469392404406
17 -0.42939700774352 -0.42939700774352
18 -0.41493526962955 -0.41493526962955
19 -0.38738772973403 -0.38738772973403
20 -0.38424235308237 -0.38424235308237
21 -0.35230730947035 -0.35230730947035
22 -0.34280409091465 -0.34280409091465
23 -0.32634738139767 -0.32634738139767
24 -0.31367540646863 -0.31367540646863
25 -0.21381022203339 -0.21381022203339
26 -0.19519126531041 -0.19519126531041
27 -0.19184763945424 -0.19184763945424
28 -0.18398170595603 -0.18398170595603
29 -0.18312635423909 -0.18312635423909
30 -0.15973073857604 -0.15973073857604
31 -0.08959547890796 -0.08959547890796
32 -0.06567272260188 -0.06567272260188
33 -0.05738566228559 -0.05738566228559
34 -0.04027283440661 -0.04027283440661
35 0.18419682033546 0.18419682033546
36 0.21479988800079 0.21479988800079
37 0.26248470005756 0.26248470005756
38 0.29521031065873 0.29521031065873
39 0.32005283499383 0.32005283499383
40 0.32931553542880 0.32931553542880
41 0.41367431167863 0.41367431167863
42 0.45466777370936 0.45466777370936
43 2.56651996737916 2.56651996737916
44 2.63895180040181 2.63895180040181
45 2.91148507082294 2.91148507082294
46 3.10188757281540 3.10188757281540
kloop=1
k1= -0.37500 k2= -0.37500 k3= -0.12500
1 -2.40865466167742 -2.40865466167742
2 -2.40861179622620 -2.40861179622620
3 -1.53525846493926 -1.53525846493926
4 -1.53477982674904 -1.53477982674904
5 -1.53394270050261 -1.53394270050261
6 -1.53362122194564 -1.53362122194564
7 -1.53024505888818 -1.53024505888818
8 -1.52969244862361 -1.52969244862361
9 -0.93545961976771 -0.93545961976771
10 -0.92856655436760 -0.92856655436760
11 -0.90059780723557 -0.90059780723557
12 -0.89728924928275 -0.89728924928275
13 -0.49522027937266 -0.49522027937266
14 -0.48400516868572 -0.48400516868572
15 -0.45153212118257 -0.45153212118257
16 -0.44832766920194 -0.44832766920194
17 -0.39932536664780 -0.39932536664780
18 -0.37869867578305 -0.37869867578305
19 -0.36889382039778 -0.36889382039778
20 -0.36885317944332 -0.36885317944332
21 -0.35802108166052 -0.35802108166052
22 -0.34545178944229 -0.34545178944229
23 -0.34197746918649 -0.34197746918649
24 -0.32853528899136 -0.32853528899136
25 -0.22565455327450 -0.22565455327450
26 -0.21133788870712 -0.21133788870712
27 -0.21061146138745 -0.21061146138745
28 -0.20103478176438 -0.20103478176438
29 -0.15781249009211 -0.15781249009211
30 -0.14057301516870 -0.14057301516870
31 -0.07403746174075 -0.07403746174075
32 -0.06364192411450 -0.06364192411450
33 -0.04948274330954 -0.04948274330954
34 -0.04789795756219 -0.04789795756219
35 0.12995896287978 0.12995896287978
36 0.16654393038332 0.16654393038332
37 0.21897988230178 0.21897988230178
38 0.25357063364969 0.25357063364969
39 0.44402744709836 0.44402744709836
40 0.47041456899164 0.47041456899164
41 0.59482989377452 0.59482989377452
42 0.67372872860077 0.67372872860077
43 2.55836623562562 2.55836623562562
44 2.58346873679776 2.58346873679776
45 3.36161339500651 3.36161339500651
46 3.71693007823439 3.71693007823439
kloop=2
k1= -0.37500 k2= -0.37500 k3= 0.12500
1 -2.40865466334468 -2.40865466334468
2 -2.40861178795722 -2.40861178795722
3 -1.53525842604308 -1.53525842604308
4 -1.53478386241158 -1.53478386241158
5 -1.53394126333918 -1.53394126333918
6 -1.53361820387921 -1.53361820387921
7 -1.53024579740185 -1.53024579740185
8 -1.52969244066795 -1.52969244066795
9 -0.93546038612681 -0.93546038612681
10 -0.92856650430515 -0.92856650430515
11 -0.90059630033588 -0.90059630033588
12 -0.89728943369165 -0.89728943369165
13 -0.49522383006936 -0.49522383006936
14 -0.48400411250555 -0.48400411250555
15 -0.45152877145731 -0.45152877145731
16 -0.44832879421408 -0.44832879421408
17 -0.39932792629206 -0.39932792629206
18 -0.37870838375704 -0.37870838375704
19 -0.36893611235435 -0.36893611235435
20 -0.36887809608251 -0.36887809608251
21 -0.35796966573745 -0.35796966573745
22 -0.34543623685442 -0.34543623685442
23 -0.34193692992738 -0.34193692992738
24 -0.32853629096533 -0.32853629096533
25 -0.22565748535624 -0.22565748535624
26 -0.21151250854644 -0.21151250854644
27 -0.21062133878091 -0.21062133878091
28 -0.20088501505899 -0.20088501505899
29 -0.15780812258898 -0.15780812258898
30 -0.14056680311463 -0.14056680311463
31 -0.07405120086717 -0.07405120086717
32 -0.06360534121685 -0.06360534121685
33 -0.04950672324221 -0.04950672324221
34 -0.04789919686458 -0.04789919686458
35 0.12996926621346 0.12996926621346
36 0.16654416378451 0.16654416378451
37 0.21897150846400 0.21897150846400
38 0.25357564125164 0.25357564125164
39 0.44402804573541 0.44402804573541
40 0.47040909419218 0.47040909419218
41 0.59480501114757 0.59480501114757
42 0.67374335304273 0.67374335304273
43 2.55838137307502 2.55838137307502
44 2.58350235255379 2.58350235255379
45 3.36151725695331 3.36151725695331
46 3.71690781428259 3.71690781428259
kloop=3
k1= -0.37500 k2= -0.37500 k3= 0.37500
1 -2.40765934444138 -2.40765934444138
2 -2.40761071264419 -2.40761071264419
3 -1.54512239056697 -1.54512239056697
4 -1.54498233894781 -1.54498233894781
5 -1.53166685351778 -1.53166685351778
6 -1.53128599687373 -1.53128599687373
7 -1.52967596117150 -1.52967596117150
8 -1.52940131452147 -1.52940131452147
9 -0.91788726884702 -0.91788726884702
10 -0.91064832928505 -0.91064832928505
11 -0.90972579409399 -0.90972579409399
12 -0.90243868242990 -0.90243868242990
13 -0.46924468680488 -0.46924468680488
14 -0.46376113949983 -0.46376113949983
15 -0.46237907879033 -0.46237907879033
16 -0.45469152284867 -0.45469152284867
17 -0.42942164070552 -0.42942164070552
18 -0.41488435664529 -0.41488435664529
19 -0.38739260675537 -0.38739260675537
20 -0.38423629660962 -0.38423629660962
21 -0.35232961967238 -0.35232961967238
22 -0.34279223755297 -0.34279223755297
23 -0.32635885976610 -0.32635885976610
24 -0.31365391101954 -0.31365391101954
25 -0.21386157765948 -0.21386157765948
26 -0.19519639842026 -0.19519639842026
27 -0.19188412247971 -0.19188412247971
28 -0.18394491131993 -0.18394491131993
29 -0.18306735128729 -0.18306735128729
30 -0.15974625644244 -0.15974625644244
31 -0.08960539124760 -0.08960539124760
32 -0.06567307819743 -0.06567307819743
33 -0.05739115586909 -0.05739115586909
34 -0.04025891149099 -0.04025891149099
35 0.18419962955681 0.18419962955681
36 0.21480152881194 0.21480152881194
37 0.26248360415090 0.26248360415090
38 0.29520773729369 0.29520773729369
39 0.32004927060163 0.32004927060163
40 0.32932617810953 0.32932617810953
41 0.41364464642748 0.41364464642748
42 0.45468398016671 0.45468398016671
43 2.56655744446521 2.56655744446521
44 2.63898827069815 2.63898827069815
45 2.91147801667595 2.91147801667595
46 3.10178985472361 3.10178985472361
kloop=4
k1= -0.37500 k2= -0.12500 k3= -0.37500
1 -2.40761963221005 -2.40761963221005
2 -2.40754099715995 -2.40754099715995
3 -1.54532209122408 -1.54532209122408
4 -1.54515154807940 -1.54515154807940
5 -1.53132711594400 -1.53132711594400
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45 2.93337390117842 2.93337390117842
46 3.15814215763893 3.15814215763893
kloop=5
k1= -0.37500 k2= -0.12500 k3= -0.12500
1 -2.40871728466331 -2.40871728466331
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45 3.14905785551174 3.14905785551174
46 3.97445423055720 3.97445423055720
kloop=6
k1= -0.37500 k2= -0.12500 k3= 0.12500
1 -2.40871725864391 -2.40871725864391
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45 3.14895029411697 3.14895029411697
46 3.97449359409926 3.97449359409926
kloop=7
k1= -0.37500 k2= -0.12500 k3= 0.37500
1 -2.40761958853672 -2.40761958853672
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44 2.44956850207187 2.44956850207187
45 2.93344536662993 2.93344536662993
46 3.15795076998069 3.15795076998069
kloop=8
k1= -0.37500 k2= 0.12500 k3= -0.37500
1 -2.40761871417683 -2.40761871417683
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43 2.29139343343835 2.29139343343835
44 2.44958044951164 2.44958044951164
45 2.93340412336880 2.93340412336880
46 3.15806544273601 3.15806544273601
kloop=9
k1= -0.37500 k2= 0.12500 k3= -0.12500
1 -2.40871714741395 -2.40871714741395
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43 2.70001004013587 2.70001004013587
44 2.76349463277768 2.76349463277768
45 3.14898282733151 3.14898282733151
46 3.97444935719868 3.97444935719868
kloop=10
k1= -0.37500 k2= 0.12500 k3= 0.12500
1 -2.40871710339362 -2.40871710339362
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44 2.76342128061738 2.76342128061738
45 3.14895722901265 3.14895722901265
46 3.97456963281122 3.97456963281122
kloop=11
k1= -0.37500 k2= 0.12500 k3= 0.37500
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44 2.44956764849570 2.44956764849570
45 2.93340931030207 2.93340931030207
46 3.15804803141086 3.15804803141086
kloop=12
k1= -0.37500 k2= 0.37500 k3= -0.37500
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kloop=13
k1= -0.37500 k2= 0.37500 k3= -0.12500
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kloop=14
k1= -0.37500 k2= 0.37500 k3= 0.12500
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kloop=15
k1= -0.37500 k2= 0.37500 k3= 0.37500
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kloop=16
k1= -0.12500 k2= -0.37500 k3= -0.37500
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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
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kloop=19
k1= -0.12500 k2= -0.37500 k3= 0.37500
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kloop=20
k1= -0.12500 k2= -0.12500 k3= -0.37500
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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
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kloop=23
k1= -0.12500 k2= -0.12500 k3= 0.37500
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kloop=24
k1= -0.12500 k2= 0.12500 k3= -0.37500
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kloop=25
k1= -0.12500 k2= 0.12500 k3= -0.12500
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kloop=26
k1= -0.12500 k2= 0.12500 k3= 0.12500
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kloop=27
k1= -0.12500 k2= 0.12500 k3= 0.37500
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kloop=28
k1= -0.12500 k2= 0.37500 k3= -0.37500
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kloop=29
k1= -0.12500 k2= 0.37500 k3= -0.12500
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12 -0.89851071132391 -0.89851071132391
13 -0.48429731842761 -0.48429731842761
14 -0.46754552326270 -0.46754552326270
15 -0.44946028691554 -0.44946028691554
16 -0.44473960069606 -0.44473960069606
17 -0.42041973039540 -0.42041973039540
18 -0.39744148223256 -0.39744148223256
19 -0.39108645700660 -0.39108645700660
20 -0.37991120531732 -0.37991120531732
21 -0.36833391529899 -0.36833391529899
22 -0.35031876589072 -0.35031876589072
23 -0.32213207587557 -0.32213207587557
24 -0.30936876406075 -0.30936876406075
25 -0.21320952723028 -0.21320952723028
26 -0.20504804668934 -0.20504804668934
27 -0.20087602256161 -0.20087602256161
28 -0.18776692370052 -0.18776692370052
29 -0.17221609249093 -0.17221609249093
30 -0.13119627951700 -0.13119627951700
31 -0.08716666927561 -0.08716666927561
32 -0.07454226941435 -0.07454226941435
33 -0.05686354613515 -0.05686354613515
34 -0.03612370351567 -0.03612370351567
35 0.09071872656289 0.09071872656289
36 0.15189353674393 0.15189353674393
37 0.24925070189426 0.24925070189426
38 0.30976858746971 0.30976858746971
39 0.40097764028515 0.40097764028515
40 0.40967072435734 0.40967072435734
41 0.55212929263557 0.55212929263557
42 0.65068202571691 0.65068202571691
43 2.70007956781867 2.70007956781867
44 2.76340388141237 2.76340388141237
45 3.14903337956476 3.14903337956476
46 3.97447333841605 3.97447333841605
kloop=30
k1= -0.12500 k2= 0.37500 k3= 0.12500
1 -2.40871714793286 -2.40871714793286
2 -2.40858584997940 -2.40858584997940
3 -1.53470867927027 -1.53470867927027
4 -1.53404737896224 -1.53404737896224
5 -1.53385621016822 -1.53385621016822
6 -1.53313993929135 -1.53313993929135
7 -1.53109311381751 -1.53109311381751
8 -1.53022442022497 -1.53022442022497
9 -0.93880067220189 -0.93880067220189
10 -0.92178277120427 -0.92178277120427
11 -0.90354651375299 -0.90354651375299
12 -0.89850913272412 -0.89850913272412
13 -0.48429825028213 -0.48429825028213
14 -0.46754708754097 -0.46754708754097
15 -0.44946697195213 -0.44946697195213
16 -0.44474225937880 -0.44474225937880
17 -0.42040612952602 -0.42040612952602
18 -0.39743046661945 -0.39743046661945
19 -0.39109231146218 -0.39109231146218
20 -0.37991626653168 -0.37991626653168
21 -0.36838074619174 -0.36838074619174
22 -0.35026539652038 -0.35026539652038
23 -0.32212933242439 -0.32212933242439
24 -0.30936305044614 -0.30936305044614
25 -0.21337029804811 -0.21337029804811
26 -0.20485656013396 -0.20485656013396
27 -0.20093343427733 -0.20093343427733
28 -0.18777075421899 -0.18777075421899
29 -0.17219961564495 -0.17219961564495
30 -0.13119846339419 -0.13119846339419
31 -0.08715977893507 -0.08715977893507
32 -0.07452611422943 -0.07452611422943
33 -0.05689383553067 -0.05689383553067
34 -0.03611753292954 -0.03611753292954
35 0.09071975290188 0.09071975290188
36 0.15189559895318 0.15189559895318
37 0.24924686688593 0.24924686688593
38 0.30977180977495 0.30977180977495
39 0.40096972989447 0.40096972989447
40 0.40968056794528 0.40968056794528
41 0.55211790736766 0.55211790736766
42 0.65067559335362 0.65067559335362
43 2.70006973406613 2.70006973406613
44 2.76346156684977 2.76346156684977
45 3.14894902327829 3.14894902327829
46 3.97445054796389 3.97445054796389
kloop=31
k1= -0.12500 k2= 0.37500 k3= 0.37500
1 -2.40761873055513 -2.40761873055513
2 -2.40754187745396 -2.40754187745396
3 -1.54532315093199 -1.54532315093199
4 -1.54515077859887 -1.54515077859887
5 -1.53132743041778 -1.53132743041778
6 -1.53074698387271 -1.53074698387271
7 -1.53026795224308 -1.53026795224308
8 -1.52977318320516 -1.52977318320516
9 -0.92175303836689 -0.92175303836689
10 -0.91703179880222 -0.91703179880222
11 -0.90321511711772 -0.90321511711772
12 -0.89904244581122 -0.89904244581122
13 -0.46670658952539 -0.46670658952539
14 -0.46320490107863 -0.46320490107863
15 -0.45461241190896 -0.45461241190896
16 -0.44791466865714 -0.44791466865714
17 -0.43102477435671 -0.43102477435671
18 -0.40854744238740 -0.40854744238740
19 -0.39316088835986 -0.39316088835986
20 -0.37815130433061 -0.37815130433061
21 -0.36412405886053 -0.36412405886053
22 -0.35402932783795 -0.35402932783795
23 -0.33635121005246 -0.33635121005246
24 -0.31421337259244 -0.31421337259244
25 -0.22596563931370 -0.22596563931370
26 -0.20155144254413 -0.20155144254413
27 -0.19263457325832 -0.19263457325832
28 -0.18491277218467 -0.18491277218467
29 -0.15291246949916 -0.15291246949916
30 -0.14349053422505 -0.14349053422505
31 -0.10409928892154 -0.10409928892154
32 -0.08597008616978 -0.08597008616978
33 -0.04115546924152 -0.04115546924152
34 -0.02750335393636 -0.02750335393636
35 0.16554063478369 0.16554063478369
36 0.21560128661905 0.21560128661905
37 0.29664298546076 0.29664298546076
38 0.33015938168705 0.33015938168705
39 0.35419883976067 0.35419883976067
40 0.36263633991223 0.36263633991223
41 0.45648921034866 0.45648921034866
42 0.48145192192873 0.48145192192873
43 2.29141430827437 2.29141430827437
44 2.44950340046183 2.44950340046183
45 2.93339012006531 2.93339012006531
46 3.15807832083532 3.15807832083532
***********************************************************
***********************************************************
History of geometry optimization
***********************************************************
***********************************************************
MD_iter SD_scaling |Maximum force| Maximum step Utot
(Hartree/Bohr) (Ang) (Hartree)
1 1.25981733 0.22830452 0.10583545 -184.00129256
2 1.25981733 0.05197477 0.03464985 -184.04351835
3 1.25981733 0.02488038 0.01658692 -184.04727260
4 1.25981733 0.01600244 0.01066830 -184.04828175
5 3.14954331 0.01233089 0.02055148 -184.04877027
6 3.14954331 0.00784508 0.01307513 -184.04948763
7 3.14954331 0.00656223 0.01093705 -184.04989617
8 3.14954331 0.00543233 0.00905388 -184.05017146
9 7.87385828 0.00469261 0.01955256 -184.05036617
10 7.87385828 0.00312798 0.01303326 -184.05068047
11 7.87385828 0.00242010 0.01008377 -184.05082761
12 7.87385828 0.00208544 0.00868934 -184.05090211
13 19.68464571 0.00229931 0.02395110 -184.05093637
14 19.68464571 0.01063962 0.10583545 -184.05037674
15 19.68464571 0.05347089 0.09196895 -184.02481209
16 19.68464571 0.01418145 0.01955665 -184.04958131
17 19.68464571 0.00176191 0.00283394 -184.05099912
18 19.68464571 0.00066706 0.00263687 -184.05101748
19 19.68464571 0.00041509 0.00087922 -184.05102137
20 19.68464571 0.00025012 0.00287131 -184.05102337
21 19.68464571 0.00061194 0.00163352 -184.05102471
22 19.68464571 0.00043285 0.00523333 -184.05102727
23 19.68464571 0.00051029 0.01327420 -184.05103185
24 19.68464571 0.00076056 0.00745451 -184.05102678
25 19.68464571 0.00030475 0.00283003 -184.05103348
26 19.68464571 0.00012862 0.00081473 -184.05103583
27 19.68464571 0.00012435 0.00052729 -184.05103604
28 19.68464571 0.00011436 0.00149065 -184.05103631
29 19.68464571 0.00020873 0.00058774 -184.05103523
30 19.68464571 0.00022887 0.00120050 -184.05103547
31 19.68464571 0.00032405 0.01247113 -184.05103634
32 19.68464571 0.00056318 0.00795113 -184.05102926
33 19.68464571 0.00026152 0.00255254 -184.05103587
34 19.68464571 0.00035236 0.01494710 -184.05103536
35 19.68464571 0.00043171 0.01081919 -184.05102106
36 19.68464571 0.00031481 0.00145281 -184.05103746
37 19.68464571 0.00011524 0.00124978 -184.05103814
38 19.68464571 0.00028868 0.00139209 -184.05103763
39 19.68464571 0.00010455 0.00169209 -184.05103888
40 19.68464571 0.00009642 0.00000000 -184.05103832
***********************************************************
***********************************************************
Mulliken populations
***********************************************************
***********************************************************
Total spin moment (muB) 0.000000000
Up spin Down spin Sum Diff
1 Ti 5.531639439 5.531639439 11.063278879 0.000000000
2 Ti 5.531632435 5.531632435 11.063264870 0.000000000
3 O 3.234141419 3.234141419 6.468282838 0.000000000
4 O 3.234217264 3.234217264 6.468434527 0.000000000
5 O 3.234197392 3.234197392 6.468394783 0.000000000
6 O 3.234172052 3.234172052 6.468344103 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 0.993806091 0.993806091 1.987612181 0.000000000
sum over m 0.993806091 0.993806091 1.987612181 0.000000000
s 1 0.152527819 0.152527819 0.305055637 0.000000000
sum over m 0.152527819 0.152527819 0.305055637 0.000000000
sum over m+mul 1.146333909 1.146333909 2.292667818 0.000000000
px 0 0.992114831 0.992114831 1.984229662 0.000000000
py 0 0.992114423 0.992114423 1.984228846 0.000000000
pz 0 0.985168721 0.985168721 1.970337441 0.000000000
sum over m 2.969397975 2.969397975 5.938795950 0.000000000
px 1 0.071995751 0.071995751 0.143991502 0.000000000
py 1 0.071995105 0.071995105 0.143990211 0.000000000
pz 1 0.056966481 0.056966481 0.113932962 0.000000000
sum over m 0.200957337 0.200957337 0.401914675 0.000000000
sum over m+mul 3.170355312 3.170355312 6.340710624 0.000000000
d3z^2-r^2 0 0.205708342 0.205708342 0.411416684 0.000000000
dx^2-y^2 0 0.212682358 0.212682358 0.425364716 0.000000000
dxy 0 0.264116927 0.264116927 0.528233854 0.000000000
dxz 0 0.266221426 0.266221426 0.532442852 0.000000000
dyz 0 0.266221165 0.266221165 0.532442331 0.000000000
sum over m 1.214950218 1.214950218 2.429900436 0.000000000
sum over m+mul 1.214950218 1.214950218 2.429900436 0.000000000
2 Ti Up spin Down spin Sum Diff
multiple
s 0 0.993806013 0.993806013 1.987612025 0.000000000
sum over m 0.993806013 0.993806013 1.987612025 0.000000000
s 1 0.152523186 0.152523186 0.305046372 0.000000000
sum over m 0.152523186 0.152523186 0.305046372 0.000000000
sum over m+mul 1.146329199 1.146329199 2.292658397 0.000000000
px 0 0.992114322 0.992114322 1.984228643 0.000000000
py 0 0.992114803 0.992114803 1.984229606 0.000000000
pz 0 0.985168208 0.985168208 1.970336416 0.000000000
sum over m 2.969397333 2.969397333 5.938794665 0.000000000
px 1 0.071993375 0.071993375 0.143986751 0.000000000
py 1 0.071994548 0.071994548 0.143989095 0.000000000
pz 1 0.056962260 0.056962260 0.113924520 0.000000000
sum over m 0.200950183 0.200950183 0.401900365 0.000000000
sum over m+mul 3.170347515 3.170347515 6.340695031 0.000000000
d3z^2-r^2 0 0.205720537 0.205720537 0.411441073 0.000000000
dx^2-y^2 0 0.212673090 0.212673090 0.425346179 0.000000000
dxy 0 0.264119260 0.264119260 0.528238521 0.000000000
dxz 0 0.266222522 0.266222522 0.532445044 0.000000000
dyz 0 0.266220312 0.266220312 0.532440624 0.000000000
sum over m 1.214955721 1.214955721 2.429911442 0.000000000
sum over m+mul 1.214955721 1.214955721 2.429911442 0.000000000
3 O Up spin Down spin Sum Diff
multiple
s 0 0.910062694 0.910062694 1.820125388 0.000000000
sum over m 0.910062694 0.910062694 1.820125388 0.000000000
s 1 -0.003994944 -0.003994944 -0.007989887 0.000000000
sum over m -0.003994944 -0.003994944 -0.007989887 0.000000000
sum over m+mul 0.906067750 0.906067750 1.812135501 0.000000000
px 0 0.774885361 0.774885361 1.549770721 0.000000000
py 0 0.774878285 0.774878285 1.549756569 0.000000000
pz 0 0.778310023 0.778310023 1.556620047 0.000000000
sum over m 2.328073668 2.328073668 4.656147337 0.000000000
sum over m+mul 2.328073668 2.328073668 4.656147337 0.000000000
4 O Up spin Down spin Sum Diff
multiple
s 0 0.909970383 0.909970383 1.819940766 0.000000000
sum over m 0.909970383 0.909970383 1.819940766 0.000000000
s 1 -0.003994623 -0.003994623 -0.007989246 0.000000000
sum over m -0.003994623 -0.003994623 -0.007989246 0.000000000
sum over m+mul 0.905975760 0.905975760 1.811951520 0.000000000
px 0 0.775035170 0.775035170 1.550070340 0.000000000
py 0 0.775042098 0.775042098 1.550084197 0.000000000
pz 0 0.778164235 0.778164235 1.556328470 0.000000000
sum over m 2.328241503 2.328241503 4.656483007 0.000000000
sum over m+mul 2.328241503 2.328241503 4.656483007 0.000000000
5 O Up spin Down spin Sum Diff
multiple
s 0 0.910000201 0.910000201 1.820000402 0.000000000
sum over m 0.910000201 0.910000201 1.820000402 0.000000000
s 1 -0.003994822 -0.003994822 -0.007989644 0.000000000
sum over m -0.003994822 -0.003994822 -0.007989644 0.000000000
sum over m+mul 0.906005379 0.906005379 1.812010758 0.000000000
px 0 0.774979152 0.774979152 1.549958304 0.000000000
py 0 0.774997817 0.774997817 1.549995634 0.000000000
pz 0 0.778215044 0.778215044 1.556430087 0.000000000
sum over m 2.328192013 2.328192013 4.656384025 0.000000000
sum over m+mul 2.328192013 2.328192013 4.656384025 0.000000000
6 O Up spin Down spin Sum Diff
multiple
s 0 0.910034003 0.910034003 1.820068007 0.000000000
sum over m 0.910034003 0.910034003 1.820068007 0.000000000
s 1 -0.003994681 -0.003994681 -0.007989363 0.000000000
sum over m -0.003994681 -0.003994681 -0.007989363 0.000000000
sum over m+mul 0.906039322 0.906039322 1.812078644 0.000000000
px 0 0.774946273 0.774946273 1.549892545 0.000000000
py 0 0.774928205 0.774928205 1.549856411 0.000000000
pz 0 0.778258252 0.778258252 1.556516504 0.000000000
sum over m 2.328132730 2.328132730 4.656265460 0.000000000
sum over m+mul 2.328132730 2.328132730 4.656265460 0.000000000
***********************************************************
***********************************************************
Dipole moment (Debye)
***********************************************************
***********************************************************
Absolute D 0.68575388
Dx Dy Dz
Total -0.16586861 -0.25364739 0.61514957
Core 256.77523275 268.07136781 183.23585704
Electron -256.94110136 -268.32501520 -182.62070747
Back ground -0.00000000 -0.00000000 -0.00000000
***********************************************************
***********************************************************
xyz-coordinates (Ang) and forces (Hartree/Bohr)
***********************************************************
***********************************************************
<coordinates.forces
6
1 Ti -0.03603 0.01224 0.06050 -0.000095063811 0.000047542422 0.000052373418
2 Ti 2.26156 2.30942 1.53976 -0.000089628455 0.000091816579 0.000031736901
3 O 1.35954 1.40968 0.04974 0.000033554157 -0.000000930344 0.000096415737
4 O -1.42785 -1.37780 0.04987 0.000032353879 0.000032725224 0.000011914544
5 O 3.65726 0.91964 1.52893 -0.000007016679 0.000002925493 0.000021493254
6 O 0.86983 3.70698 1.52905 0.000039038466 -0.000001871792 -0.000001141414
coordinates.forces>
***********************************************************
***********************************************************
Fractional coordinates of the final structure
***********************************************************
***********************************************************
1 Ti 0.99215686148970 0.00266356270723 0.02045116657028
2 Ti 0.49231557760441 0.50273309926731 0.52051983899483
3 O 0.29595563613355 0.30687032632191 0.01681539995270
4 O 0.68917460579549 0.70007052968012 0.01685772613026
5 O 0.79614257605619 0.20019516953918 0.51685977010069
6 O 0.18935083973334 0.80696528237323 0.51689983165080
***********************************************************
***********************************************************
Computational Time (second)
***********************************************************
***********************************************************
Elapsed.Time. 644.672
Min_ID Min_Time Max_ID Max_Time
Total Computational Time = 9 644.625 0 644.672
readfile = 9 4.691 14 4.692
truncation = 0 0.000 0 0.000
MD_pac = 0 0.023 1 0.026
OutData = 6 0.000 0 0.046
DFT = 1 622.533 14 624.156
*** In DFT ***
Set_OLP_Kin = 13 2.229 1 56.815
Set_Nonlocal = 1 100.229 13 154.819
Set_ProExpn_VNA = 15 74.274 1 132.850
Set_Hamiltonian = 0 88.154 13 88.160
Poisson = 13 0.100 4 0.103
Diagonalization = 0 13.146 4 13.153
Mixing_DM = 0 0.396 13 0.396
Force = 0 86.316 5 86.317
Total_Energy = 5 71.069 0 71.074
Set_Aden_Grid = 1 1.245 15 59.797
Set_Orbitals_Grid = 15 0.000 1 12.216
Set_Density_Grid = 8 59.224 3 59.278
RestartFileDFT = 10 0.075 2 6.811
Mulliken_Charge = 7 0.069 10 0.070
FFT(2D)_Density = 13 0.123 0 0.128
Others = 1 0.367 8 14.355
|
