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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 19:47:16 2016
***********************************************************
***********************************************************
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name TiO2_BFGS
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 BFGS # 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= -44.906147296521
SCF= 2 NormRD= 0.046239720341 Uele= -44.918008978563
SCF= 3 NormRD= 0.056411900750 Uele= -44.915727604966
SCF= 4 NormRD= 0.010127820287 Uele= -44.920697996458
SCF= 5 NormRD= 0.012772770436 Uele= -44.921518463611
SCF= 6 NormRD= 0.001432326652 Uele= -44.921635419357
SCF= 7 NormRD= 0.001143038111 Uele= -44.921473945668
SCF= 8 NormRD= 0.000331516198 Uele= -44.921479510116
SCF= 9 NormRD= 0.000158949417 Uele= -44.921493654242
SCF= 10 NormRD= 0.000014312096 Uele= -44.921492910103
SCF= 11 NormRD= 0.000016385829 Uele= -44.921494042033
SCF= 12 NormRD= 0.000000470109 Uele= -44.921492566519
SCF= 13 NormRD= 0.000000091167 Uele= -44.921492880244
SCF= 14 NormRD= 0.000000006679 Uele= -44.921492815592
SCF= 15 NormRD= 0.000000002486 Uele= -44.921492807570
*******************************************************
Total energy (Hartree) at MD =16
*******************************************************
Uele. -44.921492807570
Ukin. 93.204931665552
UH0. -2514.862085278723
UH1. 0.109846219654
Una. -125.432079577673
Unl. 25.295249882323
Uxc0. -16.326365115834
Uxc1. -16.326365115834
Ucore. 2370.295943583332
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.040923737204
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= -44.946852508150
SCF= 2 NormRD= 0.059390859873 Uele= -44.933527362567
SCF= 3 NormRD= 0.073332795976 Uele= -44.936536144639
SCF= 4 NormRD= 0.007475133488 Uele= -44.930470924821
SCF= 5 NormRD= 0.011806588431 Uele= -44.929955743699
SCF= 6 NormRD= 0.001482041990 Uele= -44.929530696609
SCF= 7 NormRD= 0.000667628668 Uele= -44.929655678525
SCF= 8 NormRD= 0.000052148125 Uele= -44.929615227207
SCF= 9 NormRD= 0.000113869381 Uele= -44.929611403115
SCF= 10 NormRD= 0.000008294934 Uele= -44.929616658922
SCF= 11 NormRD= 0.000003419480 Uele= -44.929620422831
SCF= 12 NormRD= 0.000001871667 Uele= -44.929620177469
SCF= 13 NormRD= 0.000000100660 Uele= -44.929619437500
SCF= 14 NormRD= 0.000000017601 Uele= -44.929619522868
SCF= 15 NormRD= 0.000000004045 Uele= -44.929619524534
*******************************************************
Total energy (Hartree) at MD =17
*******************************************************
Uele. -44.929619524534
Ukin. 93.140944366325
UH0. -2472.955192573448
UH1. 0.109594701150
Una. -125.350517114356
Unl. 25.291687107274
Uxc0. -16.321550884085
Uxc1. -16.321550884085
Ucore. 2328.355768845227
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.050816435999
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=18
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.909280315865
SCF= 2 NormRD= 0.065848719679 Uele= -44.924686988346
SCF= 3 NormRD= 0.080946859316 Uele= -44.921516726925
SCF= 4 NormRD= 0.007985452796 Uele= -44.928092522185
SCF= 5 NormRD= 0.013366366215 Uele= -44.929280179430
SCF= 6 NormRD= 0.001789943527 Uele= -44.929846830212
SCF= 7 NormRD= 0.000465547527 Uele= -44.929673349417
SCF= 8 NormRD= 0.000076819483 Uele= -44.929580701172
SCF= 9 NormRD= 0.000111323649 Uele= -44.929597500578
SCF= 10 NormRD= 0.000005164244 Uele= -44.929597056357
SCF= 11 NormRD= 0.000005518216 Uele= -44.929598739588
SCF= 12 NormRD= 0.000001479878 Uele= -44.929598468061
SCF= 13 NormRD= 0.000000094617 Uele= -44.929598024995
SCF= 14 NormRD= 0.000000014529 Uele= -44.929598101382
SCF= 15 NormRD= 0.000000002413 Uele= -44.929598088613
SCF= 16 NormRD= 0.000000000912 Uele= -44.929598087205
*******************************************************
Total energy (Hartree) at MD =18
*******************************************************
Uele. -44.929598087205
Ukin. 93.141160727971
UH0. -2472.960478963255
UH1. 0.109601892769
Una. -125.350927006670
Unl. 25.291778669860
Uxc0. -16.321596094959
Uxc1. -16.321596094959
Ucore. 2328.361106097711
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.050950771532
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= -44.932135842144
SCF= 2 NormRD= 0.006582810024 Uele= -44.930321862187
SCF= 3 NormRD= 0.007828950529 Uele= -44.930496312091
SCF= 4 NormRD= 0.000979124241 Uele= -44.929638913786
SCF= 5 NormRD= 0.001674031607 Uele= -44.929673488727
SCF= 6 NormRD= 0.000266259758 Uele= -44.929628226934
SCF= 7 NormRD= 0.000152169898 Uele= -44.929643456424
SCF= 8 NormRD= 0.000011034393 Uele= -44.929631452034
SCF= 9 NormRD= 0.000019839042 Uele= -44.929630787929
SCF= 10 NormRD= 0.000000966674 Uele= -44.929631076252
SCF= 11 NormRD= 0.000000651731 Uele= -44.929631535935
SCF= 12 NormRD= 0.000000164367 Uele= -44.929631524468
SCF= 13 NormRD= 0.000000008062 Uele= -44.929631434470
SCF= 14 NormRD= 0.000000001264 Uele= -44.929631437328
*******************************************************
Total energy (Hartree) at MD =19
*******************************************************
Uele. -44.929631437328
Ukin. 93.140291092643
UH0. -2462.661495035426
UH1. 0.109606815387
Una. -125.349796209827
Unl. 25.291814007378
Uxc0. -16.321525822037
Uxc1. -16.321525822037
Ucore. 2318.061624665948
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051006307971
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= -44.929777563482
SCF= 2 NormRD= 0.000983447532 Uele= -44.929680625524
SCF= 3 NormRD= 0.000558846971 Uele= -44.929618892589
SCF= 4 NormRD= 0.001049809928 Uele= -44.929622882396
SCF= 5 NormRD= 0.000221752565 Uele= -44.929590072784
SCF= 6 NormRD= 0.000097269851 Uele= -44.929589830711
SCF= 7 NormRD= 0.000074942831 Uele= -44.929590720313
SCF= 8 NormRD= 0.000007425719 Uele= -44.929590693164
SCF= 9 NormRD= 0.000001801235 Uele= -44.929590567996
SCF= 10 NormRD= 0.000001038874 Uele= -44.929590593184
SCF= 11 NormRD= 0.000000051924 Uele= -44.929590601918
*******************************************************
Total energy (Hartree) at MD =20
*******************************************************
Uele. -44.929590601918
Ukin. 93.140335271617
UH0. -2472.950790129455
UH1. 0.109610416980
Una. -125.349871839783
Unl. 25.291851247210
Uxc0. -16.321533168611
Uxc1. -16.321533168611
Ucore. 2328.350919660975
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051011709676
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= -44.929076180883
SCF= 2 NormRD= 0.001164565909 Uele= -44.929274314792
SCF= 3 NormRD= 0.000858084363 Uele= -44.929315455247
SCF= 4 NormRD= 0.000654677571 Uele= -44.929425845962
SCF= 5 NormRD= 0.000328043681 Uele= -44.929386673189
SCF= 6 NormRD= 0.000082942016 Uele= -44.929393367263
SCF= 7 NormRD= 0.000067658273 Uele= -44.929383359450
SCF= 8 NormRD= 0.000003850895 Uele= -44.929390007279
SCF= 9 NormRD= 0.000004775010 Uele= -44.929389883445
SCF= 10 NormRD= 0.000000317268 Uele= -44.929389987228
SCF= 11 NormRD= 0.000000017862 Uele= -44.929389900691
SCF= 12 NormRD= 0.000000026409 Uele= -44.929389914207
SCF= 13 NormRD= 0.000000004504 Uele= -44.929389913952
*******************************************************
Total energy (Hartree) at MD =21
*******************************************************
Uele. -44.929389913952
Ukin. 93.140842475872
UH0. -2462.663410871701
UH1. 0.109623468980
Una. -125.350626983155
Unl. 25.291988774984
Uxc0. -16.321591474860
Uxc1. -16.321591474860
Ucore. 2318.063743959427
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051022125312
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= -44.929220993175
SCF= 2 NormRD= 0.000458430578 Uele= -44.929345374533
SCF= 3 NormRD= 0.000319213394 Uele= -44.929384198211
SCF= 4 NormRD= 0.000319617570 Uele= -44.929445557080
SCF= 5 NormRD= 0.000183340192 Uele= -44.929423612147
SCF= 6 NormRD= 0.000035592224 Uele= -44.929427858535
SCF= 7 NormRD= 0.000039607781 Uele= -44.929423808562
SCF= 8 NormRD= 0.000001938747 Uele= -44.929427298108
SCF= 9 NormRD= 0.000001636845 Uele= -44.929427341687
SCF= 10 NormRD= 0.000000265499 Uele= -44.929427411084
SCF= 11 NormRD= 0.000000014338 Uele= -44.929427335885
SCF= 12 NormRD= 0.000000009059 Uele= -44.929427344935
*******************************************************
Total energy (Hartree) at MD =22
*******************************************************
Uele. -44.929427344935
Ukin. 93.140635965684
UH0. -2442.089011119005
UH1. 0.109623234185
Una. -125.350337926583
Unl. 25.291970624829
Uxc0. -16.321571320182
Uxc1. -16.321571320182
Ucore. 2297.489238433954
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051023427301
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= -44.929328082185
SCF= 2 NormRD= 0.000705898431 Uele= -44.929447190335
SCF= 3 NormRD= 0.000372319039 Uele= -44.929502799087
SCF= 4 NormRD= 0.000748611360 Uele= -44.929535557332
SCF= 5 NormRD= 0.000196845136 Uele= -44.929541548668
SCF= 6 NormRD= 0.000059633175 Uele= -44.929540830722
SCF= 7 NormRD= 0.000046293816 Uele= -44.929540699907
SCF= 8 NormRD= 0.000005321999 Uele= -44.929540964386
SCF= 9 NormRD= 0.000001390586 Uele= -44.929541269199
SCF= 10 NormRD= 0.000000598603 Uele= -44.929541222830
SCF= 11 NormRD= 0.000000014078 Uele= -44.929541174976
SCF= 12 NormRD= 0.000000021229 Uele= -44.929541179336
*******************************************************
Total energy (Hartree) at MD =23
*******************************************************
Uele. -44.929541179336
Ukin. 93.139968277702
UH0. -2431.799808435275
UH1. 0.109623381102
Una. -125.349408085983
Unl. 25.291921693153
Uxc0. -16.321506111185
Uxc1. -16.321506111185
Ucore. 2287.199690288116
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051025103554
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD=24
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.929650574602
SCF= 2 NormRD= 0.000530611864 Uele= -44.929648375770
SCF= 3 NormRD= 0.000373691410 Uele= -44.929671978936
SCF= 4 NormRD= 0.000383990842 Uele= -44.929648680386
SCF= 5 NormRD= 0.000219475634 Uele= -44.929672238429
SCF= 6 NormRD= 0.000052053901 Uele= -44.929666902449
SCF= 7 NormRD= 0.000049516121 Uele= -44.929669866325
SCF= 8 NormRD= 0.000002947061 Uele= -44.929667710535
SCF= 9 NormRD= 0.000003091334 Uele= -44.929667924207
SCF= 10 NormRD= 0.000000344642 Uele= -44.929667776113
SCF= 11 NormRD= 0.000000033237 Uele= -44.929667798809
SCF= 12 NormRD= 0.000000038104 Uele= -44.929667793742
*******************************************************
Total energy (Hartree) at MD =24
*******************************************************
Uele. -44.929667793742
Ukin. 93.139232629873
UH0. -2431.796941296330
UH1. 0.109624117167
Una. -125.348390906145
Unl. 25.291873465628
Uxc0. -16.321434809854
Uxc1. -16.321434809854
Ucore. 2287.196444551453
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051027058063
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD=25
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.930057621039
SCF= 2 NormRD= 0.000454493366 Uele= -44.929887434328
SCF= 3 NormRD= 0.000384941990 Uele= -44.929860411744
SCF= 4 NormRD= 0.000283763018 Uele= -44.929766081480
SCF= 5 NormRD= 0.000083801093 Uele= -44.929799578130
SCF= 6 NormRD= 0.000062367655 Uele= -44.929803400325
SCF= 7 NormRD= 0.000010577885 Uele= -44.929798882914
SCF= 8 NormRD= 0.000007548202 Uele= -44.929798557786
SCF= 9 NormRD= 0.000000677968 Uele= -44.929798401736
SCF= 10 NormRD= 0.000000664909 Uele= -44.929798494068
SCF= 11 NormRD= 0.000000027914 Uele= -44.929798566028
SCF= 12 NormRD= 0.000000029115 Uele= -44.929798547781
SCF= 13 NormRD= 0.000000003597 Uele= -44.929798544965
*******************************************************
Total energy (Hartree) at MD =25
*******************************************************
Uele. -44.929798544965
Ukin. 93.138490719955
UH0. -2431.794473632619
UH1. 0.109626742914
Una. -125.347384190420
Unl. 25.291839067120
Uxc0. -16.321364245369
Uxc1. -16.321364245369
Ucore. 2287.193600521149
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051029262638
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= -44.930688246017
SCF= 2 NormRD= 0.000901266181 Uele= -44.930185423786
SCF= 3 NormRD= 0.000614312660 Uele= -44.930037367940
SCF= 4 NormRD= 0.000828636932 Uele= -44.929769832752
SCF= 5 NormRD= 0.000136221803 Uele= -44.929872652273
SCF= 6 NormRD= 0.000122474852 Uele= -44.929869893366
SCF= 7 NormRD= 0.000026054352 Uele= -44.929866564069
SCF= 8 NormRD= 0.000011671669 Uele= -44.929865788499
SCF= 9 NormRD= 0.000001745648 Uele= -44.929865434181
SCF= 10 NormRD= 0.000000967803 Uele= -44.929865394492
SCF= 11 NormRD= 0.000000066388 Uele= -44.929865712570
SCF= 12 NormRD= 0.000000082358 Uele= -44.929865672485
SCF= 13 NormRD= 0.000000004283 Uele= -44.929865667432
*******************************************************
Total energy (Hartree) at MD =26
*******************************************************
Uele. -44.929865667432
Ukin. 93.138040122328
UH0. -2431.794301612678
UH1. 0.109634474252
Una. -125.346815545885
Unl. 25.291858011801
Uxc0. -16.321325366986
Uxc1. -16.321325366986
Ucore. 2287.193203911737
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051031372415
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= -44.930081559694
SCF= 2 NormRD= 0.000605776137 Uele= -44.929880801631
SCF= 3 NormRD= 0.000386780988 Uele= -44.929831074446
SCF= 4 NormRD= 0.000608484049 Uele= -44.929701585656
SCF= 5 NormRD= 0.000095114938 Uele= -44.929765300322
SCF= 6 NormRD= 0.000074843473 Uele= -44.929764924238
SCF= 7 NormRD= 0.000039221905 Uele= -44.929761377478
SCF= 8 NormRD= 0.000004642201 Uele= -44.929760568620
SCF= 9 NormRD= 0.000001236202 Uele= -44.929760623084
SCF= 10 NormRD= 0.000000737768 Uele= -44.929760660959
SCF= 11 NormRD= 0.000000037706 Uele= -44.929760805848
SCF= 12 NormRD= 0.000000031073 Uele= -44.929760781929
SCF= 13 NormRD= 0.000000007841 Uele= -44.929760779732
*******************************************************
Total energy (Hartree) at MD =27
*******************************************************
Uele. -44.929760779732
Ukin. 93.138634251888
UH0. -2431.797524245369
UH1. 0.109637743342
Una. -125.347662939979
Unl. 25.291922959392
Uxc0. -16.321386054507
Uxc1. -16.321386054507
Ucore. 2287.196732023603
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051032316136
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= -44.929595825230
SCF= 2 NormRD= 0.000453244566 Uele= -44.929603053244
SCF= 3 NormRD= 0.000269333783 Uele= -44.929586848596
SCF= 4 NormRD= 0.000481967659 Uele= -44.929622278954
SCF= 5 NormRD= 0.000111612126 Uele= -44.929592773416
SCF= 6 NormRD= 0.000049916224 Uele= -44.929591095938
SCF= 7 NormRD= 0.000032226882 Uele= -44.929592764862
SCF= 8 NormRD= 0.000002348555 Uele= -44.929592604674
SCF= 9 NormRD= 0.000001511109 Uele= -44.929592736459
SCF= 10 NormRD= 0.000000293513 Uele= -44.929592786292
SCF= 11 NormRD= 0.000000029284 Uele= -44.929592748984
SCF= 12 NormRD= 0.000000031340 Uele= -44.929592754018
*******************************************************
Total energy (Hartree) at MD =28
*******************************************************
Uele. -44.929592754018
Ukin. 93.139535808457
UH0. -2431.803332539945
UH1. 0.109647143383
Una. -125.348977114910
Unl. 25.292049836346
Uxc0. -16.321480776443
Uxc1. -16.321480776443
Ucore. 2287.203005014275
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051033405280
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= -44.929496054021
SCF= 2 NormRD= 0.000318853925 Uele= -44.929557245914
SCF= 3 NormRD= 0.000242721859 Uele= -44.929560599760
SCF= 4 NormRD= 0.000214316501 Uele= -44.929602750278
SCF= 5 NormRD= 0.000132312745 Uele= -44.929580885937
SCF= 6 NormRD= 0.000031849384 Uele= -44.929584363573
SCF= 7 NormRD= 0.000027167209 Uele= -44.929582417319
SCF= 8 NormRD= 0.000001699686 Uele= -44.929584208185
SCF= 9 NormRD= 0.000002168199 Uele= -44.929584295032
SCF= 10 NormRD= 0.000000153800 Uele= -44.929584335603
SCF= 11 NormRD= 0.000000017398 Uele= -44.929584288980
SCF= 12 NormRD= 0.000000021750 Uele= -44.929584295293
*******************************************************
Total energy (Hartree) at MD =29
*******************************************************
Uele. -44.929584295293
Ukin. 93.139556464767
UH0. -2431.803827835546
UH1. 0.109649088773
Una. -125.349016589594
Unl. 25.292063817669
Uxc0. -16.321484079565
Uxc1. -16.321484079565
Ucore. 2287.203509512832
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051033700229
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= -44.929294261617
SCF= 2 NormRD= 0.000676272334 Uele= -44.929500436865
SCF= 3 NormRD= 0.000413991089 Uele= -44.929568110753
SCF= 4 NormRD= 0.000601129755 Uele= -44.929673327193
SCF= 5 NormRD= 0.000242160577 Uele= -44.929632428276
SCF= 6 NormRD= 0.000054892857 Uele= -44.929637763044
SCF= 7 NormRD= 0.000058769748 Uele= -44.929634154913
SCF= 8 NormRD= 0.000003718650 Uele= -44.929638047834
SCF= 9 NormRD= 0.000001806404 Uele= -44.929638284982
SCF= 10 NormRD= 0.000000584166 Uele= -44.929638358166
SCF= 11 NormRD= 0.000000027114 Uele= -44.929638223650
SCF= 12 NormRD= 0.000000044726 Uele= -44.929638239975
SCF= 13 NormRD= 0.000000003780 Uele= -44.929638240973
*******************************************************
Total energy (Hartree) at MD =30
*******************************************************
Uele. -44.929638240973
Ukin. 93.139143827204
UH0. -2431.803223939794
UH1. 0.109654630962
Una. -125.348471014719
Unl. 25.292069652526
Uxc0. -16.321447425545
Uxc1. -16.321447425545
Ucore. 2287.202687004250
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051034690660
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= -44.929884051688
SCF= 2 NormRD= 0.000371767366 Uele= -44.929787603675
SCF= 3 NormRD= 0.000209403991 Uele= -44.929759132325
SCF= 4 NormRD= 0.000412811323 Uele= -44.929701026671
SCF= 5 NormRD= 0.000070739547 Uele= -44.929727296719
SCF= 6 NormRD= 0.000046585995 Uele= -44.929728607675
SCF= 7 NormRD= 0.000022493641 Uele= -44.929726693634
SCF= 8 NormRD= 0.000002229179 Uele= -44.929726421264
SCF= 9 NormRD= 0.000001105014 Uele= -44.929726091679
SCF= 10 NormRD= 0.000000229637 Uele= -44.929726094095
*******************************************************
Total energy (Hartree) at MD =31
*******************************************************
Uele. -44.929726094095
Ukin. 93.138577568531
UH0. -2431.801282021400
UH1. 0.109656882685
Una. -125.347693908586
Unl. 25.292044138206
Uxc0. -16.321393968006
Uxc1. -16.321393968006
Ucore. 2287.200449270204
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051036006372
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= -44.929848592842
SCF= 2 NormRD= 0.000573358436 Uele= -44.929806229630
SCF= 3 NormRD= 0.000314718988 Uele= -44.929807188903
SCF= 4 NormRD= 0.000682221471 Uele= -44.929739502219
SCF= 5 NormRD= 0.000039209734 Uele= -44.929792271916
SCF= 6 NormRD= 0.000071890739 Uele= -44.929792282781
SCF= 7 NormRD= 0.000008774285 Uele= -44.929790714269
SCF= 8 NormRD= 0.000009622546 Uele= -44.929790462361
SCF= 9 NormRD= 0.000000507682 Uele= -44.929790389553
SCF= 10 NormRD= 0.000000553142 Uele= -44.929790397385
*******************************************************
Total energy (Hartree) at MD =32
*******************************************************
Uele. -44.929790397385
Ukin. 93.138189645931
UH0. -2431.799900236013
UH1. 0.109658163467
Una. -125.347163346734
Unl. 25.292025771153
Uxc0. -16.321357045555
Uxc1. -16.321357045555
Ucore. 2287.198867758812
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051036334494
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= -44.929731070919
SCF= 2 NormRD= 0.000418152991 Uele= -44.929758763749
SCF= 3 NormRD= 0.000273106342 Uele= -44.929746088900
SCF= 4 NormRD= 0.000419846294 Uele= -44.929794149730
SCF= 5 NormRD= 0.000066918861 Uele= -44.929757520744
SCF= 6 NormRD= 0.000063595474 Uele= -44.929757092205
SCF= 7 NormRD= 0.000021401941 Uele= -44.929758880120
SCF= 8 NormRD= 0.000004110544 Uele= -44.929759099247
SCF= 9 NormRD= 0.000000913218 Uele= -44.929759093327
*******************************************************
Total energy (Hartree) at MD =33
*******************************************************
Uele. -44.929759093327
Ukin. 93.138394025205
UH0. -2431.800644658997
UH1. 0.109657651603
Una. -125.347443824973
Unl. 25.292036288335
Uxc0. -16.321376773440
Uxc1. -16.321376773440
Ucore. 2287.199717631202
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051036434505
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= -44.929863489678
SCF= 2 NormRD= 0.000332839744 Uele= -44.929804787986
SCF= 3 NormRD= 0.000189698492 Uele= -44.929770240307
SCF= 4 NormRD= 0.000362174963 Uele= -44.929766640364
SCF= 5 NormRD= 0.000077798227 Uele= -44.929753772039
SCF= 6 NormRD= 0.000042609530 Uele= -44.929752685770
SCF= 7 NormRD= 0.000023199840 Uele= -44.929753580782
SCF= 8 NormRD= 0.000001722127 Uele= -44.929753299068
SCF= 9 NormRD= 0.000000852704 Uele= -44.929753156577
SCF= 10 NormRD= 0.000000224310 Uele= -44.929753214138
SCF= 11 NormRD= 0.000000016536 Uele= -44.929753232144
SCF= 12 NormRD= 0.000000021018 Uele= -44.929753232121
*******************************************************
Total energy (Hartree) at MD =34
*******************************************************
Uele. -44.929753232121
Ukin. 93.138429067686
UH0. -2431.801102787019
UH1. 0.109659182235
Una. -125.347502430641
Unl. 25.292048678985
Uxc0. -16.321381311517
Uxc1. -16.321381311517
Ucore. 2287.200194330814
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051036580975
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= -44.929739122414
SCF= 2 NormRD= 0.000303626130 Uele= -44.929740572489
SCF= 3 NormRD= 0.000153151945 Uele= -44.929740181181
SCF= 4 NormRD= 0.000356637230 Uele= -44.929743352564
SCF= 5 NormRD= 0.000038770510 Uele= -44.929740616698
SCF= 6 NormRD= 0.000040515917 Uele= -44.929740686485
SCF= 7 NormRD= 0.000011710891 Uele= -44.929740728533
SCF= 8 NormRD= 0.000002487510 Uele= -44.929740743420
SCF= 9 NormRD= 0.000000544522 Uele= -44.929740747992
*******************************************************
Total energy (Hartree) at MD =35
*******************************************************
Uele. -44.929740747992
Ukin. 93.138512023685
UH0. -2431.802104847520
UH1. 0.109662437287
Una. -125.347639835292
Unl. 25.292076214043
Uxc0. -16.321391636636
Uxc1. -16.321391636636
Ucore. 2287.201240702086
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051036578984
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= -44.929766477124
SCF= 2 NormRD= 0.000131057209 Uele= -44.929749784137
SCF= 3 NormRD= 0.000067964711 Uele= -44.929741829712
SCF= 4 NormRD= 0.000177200283 Uele= -44.929738023260
SCF= 5 NormRD= 0.000018754012 Uele= -44.929736779874
SCF= 6 NormRD= 0.000017012319 Uele= -44.929736576814
SCF= 7 NormRD= 0.000005179924 Uele= -44.929736768205
SCF= 8 NormRD= 0.000001354134 Uele= -44.929736668032
SCF= 9 NormRD= 0.000000067546 Uele= -44.929736630766
SCF= 10 NormRD= 0.000000105767 Uele= -44.929736653501
SCF= 11 NormRD= 0.000000005660 Uele= -44.929736645670
*******************************************************
Total energy (Hartree) at MD =36
*******************************************************
Uele. -44.929736645670
Ukin. 93.138533273106
UH0. -2431.802156020673
UH1. 0.109662197075
Una. -125.347667793537
Unl. 25.292076176614
Uxc0. -16.321393510015
Uxc1. -16.321393510015
Ucore. 2287.201302644074
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051036543372
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 -2.40763884404936 -2.40763884404936
2 -2.40758325983837 -2.40758325983837
3 -1.54509617856498 -1.54509617856498
4 -1.54497008078512 -1.54497008078512
5 -1.53165067856509 -1.53165067856509
6 -1.53126505821182 -1.53126505821182
7 -1.52965484441608 -1.52965484441608
8 -1.52938346989991 -1.52938346989991
9 -0.91788212924517 -0.91788212924517
10 -0.91071730926633 -0.91071730926633
11 -0.90967877817289 -0.90967877817289
12 -0.90244046990082 -0.90244046990082
13 -0.46925190587532 -0.46925190587532
14 -0.46378266119026 -0.46378266119026
15 -0.46234274005959 -0.46234274005959
16 -0.45468852270324 -0.45468852270324
17 -0.42940901498455 -0.42940901498455
18 -0.41493867594843 -0.41493867594843
19 -0.38739040233097 -0.38739040233097
20 -0.38423881505008 -0.38423881505008
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41 0.41364408448629 0.41364408448629
42 0.45471630956239 0.45471630956239
43 2.56634961155599 2.56634961155599
44 2.63882518571633 2.63882518571633
45 2.91146778411564 2.91146778411564
46 3.10198919312818 3.10198919312818
kloop=1
k1= -0.37500 k2= -0.37500 k3= -0.12500
1 -2.40863374515006 -2.40863374515006
2 -2.40858505486132 -2.40858505486132
3 -1.53524528683034 -1.53524528683034
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38 0.25356951364573 0.25356951364573
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40 0.47038515274281 0.47038515274281
41 0.59488135328284 0.59488135328284
42 0.67373036998705 0.67373036998705
43 2.55830982116447 2.55830982116447
44 2.58352506542403 2.58352506542403
45 3.36154030440887 3.36154030440887
46 3.71694742976372 3.71694742976372
kloop=2
k1= -0.37500 k2= -0.37500 k3= 0.12500
1 -2.40863379144227 -2.40863379144227
2 -2.40858499178981 -2.40858499178981
3 -1.53524523391535 -1.53524523391535
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37 0.21895900792748 0.21895900792748
38 0.25357797995016 0.25357797995016
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40 0.47040409711098 0.47040409711098
41 0.59479618227357 0.59479618227357
42 0.67377153931168 0.67377153931168
43 2.55833402603694 2.55833402603694
44 2.58352831951274 2.58352831951274
45 3.36162022345897 3.36162022345897
46 3.71682926105261 3.71682926105261
kloop=3
k1= -0.37500 k2= -0.37500 k3= 0.37500
1 -2.40763889462192 -2.40763889462192
2 -2.40758320004825 -2.40758320004825
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4 -1.54496799704384 -1.54496799704384
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36 0.21479560024158 0.21479560024158
37 0.26251721219845 0.26251721219845
38 0.29520520552734 0.29520520552734
39 0.32006978132685 0.32006978132685
40 0.32931441438992 0.32931441438992
41 0.41357031597918 0.41357031597918
42 0.45474417257936 0.45474417257936
43 2.56643447323922 2.56643447323922
44 2.63888763032189 2.63888763032189
45 2.91153498051049 2.91153498051049
46 3.10183912184711 3.10183912184711
kloop=4
k1= -0.37500 k2= -0.12500 k3= -0.37500
1 -2.40759840092355 -2.40759840092355
2 -2.40751431694671 -2.40751431694671
3 -1.54529795390396 -1.54529795390396
4 -1.54513761367640 -1.54513761367640
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36 0.21558974443569 0.21558974443569
37 0.29665451451604 0.29665451451604
38 0.33014473405135 0.33014473405135
39 0.35421786791491 0.35421786791491
40 0.36259463204355 0.36259463204355
41 0.45649989009136 0.45649989009136
42 0.48149646016681 0.48149646016681
43 2.29131787988935 2.29131787988935
44 2.44934218302768 2.44934218302768
45 2.93333432314530 2.93333432314530
46 3.15826803671872 3.15826803671872
kloop=5
k1= -0.37500 k2= -0.12500 k3= -0.12500
1 -2.40869443847798 -2.40869443847798
2 -2.40856094830984 -2.40856094830984
3 -1.53469493140660 -1.53469493140660
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5 -1.53384112387346 -1.53384112387346
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34 -0.03608912741506 -0.03608912741506
35 0.09070158176931 0.09070158176931
36 0.15188255804427 0.15188255804427
37 0.24925860139255 0.24925860139255
38 0.30977565799302 0.30977565799302
39 0.40094919189849 0.40094919189849
40 0.40966434836568 0.40966434836568
41 0.55214214379371 0.55214214379371
42 0.65067875487721 0.65067875487721
43 2.70004211220218 2.70004211220218
44 2.76343835654165 2.76343835654165
45 3.14892173149354 3.14892173149354
46 3.97450766191967 3.97450766191967
kloop=6
k1= -0.37500 k2= -0.12500 k3= 0.12500
1 -2.40869437586676 -2.40869437586676
2 -2.40856096864417 -2.40856096864417
3 -1.53468860005114 -1.53468860005114
4 -1.53402488219565 -1.53402488219565
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37 0.24926405436462 0.24926405436462
38 0.30976145589219 0.30976145589219
39 0.40095287479293 0.40095287479293
40 0.40964825922689 0.40964825922689
41 0.55214525502341 0.55214525502341
42 0.65069619599970 0.65069619599970
43 2.69996795886341 2.69996795886341
44 2.76347491617750 2.76347491617750
45 3.14902679893949 3.14902679893949
46 3.97444125982133 3.97444125982133
kloop=7
k1= -0.37500 k2= -0.12500 k3= 0.37500
1 -2.40759833808391 -2.40759833808391
2 -2.40751435913488 -2.40751435913488
3 -1.54529812082341 -1.54529812082341
4 -1.54513771851044 -1.54513771851044
5 -1.53131167739003 -1.53131167739003
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36 0.21560311715698 0.21560311715698
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38 0.33013091279243 0.33013091279243
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40 0.36268722794783 0.36268722794783
41 0.45652466535747 0.45652466535747
42 0.48145549395469 0.48145549395469
43 2.29120754315241 2.29120754315241
44 2.44949697537494 2.44949697537494
45 2.93359164329096 2.93359164329096
46 3.15801152709351 3.15801152709351
kloop=8
k1= -0.37500 k2= 0.12500 k3= -0.37500
1 -2.40759421910665 -2.40759421910665
2 -2.40751849341129 -2.40751849341129
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44 2.44931540189611 2.44931540189611
45 2.93329261823842 2.93329261823842
46 3.15830352192581 3.15830352192581
kloop=9
k1= -0.37500 k2= 0.12500 k3= -0.12500
1 -2.40869374914378 -2.40869374914378
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45 3.14892910686594 3.14892910686594
46 3.97457413227698 3.97457413227698
kloop=10
k1= -0.37500 k2= 0.12500 k3= 0.12500
1 -2.40869370781345 -2.40869370781345
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46 3.97443653684338 3.97443653684338
kloop=11
k1= -0.37500 k2= 0.12500 k3= 0.37500
1 -2.40759417145120 -2.40759417145120
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44 2.44953464661882 2.44953464661882
45 2.93357924287441 2.93357924287441
46 3.15789651341733 3.15789651341733
kloop=12
k1= -0.37500 k2= 0.37500 k3= -0.37500
1 -2.40763435862184 -2.40763435862184
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45 2.91145955757397 2.91145955757397
46 3.10200141988097 3.10200141988097
kloop=13
k1= -0.37500 k2= 0.37500 k3= -0.12500
1 -2.40863140475006 -2.40863140475006
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43 2.55832612074388 2.55832612074388
44 2.58347015377899 2.58347015377899
45 3.36149954440078 3.36149954440078
46 3.71702797907080 3.71702797907080
kloop=14
k1= -0.37500 k2= 0.37500 k3= 0.12500
1 -2.40863150684347 -2.40863150684347
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44 2.58351469676842 2.58351469676842
45 3.36154851237335 3.36154851237335
46 3.71685083151311 3.71685083151311
kloop=15
k1= -0.37500 k2= 0.37500 k3= 0.37500
1 -2.40763446566497 -2.40763446566497
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45 2.91154957239935 2.91154957239935
46 3.10173036534238 3.10173036534238
kloop=16
k1= -0.12500 k2= -0.37500 k3= -0.37500
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45 2.93317780233041 2.93317780233041
46 3.15811654488554 3.15811654488554
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
1 -2.40759842276300 -2.40759842276300
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kloop=20
k1= -0.12500 k2= -0.12500 k3= -0.37500
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45 2.50789581756627 2.50789581756627
46 3.04393214773757 3.04393214773757
kloop=21
k1= -0.12500 k2= -0.12500 k3= -0.12500
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45 2.84377840041336 2.84377840041336
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kloop=22
k1= -0.12500 k2= -0.12500 k3= 0.12500
1 -2.40875584121873 -2.40875584121873
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45 2.84375915949295 2.84375915949295
46 4.95080606540165 4.95080606540165
kloop=23
k1= -0.12500 k2= -0.12500 k3= 0.37500
1 -2.40760472555390 -2.40760472555390
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46 3.04382959783382 3.04382959783382
kloop=24
k1= -0.12500 k2= 0.12500 k3= -0.37500
1 -2.40760222044579 -2.40760222044579
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kloop=25
k1= -0.12500 k2= 0.12500 k3= -0.12500
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27 -0.20765966497128 -0.20765966497128
28 -0.19850193831535 -0.19850193831535
29 -0.19583836514592 -0.19583836514592
30 -0.10905650345240 -0.10905650345240
31 -0.09057884167786 -0.09057884167786
32 -0.06335329695386 -0.06335329695386
33 -0.04943235023356 -0.04943235023356
34 -0.01428332850441 -0.01428332850441
35 0.04452485545549 0.04452485545549
36 0.20396126789748 0.20396126789748
37 0.21422789874564 0.21422789874564
38 0.38440932214602 0.38440932214602
39 0.40481769822422 0.40481769822422
40 0.46727890084196 0.46727890084196
41 0.49506424763251 0.49506424763251
42 0.74668192965354 0.74668192965354
43 2.34672110167369 2.34672110167369
44 2.64010802584729 2.64010802584729
45 2.84380715131139 2.84380715131139
46 4.95099084158486 4.95099084158486
kloop=26
k1= -0.12500 k2= 0.12500 k3= 0.12500
1 -2.40875538217715 -2.40875538217715
2 -2.40845798292134 -2.40845798292134
3 -1.53502789914611 -1.53502789914611
4 -1.53461876178771 -1.53461876178771
5 -1.53395530257405 -1.53395530257405
6 -1.53336318939968 -1.53336318939968
7 -1.53024278171752 -1.53024278171752
8 -1.52969700462252 -1.52969700462252
9 -0.95096504321693 -0.95096504321693
10 -0.91657444120984 -0.91657444120984
11 -0.89814006069869 -0.89814006069869
12 -0.89423279517354 -0.89423279517354
13 -0.49598561950519 -0.49598561950519
14 -0.48218644994768 -0.48218644994768
15 -0.45935450354366 -0.45935450354366
16 -0.44088250049240 -0.44088250049240
17 -0.43914077270547 -0.43914077270547
18 -0.38893847169980 -0.38893847169980
19 -0.37577051953138 -0.37577051953138
20 -0.37173832956946 -0.37173832956946
21 -0.34936499148514 -0.34936499148514
22 -0.32074072719206 -0.32074072719206
23 -0.31962888174081 -0.31962888174081
24 -0.29666477760604 -0.29666477760604
25 -0.22270454889539 -0.22270454889539
26 -0.21719663187858 -0.21719663187858
27 -0.20733007857434 -0.20733007857434
28 -0.19880501871985 -0.19880501871985
29 -0.19581387560081 -0.19581387560081
30 -0.10908254558665 -0.10908254558665
31 -0.09056114624132 -0.09056114624132
32 -0.06333569737274 -0.06333569737274
33 -0.04943763196811 -0.04943763196811
34 -0.01427881588331 -0.01427881588331
35 0.04453560915292 0.04453560915292
36 0.20396277719084 0.20396277719084
37 0.21423297228805 0.21423297228805
38 0.38438152380026 0.38438152380026
39 0.40479868909626 0.40479868909626
40 0.46728989092712 0.46728989092712
41 0.49508176619001 0.49508176619001
42 0.74669068083025 0.74669068083025
43 2.34674944871524 2.34674944871524
44 2.64015983992018 2.64015983992018
45 2.84379394362041 2.84379394362041
46 4.95082455208262 4.95082455208262
kloop=27
k1= -0.12500 k2= 0.12500 k3= 0.37500
1 -2.40760220103783 -2.40760220103783
2 -2.40746975647295 -2.40746975647295
3 -1.54526465830947 -1.54526465830947
4 -1.54494883921566 -1.54494883921566
5 -1.53170985847363 -1.53170985847363
6 -1.53138079015043 -1.53138079015043
7 -1.52992822291956 -1.52992822291956
8 -1.52971403719310 -1.52971403719310
9 -0.92200478449593 -0.92200478449593
10 -0.91040670034144 -0.91040670034144
11 -0.90849202213938 -0.90849202213938
12 -0.90057457350622 -0.90057457350622
13 -0.46169097483774 -0.46169097483774
14 -0.45790633400079 -0.45790633400079
15 -0.45257997638739 -0.45257997638739
16 -0.44626504567579 -0.44626504567579
17 -0.42442820270308 -0.42442820270308
18 -0.41359629272795 -0.41359629272795
19 -0.40167306745282 -0.40167306745282
20 -0.37995115006640 -0.37995115006640
21 -0.37368480924650 -0.37368480924650
22 -0.35063607489822 -0.35063607489822
23 -0.34550444608412 -0.34550444608412
24 -0.32681283454062 -0.32681283454062
25 -0.21045565466667 -0.21045565466667
26 -0.20095025529670 -0.20095025529670
27 -0.18564585494675 -0.18564585494675
28 -0.16591213463801 -0.16591213463801
29 -0.16056068078219 -0.16056068078219
30 -0.13495734446156 -0.13495734446156
31 -0.09579937743460 -0.09579937743460
32 -0.07269310368683 -0.07269310368683
33 -0.06156361840304 -0.06156361840304
34 -0.03960550785095 -0.03960550785095
35 0.14178485492276 0.14178485492276
36 0.25717015524700 0.25717015524700
37 0.29557425123335 0.29557425123335
38 0.32884927798952 0.32884927798952
39 0.40030061738920 0.40030061738920
40 0.42705934290347 0.42705934290347
41 0.43482167738036 0.43482167738036
42 0.46950305897234 0.46950305897234
43 2.20684646901818 2.20684646901818
44 2.23366549944772 2.23366549944772
45 2.50791720275795 2.50791720275795
46 3.04376063167777 3.04376063167777
kloop=28
k1= -0.12500 k2= 0.37500 k3= -0.37500
1 -2.40759421740480 -2.40759421740480
2 -2.40751855801932 -2.40751855801932
3 -1.54530937347307 -1.54530937347307
4 -1.54512573188026 -1.54512573188026
5 -1.53130703451977 -1.53130703451977
6 -1.53073818276642 -1.53073818276642
7 -1.53024291222548 -1.53024291222548
8 -1.52975136432516 -1.52975136432516
9 -0.92176072178535 -0.92176072178535
10 -0.91702946342699 -0.91702946342699
11 -0.90321754773514 -0.90321754773514
12 -0.89905375525370 -0.89905375525370
13 -0.46670914673826 -0.46670914673826
14 -0.46320748889631 -0.46320748889631
15 -0.45460352497237 -0.45460352497237
16 -0.44788760743813 -0.44788760743813
17 -0.43103468197379 -0.43103468197379
18 -0.40856393098477 -0.40856393098477
19 -0.39318797426676 -0.39318797426676
20 -0.37819188355124 -0.37819188355124
21 -0.36411786340086 -0.36411786340086
22 -0.35402465714002 -0.35402465714002
23 -0.33635225246556 -0.33635225246556
24 -0.31425081199281 -0.31425081199281
25 -0.22590452191661 -0.22590452191661
26 -0.20155032224530 -0.20155032224530
27 -0.19260009558289 -0.19260009558289
28 -0.18486886094561 -0.18486886094561
29 -0.15292377224602 -0.15292377224602
30 -0.14347145489907 -0.14347145489907
31 -0.10408668224776 -0.10408668224776
32 -0.08592671565109 -0.08592671565109
33 -0.04114628320605 -0.04114628320605
34 -0.02750086563369 -0.02750086563369
35 0.16553237610024 0.16553237610024
36 0.21560581241584 0.21560581241584
37 0.29662317960175 0.29662317960175
38 0.33013073050005 0.33013073050005
39 0.35414454200751 0.35414454200751
40 0.36271188822252 0.36271188822252
41 0.45654971372976 0.45654971372976
42 0.48139779459200 0.48139779459200
43 2.29135084961609 2.29135084961609
44 2.44941120508182 2.44941120508182
45 2.93300429386044 2.93300429386044
46 3.15823857174840 3.15823857174840
kloop=29
k1= -0.12500 k2= 0.37500 k3= -0.12500
1 -2.40869373713654 -2.40869373713654
2 -2.40856162448488 -2.40856162448488
3 -1.53468337940717 -1.53468337940717
4 -1.53402945538669 -1.53402945538669
5 -1.53383750780371 -1.53383750780371
6 -1.53312874758512 -1.53312874758512
7 -1.53106890002083 -1.53106890002083
8 -1.53020452524202 -1.53020452524202
9 -0.93880423574002 -0.93880423574002
10 -0.92179251635908 -0.92179251635908
11 -0.90355539856118 -0.90355539856118
12 -0.89850920253744 -0.89850920253744
13 -0.48428853669860 -0.48428853669860
14 -0.46756432585443 -0.46756432585443
15 -0.44946659779838 -0.44946659779838
16 -0.44477235626380 -0.44477235626380
17 -0.42042728245777 -0.42042728245777
18 -0.39741336753474 -0.39741336753474
19 -0.39107315627632 -0.39107315627632
20 -0.37995498014825 -0.37995498014825
21 -0.36834671332514 -0.36834671332514
22 -0.35029631371107 -0.35029631371107
23 -0.32215958654657 -0.32215958654657
24 -0.30938986114693 -0.30938986114693
25 -0.21324907928423 -0.21324907928423
26 -0.20505224944815 -0.20505224944815
27 -0.20074647578007 -0.20074647578007
28 -0.18767440175752 -0.18767440175752
29 -0.17221285900208 -0.17221285900208
30 -0.13121197287973 -0.13121197287973
31 -0.08714816660321 -0.08714816660321
32 -0.07453981457098 -0.07453981457098
33 -0.05682625648522 -0.05682625648522
34 -0.03609169431460 -0.03609169431460
35 0.09069934493245 0.09069934493245
36 0.15188882460661 0.15188882460661
37 0.24923069429470 0.24923069429470
38 0.30975481518173 0.30975481518173
39 0.40097972025731 0.40097972025731
40 0.40965150034873 0.40965150034873
41 0.55215690413830 0.55215690413830
42 0.65070571899445 0.65070571899445
43 2.69989490811324 2.69989490811324
44 2.76336293424434 2.76336293424434
45 3.14913267546634 3.14913267546634
46 3.97457883188665 3.97457883188665
kloop=30
k1= -0.12500 k2= 0.37500 k3= 0.12500
1 -2.40869377230389 -2.40869377230389
2 -2.40856158372870 -2.40856158372870
3 -1.53468533089570 -1.53468533089570
4 -1.53403707767795 -1.53403707767795
5 -1.53382911886364 -1.53382911886364
6 -1.53312692269554 -1.53312692269554
7 -1.53106872298538 -1.53106872298538
8 -1.53020570818918 -1.53020570818918
9 -0.93880458346399 -0.93880458346399
10 -0.92179058648832 -0.92179058648832
11 -0.90355596605127 -0.90355596605127
12 -0.89850986280810 -0.89850986280810
13 -0.48429188802326 -0.48429188802326
14 -0.46755910903030 -0.46755910903030
15 -0.44945199565748 -0.44945199565748
16 -0.44476971876111 -0.44476971876111
17 -0.42041889063371 -0.42041889063371
18 -0.39748207237381 -0.39748207237381
19 -0.39113984485467 -0.39113984485467
20 -0.37988890280447 -0.37988890280447
21 -0.36832156436875 -0.36832156436875
22 -0.35026685561608 -0.35026685561608
23 -0.32215693649451 -0.32215693649451
24 -0.30936732638229 -0.30936732638229
25 -0.21337376722120 -0.21337376722120
26 -0.20482720518884 -0.20482720518884
27 -0.20101599966087 -0.20101599966087
28 -0.18761163940523 -0.18761163940523
29 -0.17216319969390 -0.17216319969390
30 -0.13119271586400 -0.13119271586400
31 -0.08719556515923 -0.08719556515923
32 -0.07447077486457 -0.07447077486457
33 -0.05685422903711 -0.05685422903711
34 -0.03609323781740 -0.03609323781740
35 0.09071185428082 0.09071185428082
36 0.15189280763509 0.15189280763509
37 0.24923785679646 0.24923785679646
38 0.30974845034576 0.30974845034576
39 0.40094248781481 0.40094248781481
40 0.40969281326359 0.40969281326359
41 0.55213578837334 0.55213578837334
42 0.65071739471427 0.65071739471427
43 2.69980275548037 2.69980275548037
44 2.76364276933559 2.76364276933559
45 3.14901678479979 3.14901678479979
46 3.97443555542333 3.97443555542333
kloop=31
k1= -0.12500 k2= 0.37500 k3= 0.37500
1 -2.40759426097493 -2.40759426097493
2 -2.40751852238738 -2.40751852238738
3 -1.54531141073731 -1.54531141073731
4 -1.54512415128051 -1.54512415128051
5 -1.53130618335715 -1.53130618335715
6 -1.53073775507211 -1.53073775507211
7 -1.53024331768234 -1.53024331768234
8 -1.52975197949139 -1.52975197949139
9 -0.92176161243507 -0.92176161243507
10 -0.91702899562324 -0.91702899562324
11 -0.90321785198045 -0.90321785198045
12 -0.89905293539278 -0.89905293539278
13 -0.46673196909290 -0.46673196909290
14 -0.46320551673253 -0.46320551673253
15 -0.45456951360154 -0.45456951360154
16 -0.44790620065064 -0.44790620065064
17 -0.43105021087271 -0.43105021087271
18 -0.40854008636875 -0.40854008636875
19 -0.39316630194911 -0.39316630194911
20 -0.37816246950129 -0.37816246950129
21 -0.36416865443934 -0.36416865443934
22 -0.35402201016158 -0.35402201016158
23 -0.33637883423544 -0.33637883423544
24 -0.31420586957455 -0.31420586957455
25 -0.22598600765608 -0.22598600765608
26 -0.20151070947451 -0.20151070947451
27 -0.19258707046610 -0.19258707046610
28 -0.18491089976338 -0.18491089976338
29 -0.15288148182991 -0.15288148182991
30 -0.14345816881878 -0.14345816881878
31 -0.10407891606656 -0.10407891606656
32 -0.08595774343033 -0.08595774343033
33 -0.04113276606892 -0.04113276606892
34 -0.02750554035265 -0.02750554035265
35 0.16553199306999 0.16553199306999
36 0.21560205741544 0.21560205741544
37 0.29665568260919 0.29665568260919
38 0.33018368611446 0.33018368611446
39 0.35422225324302 0.35422225324302
40 0.36263495681226 0.36263495681226
41 0.45626192068784 0.45626192068784
42 0.48162996453479 0.48162996453479
43 2.29143344415325 2.29143344415325
44 2.44958600708864 2.44958600708864
45 2.93326942826682 2.93326942826682
46 3.15778864181633 3.15778864181633
***********************************************************
***********************************************************
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 0.02829558 -184.02481209
16 19.68464571 0.03341225 0.04733736 -184.04092374
17 19.68464571 0.00520070 0.00618120 -184.05081644
18 19.68464571 0.00362658 0.00565370 -184.05095077
19 19.68464571 0.00103518 0.00090241 -184.05100631
20 19.68464571 0.00076156 0.00270016 -184.05101171
21 19.68464571 0.00044286 0.00041680 -184.05102213
22 19.68464571 0.00044593 0.00110603 -184.05102343
23 19.68464571 0.00059695 0.00137034 -184.05102510
24 19.68464571 0.00053912 0.00206596 -184.05102706
25 19.68464571 0.00034251 0.00346865 -184.05102926
26 19.68464571 0.00041076 0.00050207 -184.05103137
27 19.68464571 0.00024127 0.00095232 -184.05103232
28 19.68464571 0.00025070 0.00047175 -184.05103341
29 19.68464571 0.00025331 0.00215342 -184.05103370
30 19.68464571 0.00030371 0.00147903 -184.05103469
31 19.68464571 0.00019768 0.00115503 -184.05103601
32 19.68464571 0.00015756 0.00076824 -184.05103633
33 19.68464571 0.00010486 0.00028868 -184.05103643
34 19.68464571 0.00011121 0.00054630 -184.05103658
35 19.68464571 0.00011229 0.00011823 -184.05103658
36 19.68464571 0.00007672 0.00000000 -184.05103654
***********************************************************
***********************************************************
Mulliken populations
***********************************************************
***********************************************************
Total spin moment (muB) 0.000000000
Up spin Down spin Sum Diff
1 Ti 5.531651166 5.531651166 11.063302331 0.000000000
2 Ti 5.531666233 5.531666233 11.063332466 0.000000000
3 O 3.234114905 3.234114905 6.468229810 0.000000000
4 O 3.234233409 3.234233409 6.468466818 0.000000000
5 O 3.234082750 3.234082750 6.468165501 0.000000000
6 O 3.234251537 3.234251537 6.468503074 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 0.993805829 0.993805829 1.987611658 0.000000000
sum over m 0.993805829 0.993805829 1.987611658 0.000000000
s 1 0.152513770 0.152513770 0.305027540 0.000000000
sum over m 0.152513770 0.152513770 0.305027540 0.000000000
sum over m+mul 1.146319599 1.146319599 2.292639198 0.000000000
px 0 0.992114517 0.992114517 1.984229034 0.000000000
py 0 0.992114332 0.992114332 1.984228663 0.000000000
pz 0 0.985168780 0.985168780 1.970337560 0.000000000
sum over m 2.969397629 2.969397629 5.938795258 0.000000000
px 1 0.071996241 0.071996241 0.143992482 0.000000000
py 1 0.071991652 0.071991652 0.143983304 0.000000000
pz 1 0.056957270 0.056957270 0.113914540 0.000000000
sum over m 0.200945163 0.200945163 0.401890325 0.000000000
sum over m+mul 3.170342791 3.170342791 6.340685583 0.000000000
d3z^2-r^2 0 0.205759169 0.205759169 0.411518338 0.000000000
dx^2-y^2 0 0.212698443 0.212698443 0.425396886 0.000000000
dxy 0 0.264097796 0.264097796 0.528195592 0.000000000
dxz 0 0.266208107 0.266208107 0.532416213 0.000000000
dyz 0 0.266225260 0.266225260 0.532450521 0.000000000
sum over m 1.214988775 1.214988775 2.429977550 0.000000000
sum over m+mul 1.214988775 1.214988775 2.429977550 0.000000000
2 Ti Up spin Down spin Sum Diff
multiple
s 0 0.993806671 0.993806671 1.987613341 0.000000000
sum over m 0.993806671 0.993806671 1.987613341 0.000000000
s 1 0.152500328 0.152500328 0.305000656 0.000000000
sum over m 0.152500328 0.152500328 0.305000656 0.000000000
sum over m+mul 1.146306999 1.146306999 2.292613997 0.000000000
px 0 0.992114940 0.992114940 1.984229881 0.000000000
py 0 0.992114705 0.992114705 1.984229409 0.000000000
pz 0 0.985168316 0.985168316 1.970336632 0.000000000
sum over m 2.969397961 2.969397961 5.938795922 0.000000000
px 1 0.071992781 0.071992781 0.143985563 0.000000000
py 1 0.071988687 0.071988687 0.143977375 0.000000000
pz 1 0.056959702 0.056959702 0.113919405 0.000000000
sum over m 0.200941171 0.200941171 0.401882342 0.000000000
sum over m+mul 3.170339132 3.170339132 6.340678264 0.000000000
d3z^2-r^2 0 0.205740113 0.205740113 0.411480227 0.000000000
dx^2-y^2 0 0.212746152 0.212746152 0.425492303 0.000000000
dxy 0 0.264101675 0.264101675 0.528203351 0.000000000
dxz 0 0.266207458 0.266207458 0.532414916 0.000000000
dyz 0 0.266224704 0.266224704 0.532449408 0.000000000
sum over m 1.215020102 1.215020102 2.430040205 0.000000000
sum over m+mul 1.215020102 1.215020102 2.430040205 0.000000000
3 O Up spin Down spin Sum Diff
multiple
s 0 0.910093807 0.910093807 1.820187615 0.000000000
sum over m 0.910093807 0.910093807 1.820187615 0.000000000
s 1 -0.003992204 -0.003992204 -0.007984407 0.000000000
sum over m -0.003992204 -0.003992204 -0.007984407 0.000000000
sum over m+mul 0.906101604 0.906101604 1.812203208 0.000000000
px 0 0.774820850 0.774820850 1.549641701 0.000000000
py 0 0.774867165 0.774867165 1.549734330 0.000000000
pz 0 0.778325286 0.778325286 1.556650571 0.000000000
sum over m 2.328013301 2.328013301 4.656026603 0.000000000
sum over m+mul 2.328013301 2.328013301 4.656026603 0.000000000
4 O Up spin Down spin Sum Diff
multiple
s 0 0.909938127 0.909938127 1.819876255 0.000000000
sum over m 0.909938127 0.909938127 1.819876255 0.000000000
s 1 -0.003992724 -0.003992724 -0.007985448 0.000000000
sum over m -0.003992724 -0.003992724 -0.007985448 0.000000000
sum over m+mul 0.905945403 0.905945403 1.811890807 0.000000000
px 0 0.775108347 0.775108347 1.550216694 0.000000000
py 0 0.775056996 0.775056996 1.550113992 0.000000000
pz 0 0.778122663 0.778122663 1.556245325 0.000000000
sum over m 2.328288006 2.328288006 4.656576011 0.000000000
sum over m+mul 2.328288006 2.328288006 4.656576011 0.000000000
5 O Up spin Down spin Sum Diff
multiple
s 0 0.910127863 0.910127863 1.820255726 0.000000000
sum over m 0.910127863 0.910127863 1.820255726 0.000000000
s 1 -0.003992856 -0.003992856 -0.007985712 0.000000000
sum over m -0.003992856 -0.003992856 -0.007985712 0.000000000
sum over m+mul 0.906135007 0.906135007 1.812270014 0.000000000
px 0 0.774764478 0.774764478 1.549528956 0.000000000
py 0 0.774795617 0.774795617 1.549591234 0.000000000
pz 0 0.778387649 0.778387649 1.556775297 0.000000000
sum over m 2.327947743 2.327947743 4.655895487 0.000000000
sum over m+mul 2.327947743 2.327947743 4.655895487 0.000000000
6 O Up spin Down spin Sum Diff
multiple
s 0 0.909905369 0.909905369 1.819810739 0.000000000
sum over m 0.909905369 0.909905369 1.819810739 0.000000000
s 1 -0.003993229 -0.003993229 -0.007986458 0.000000000
sum over m -0.003993229 -0.003993229 -0.007986458 0.000000000
sum over m+mul 0.905912140 0.905912140 1.811824281 0.000000000
px 0 0.775150806 0.775150806 1.550301612 0.000000000
py 0 0.775114683 0.775114683 1.550229366 0.000000000
pz 0 0.778073907 0.778073907 1.556147815 0.000000000
sum over m 2.328339397 2.328339397 4.656678793 0.000000000
sum over m+mul 2.328339397 2.328339397 4.656678793 0.000000000
***********************************************************
***********************************************************
Dipole moment (Debye)
***********************************************************
***********************************************************
Absolute D 0.94889557
Dx Dy Dz
Total -0.56081440 0.12675226 0.75486679
Core 255.64390320 268.91255067 183.51140455
Electron -256.20471759 -268.78579841 -182.75653776
Back ground -0.00000000 -0.00000000 -0.00000000
***********************************************************
***********************************************************
xyz-coordinates (Ang) and forces (Hartree/Bohr)
***********************************************************
***********************************************************
<coordinates.forces
6
1 Ti -0.04485 0.01790 0.06167 0.000035733592 -0.000055959668 0.000027728460
2 Ti 2.25165 2.31699 1.54279 -0.000010850522 -0.000076717601 -0.000033282040
3 O 1.35976 1.40959 0.05023 -0.000039003999 -0.000021354440 0.000020919591
4 O -1.42769 -1.37781 0.05015 -0.000015233100 0.000005097755 0.000024489165
5 O 3.65623 0.92100 1.52919 -0.000036980946 0.000022417678 0.000030142057
6 O 0.86871 3.70846 1.52918 -0.000014894831 -0.000004075123 -0.000022455192
coordinates.forces>
***********************************************************
***********************************************************
Fractional coordinates of the final structure
***********************************************************
***********************************************************
1 Ti 0.99023640975428 0.00389566461367 0.02084879173612
2 Ti 0.49015682886388 0.50438049189170 0.52154256823624
3 O 0.29600277434530 0.30685060161826 0.01698118937239
4 O 0.68920810631327 0.70006744059634 0.01695207115846
5 O 0.79591744056587 0.20049029211567 0.51694705671906
6 O 0.18910816559318 0.80728791432100 0.51694390141664
***********************************************************
***********************************************************
Computational Time (second)
***********************************************************
***********************************************************
Elapsed.Time. 581.259
Min_ID Min_Time Max_ID Max_Time
Total Computational Time = 11 581.254 0 581.259
readfile = 11 4.544 0 4.545
truncation = 0 0.000 0 0.000
MD_pac = 0 0.014 7 0.017
OutData = 7 0.000 0 0.003
DFT = 1 561.171 9 562.449
*** In DFT ***
Set_OLP_Kin = 9 2.010 3 51.669
Set_Nonlocal = 3 90.523 9 140.182
Set_ProExpn_VNA = 9 67.312 1 119.509
Set_Hamiltonian = 2 81.133 13 81.138
Poisson = 13 0.089 4 0.093
Diagonalization = 0 11.781 2 11.787
Mixing_DM = 5 0.349 15 0.349
Force = 0 76.956 15 76.956
Total_Energy = 15 64.140 0 64.144
Set_Aden_Grid = 1 1.161 9 53.321
Set_Orbitals_Grid = 15 0.000 3 11.139
Set_Density_Grid = 8 52.086 1 52.130
RestartFileDFT = 12 0.065 0 6.208
Mulliken_Charge = 12 0.068 10 0.069
FFT(2D)_Density = 13 0.112 3 0.117
Others = 1 0.334 9 12.818
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