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|
***********************************************************
***********************************************************
This calculation was performed by OpenMX Ver. 3.7.33
using 16 MPI processes and 1 OpenMP threads.
Mon Mar 28 20:56:16 2016
***********************************************************
***********************************************************
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name TiO2_RF
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 RF # 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= -44.906580200192
SCF= 2 NormRD= 0.053238990640 Uele= -44.920978426783
SCF= 3 NormRD= 0.063778875980 Uele= -44.919052252095
SCF= 4 NormRD= 0.010091056767 Uele= -44.924951511252
SCF= 5 NormRD= 0.013914541715 Uele= -44.925935280852
SCF= 6 NormRD= 0.001138846868 Uele= -44.926135049286
SCF= 7 NormRD= 0.001260461991 Uele= -44.925919732798
SCF= 8 NormRD= 0.000259602954 Uele= -44.925928813759
SCF= 9 NormRD= 0.000215355414 Uele= -44.925934126960
SCF= 10 NormRD= 0.000009997977 Uele= -44.925936564652
SCF= 11 NormRD= 0.000017209864 Uele= -44.925936845590
SCF= 12 NormRD= 0.000000618076 Uele= -44.925935732844
SCF= 13 NormRD= 0.000000116944 Uele= -44.925936095829
SCF= 14 NormRD= 0.000000016460 Uele= -44.925936026671
SCF= 15 NormRD= 0.000000007202 Uele= -44.925936015095
SCF= 16 NormRD= 0.000000000882 Uele= -44.925936014801
*******************************************************
Total energy (Hartree) at MD =16
*******************************************************
Uele. -44.925936014801
Ukin. 93.171667054709
UH0. -2514.576527900169
UH1. 0.109690831821
Una. -125.389543524858
Unl. 25.293192209753
Uxc0. -16.323851446979
Uxc1. -16.323851446979
Ucore. 2369.992995193064
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.046229029639
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= -44.941044542323
SCF= 2 NormRD= 0.037642424983 Uele= -44.932545124985
SCF= 3 NormRD= 0.045789674118 Uele= -44.934304158666
SCF= 4 NormRD= 0.004971140633 Uele= -44.930468854843
SCF= 5 NormRD= 0.006727558113 Uele= -44.930126679554
SCF= 6 NormRD= 0.000958655702 Uele= -44.929945308536
SCF= 7 NormRD= 0.000777005801 Uele= -44.929974941342
SCF= 8 NormRD= 0.000065813987 Uele= -44.929931436517
SCF= 9 NormRD= 0.000113184325 Uele= -44.929925173366
SCF= 10 NormRD= 0.000004232478 Uele= -44.929925074839
SCF= 11 NormRD= 0.000004908324 Uele= -44.929926922208
SCF= 12 NormRD= 0.000000588462 Uele= -44.929926794097
SCF= 13 NormRD= 0.000000113200 Uele= -44.929926218701
SCF= 14 NormRD= 0.000000019688 Uele= -44.929926291184
SCF= 15 NormRD= 0.000000003179 Uele= -44.929926300430
*******************************************************
Total energy (Hartree) at MD =17
*******************************************************
Uele. -44.929926300430
Ukin. 93.137155856771
UH0. -2442.055539785999
UH1. 0.109548814649
Una. -125.344853379424
Unl. 25.291178776249
Uxc0. -16.321173266755
Uxc1. -16.321173266755
Ucore. 2297.453903885798
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.050952365466
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD=18
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.923302063845
SCF= 2 NormRD= 0.023845737168 Uele= -44.928240652127
SCF= 3 NormRD= 0.029224153848 Uele= -44.926839635243
SCF= 4 NormRD= 0.003037098245 Uele= -44.929102826761
SCF= 5 NormRD= 0.004913466852 Uele= -44.929386118293
SCF= 6 NormRD= 0.000887487162 Uele= -44.929547138560
SCF= 7 NormRD= 0.000311895362 Uele= -44.929509785460
SCF= 8 NormRD= 0.000025175939 Uele= -44.929520617997
SCF= 9 NormRD= 0.000032749849 Uele= -44.929522508884
SCF= 10 NormRD= 0.000003727270 Uele= -44.929522545318
SCF= 11 NormRD= 0.000000598376 Uele= -44.929521891257
SCF= 12 NormRD= 0.000000324358 Uele= -44.929521946125
SCF= 13 NormRD= 0.000000018532 Uele= -44.929522027544
SCF= 14 NormRD= 0.000000004519 Uele= -44.929522028261
*******************************************************
Total energy (Hartree) at MD =18
*******************************************************
Uele. -44.929522028261
Ukin. 93.140150036906
UH0. -2431.787693028360
UH1. 0.109570584043
Una. -125.349242298483
Unl. 25.291534847657
Uxc0. -16.321490546079
Uxc1. -16.321490546079
Ucore. 2287.187648706290
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051012244104
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= -44.930261283652
SCF= 2 NormRD= 0.002408753066 Uele= -44.929616895702
SCF= 3 NormRD= 0.002396636252 Uele= -44.929611499240
SCF= 4 NormRD= 0.000834398448 Uele= -44.929283098185
SCF= 5 NormRD= 0.001017284952 Uele= -44.929344732120
SCF= 6 NormRD= 0.000205291484 Uele= -44.929318852167
SCF= 7 NormRD= 0.000119494128 Uele= -44.929327597720
SCF= 8 NormRD= 0.000011374450 Uele= -44.929321564375
SCF= 9 NormRD= 0.000022427550 Uele= -44.929320716159
SCF= 10 NormRD= 0.000000518424 Uele= -44.929320458620
SCF= 11 NormRD= 0.000000221559 Uele= -44.929320692785
SCF= 12 NormRD= 0.000000085325 Uele= -44.929320669063
SCF= 13 NormRD= 0.000000007057 Uele= -44.929320634668
SCF= 14 NormRD= 0.000000000879 Uele= -44.929320633788
*******************************************************
Total energy (Hartree) at MD =19
*******************************************************
Uele. -44.929320633788
Ukin. 93.141493427355
UH0. -2452.370617197481
UH1. 0.109584028228
Una. -125.351248268784
Unl. 25.291735626262
Uxc0. -16.321634346964
Uxc1. -16.321634346964
Ucore. 2307.771300252039
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051020826309
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= -44.929213312917
SCF= 2 NormRD= 0.000762601289 Uele= -44.929262712698
SCF= 3 NormRD= 0.000430171694 Uele= -44.929287372790
SCF= 4 NormRD= 0.000794160828 Uele= -44.929299828143
SCF= 5 NormRD= 0.000228682776 Uele= -44.929304424211
SCF= 6 NormRD= 0.000078790396 Uele= -44.929303732239
SCF= 7 NormRD= 0.000062641402 Uele= -44.929303952106
SCF= 8 NormRD= 0.000005790383 Uele= -44.929303801301
SCF= 9 NormRD= 0.000001776571 Uele= -44.929303971098
SCF= 10 NormRD= 0.000000706059 Uele= -44.929303908137
SCF= 11 NormRD= 0.000000024314 Uele= -44.929303904617
*******************************************************
Total energy (Hartree) at MD =20
*******************************************************
Uele. -44.929303904617
Ukin. 93.141672294032
UH0. -2452.371990400618
UH1. 0.109588095928
Una. -125.351534410491
Unl. 25.291777186352
Uxc0. -16.321654493594
Uxc1. -16.321654493594
Ucore. 2307.772774765663
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051021456322
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= -44.928971122037
SCF= 2 NormRD= 0.001141341530 Uele= -44.929110289656
SCF= 3 NormRD= 0.000887908043 Uele= -44.929257215727
SCF= 4 NormRD= 0.000815715358 Uele= -44.929236067673
SCF= 5 NormRD= 0.000133434516 Uele= -44.929285740936
SCF= 6 NormRD= 0.000145414687 Uele= -44.929290056110
SCF= 7 NormRD= 0.000029759109 Uele= -44.929286563274
SCF= 8 NormRD= 0.000011478450 Uele= -44.929286502284
SCF= 9 NormRD= 0.000002594876 Uele= -44.929286738627
SCF= 10 NormRD= 0.000000578412 Uele= -44.929286707045
SCF= 11 NormRD= 0.000000082769 Uele= -44.929286655899
SCF= 12 NormRD= 0.000000046697 Uele= -44.929286653825
*******************************************************
Total energy (Hartree) at MD =21
*******************************************************
Uele. -44.929286653825
Ukin. 93.142074774140
UH0. -2442.090852501546
UH1. 0.109608873556
Una. -125.352279902154
Unl. 25.291954816681
Uxc0. -16.321706628321
Uxc1. -16.321706628321
Ucore. 2297.491884049427
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051023146538
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= -44.929235956862
SCF= 2 NormRD= 0.000802523891 Uele= -44.929318578789
SCF= 3 NormRD= 0.000487418604 Uele= -44.929315788399
SCF= 4 NormRD= 0.000851089325 Uele= -44.929418799686
SCF= 5 NormRD= 0.000082530905 Uele= -44.929346250685
SCF= 6 NormRD= 0.000094089284 Uele= -44.929350719526
SCF= 7 NormRD= 0.000023744355 Uele= -44.929349957374
SCF= 8 NormRD= 0.000005188048 Uele= -44.929350830971
SCF= 9 NormRD= 0.000001189746 Uele= -44.929351333970
SCF= 10 NormRD= 0.000000382968 Uele= -44.929351284503
SCF= 11 NormRD= 0.000000022478 Uele= -44.929351175919
SCF= 12 NormRD= 0.000000033889 Uele= -44.929351184747
*******************************************************
Total energy (Hartree) at MD =22
*******************************************************
Uele. -44.929351184747
Ukin. 93.141523687881
UH0. -2442.087281292472
UH1. 0.109601770245
Una. -125.351443133796
Unl. 25.291863767365
Uxc0. -16.321648633670
Uxc1. -16.321648633670
Ucore. 2297.488007693185
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051024774932
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= -44.929264877150
SCF= 2 NormRD= 0.000173415947 Uele= -44.929303025378
SCF= 3 NormRD= 0.000115708713 Uele= -44.929314345284
SCF= 4 NormRD= 0.000121926054 Uele= -44.929333622145
SCF= 5 NormRD= 0.000069991319 Uele= -44.929326015281
SCF= 6 NormRD= 0.000014688076 Uele= -44.929327217188
SCF= 7 NormRD= 0.000015956591 Uele= -44.929326134060
SCF= 8 NormRD= 0.000000877046 Uele= -44.929327401784
SCF= 9 NormRD= 0.000000619024 Uele= -44.929327380779
SCF= 10 NormRD= 0.000000099108 Uele= -44.929327408508
SCF= 11 NormRD= 0.000000007058 Uele= -44.929327387401
SCF= 12 NormRD= 0.000000009724 Uele= -44.929327389930
*******************************************************
Total energy (Hartree) at MD =23
*******************************************************
Uele. -44.929327389930
Ukin. 93.141597910719
UH0. -2442.086504485478
UH1. 0.109594816423
Una. -125.351486996820
Unl. 25.291819894441
Uxc0. -16.321651555444
Uxc1. -16.321651555444
Ucore. 2297.487258681244
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051023290359
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= -44.929700127200
SCF= 2 NormRD= 0.000505704186 Uele= -44.929557960793
SCF= 3 NormRD= 0.000517943213 Uele= -44.929560967752
SCF= 4 NormRD= 0.000167064609 Uele= -44.929485968580
SCF= 5 NormRD= 0.000118954223 Uele= -44.929506914081
SCF= 6 NormRD= 0.000022677605 Uele= -44.929505625007
SCF= 7 NormRD= 0.000018243093 Uele= -44.929505859008
SCF= 8 NormRD= 0.000000918524 Uele= -44.929503898918
SCF= 9 NormRD= 0.000001345761 Uele= -44.929503720945
SCF= 10 NormRD= 0.000000056040 Uele= -44.929503735916
SCF= 11 NormRD= 0.000000014704 Uele= -44.929503805131
SCF= 12 NormRD= 0.000000003527 Uele= -44.929503796173
*******************************************************
Total energy (Hartree) at MD =24
*******************************************************
Uele. -44.929503796173
Ukin. 93.140597039014
UH0. -2431.803648844834
UH1. 0.109629541673
Una. -125.350377069147
Unl. 25.291996841267
Uxc0. -16.321572919864
Uxc1. -16.321572919864
Ucore. 2287.203922292949
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051026038805
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= -44.929441571994
SCF= 2 NormRD= 0.000784535499 Uele= -44.929517908236
SCF= 3 NormRD= 0.000513611676 Uele= -44.929503687560
SCF= 4 NormRD= 0.000774148323 Uele= -44.929599067517
SCF= 5 NormRD= 0.000125181519 Uele= -44.929535014849
SCF= 6 NormRD= 0.000086867564 Uele= -44.929533969193
SCF= 7 NormRD= 0.000030877914 Uele= -44.929536547550
SCF= 8 NormRD= 0.000004301409 Uele= -44.929536724653
SCF= 9 NormRD= 0.000001685344 Uele= -44.929537257236
SCF= 10 NormRD= 0.000000447508 Uele= -44.929537235988
SCF= 11 NormRD= 0.000000042811 Uele= -44.929537139444
SCF= 12 NormRD= 0.000000046761 Uele= -44.929537148986
*******************************************************
Total energy (Hartree) at MD =25
*******************************************************
Uele. -44.929537148986
Ukin. 93.140288969617
UH0. -2431.801785385275
UH1. 0.109626973881
Una. -125.349917508398
Unl. 25.291957940729
Uxc0. -16.321541971370
Uxc1. -16.321541971370
Ucore. 2287.201884397501
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051028554686
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.253906250000
***********************************************************
***********************************************************
SCF history at MD=26
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -44.929736148473
SCF= 2 NormRD= 0.000317708609 Uele= -44.929668522497
SCF= 3 NormRD= 0.000165913544 Uele= -44.929637245065
SCF= 4 NormRD= 0.000382771719 Uele= -44.929621505198
SCF= 5 NormRD= 0.000023895474 Uele= -44.929617233602
SCF= 6 NormRD= 0.000040635319 Uele= -44.929614920903
SCF= 7 NormRD= 0.000006706112 Uele= -44.929616595609
SCF= 8 NormRD= 0.000005627139 Uele= -44.929616233699
SCF= 9 NormRD= 0.000000351776 Uele= -44.929616203007
SCF= 10 NormRD= 0.000000403958 Uele= -44.929616252270
SCF= 11 NormRD= 0.000000011476 Uele= -44.929616256311
*******************************************************
Total energy (Hartree) at MD =26
*******************************************************
Uele. -44.929616256311
Ukin. 93.139584362053
UH0. -2431.799512167082
UH1. 0.109629805448
Una. -125.348937919967
Unl. 25.291928286586
Uxc0. -16.321475061454
Uxc1. -16.321475061454
Ucore. 2287.199226239226
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051031516645
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= -44.930072993506
SCF= 2 NormRD= 0.000625466691 Uele= -44.929929019587
SCF= 3 NormRD= 0.000419500307 Uele= -44.929903671672
SCF= 4 NormRD= 0.000580028311 Uele= -44.929811320969
SCF= 5 NormRD= 0.000119543007 Uele= -44.929860684356
SCF= 6 NormRD= 0.000051678518 Uele= -44.929856751292
SCF= 7 NormRD= 0.000035187093 Uele= -44.929857792552
SCF= 8 NormRD= 0.000002946903 Uele= -44.929855771904
SCF= 9 NormRD= 0.000001862586 Uele= -44.929855576269
SCF= 10 NormRD= 0.000000340914 Uele= -44.929855550783
SCF= 11 NormRD= 0.000000025012 Uele= -44.929855670375
SCF= 12 NormRD= 0.000000033912 Uele= -44.929855655523
SCF= 13 NormRD= 0.000000004253 Uele= -44.929855652131
*******************************************************
Total energy (Hartree) at MD =27
*******************************************************
Uele. -44.929855652131
Ukin. 93.137704583243
UH0. -2431.795804043134
UH1. 0.109647922391
Una. -125.346423558341
Unl. 25.291922415154
Uxc0. -16.321300336417
Uxc1. -16.321300336417
Ucore. 2287.194520441812
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051032911709
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= -44.930123752287
SCF= 2 NormRD= 0.000924412519 Uele= -44.929968894894
SCF= 3 NormRD= 0.000639825559 Uele= -44.929845532954
SCF= 4 NormRD= 0.000823312052 Uele= -44.929855520808
SCF= 5 NormRD= 0.000157148874 Uele= -44.929806648933
SCF= 6 NormRD= 0.000106481355 Uele= -44.929803092749
SCF= 7 NormRD= 0.000045375461 Uele= -44.929806208218
SCF= 8 NormRD= 0.000008069474 Uele= -44.929805634678
SCF= 9 NormRD= 0.000001520216 Uele= -44.929805418076
SCF= 10 NormRD= 0.000000857313 Uele= -44.929805528659
SCF= 11 NormRD= 0.000000019301 Uele= -44.929805544916
SCF= 12 NormRD= 0.000000017098 Uele= -44.929805539679
*******************************************************
Total energy (Hartree) at MD =28
*******************************************************
Uele. -44.929805539679
Ukin. 93.138049465664
UH0. -2431.798825185872
UH1. 0.109654963206
Una. -125.346962665580
Unl. 25.291996109692
Uxc0. -16.321339180625
Uxc1. -16.321339180625
Ucore. 2287.197730625800
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051035048339
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= -44.929976609244
SCF= 2 NormRD= 0.001741152542 Uele= -44.929683465864
SCF= 3 NormRD= 0.001579228142 Uele= -44.929734496966
SCF= 4 NormRD= 0.000740442338 Uele= -44.929568303093
SCF= 5 NormRD= 0.000649162326 Uele= -44.929629073814
SCF= 6 NormRD= 0.000134738989 Uele= -44.929614369595
SCF= 7 NormRD= 0.000056571973 Uele= -44.929617309343
SCF= 8 NormRD= 0.000005030761 Uele= -44.929614303242
SCF= 9 NormRD= 0.000005256603 Uele= -44.929613686996
SCF= 10 NormRD= 0.000000604283 Uele= -44.929613656724
SCF= 11 NormRD= 0.000000045160 Uele= -44.929613808780
SCF= 12 NormRD= 0.000000003872 Uele= -44.929613781110
SCF= 13 NormRD= 0.000000006625 Uele= -44.929613781696
*******************************************************
Total energy (Hartree) at MD =29
*******************************************************
Uele. -44.929613781696
Ukin. 93.138878114340
UH0. -2431.809038376596
UH1. 0.109686508982
Una. -125.348320381463
Unl. 25.292272649567
Uxc0. -16.321438198715
Uxc1. -16.321438198715
Ucore. 2287.208366772479
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051031110122
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= -44.929752971139
SCF= 2 NormRD= 0.001121947310 Uele= -44.929842642251
SCF= 3 NormRD= 0.001080365285 Uele= -44.929751481952
SCF= 4 NormRD= 0.000417219790 Uele= -44.929832912906
SCF= 5 NormRD= 0.000156771805 Uele= -44.929800991560
SCF= 6 NormRD= 0.000110354375 Uele= -44.929800115909
SCF= 7 NormRD= 0.000032739756 Uele= -44.929802164473
SCF= 8 NormRD= 0.000007831977 Uele= -44.929802068969
SCF= 9 NormRD= 0.000001604507 Uele= -44.929802280534
SCF= 10 NormRD= 0.000000550321 Uele= -44.929802269838
SCF= 11 NormRD= 0.000000026731 Uele= -44.929802231028
SCF= 12 NormRD= 0.000000023772 Uele= -44.929802238866
*******************************************************
Total energy (Hartree) at MD =30
*******************************************************
Uele. -44.929802238866
Ukin. 93.137979040405
UH0. -2431.801665892687
UH1. 0.109669260724
Una. -125.346964523910
Unl. 25.292089096569
Uxc0. -16.321340763677
Uxc1. -16.321340763677
Ucore. 2287.200538281352
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051036264899
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= -44.929977425796
SCF= 2 NormRD= 0.001172040775 Uele= -44.929923372369
SCF= 3 NormRD= 0.000937497731 Uele= -44.929801382113
SCF= 4 NormRD= 0.000795428525 Uele= -44.929858510248
SCF= 5 NormRD= 0.000170138132 Uele= -44.929799431256
SCF= 6 NormRD= 0.000142782754 Uele= -44.929798331994
SCF= 7 NormRD= 0.000051832047 Uele= -44.929800581147
SCF= 8 NormRD= 0.000009388248 Uele= -44.929800750738
SCF= 9 NormRD= 0.000001879480 Uele= -44.929800628205
SCF= 10 NormRD= 0.000000956214 Uele= -44.929800711532
SCF= 11 NormRD= 0.000000027358 Uele= -44.929800670464
SCF= 12 NormRD= 0.000000007918 Uele= -44.929800675855
*******************************************************
Total energy (Hartree) at MD =31
*******************************************************
Uele. -44.929800675855
Ukin. 93.138037457659
UH0. -2431.800896229599
UH1. 0.109664418529
Una. -125.347013512816
Unl. 25.292060339784
Uxc0. -16.321344172987
Uxc1. -16.321344172987
Ucore. 2287.199798755288
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051037117128
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= -44.929629962734
SCF= 2 NormRD= 0.000566052000 Uele= -44.929745138483
SCF= 3 NormRD= 0.000458164828 Uele= -44.929743164554
SCF= 4 NormRD= 0.000371939884 Uele= -44.929824766943
SCF= 5 NormRD= 0.000136750225 Uele= -44.929785419881
SCF= 6 NormRD= 0.000051177348 Uele= -44.929787903701
SCF= 7 NormRD= 0.000039383173 Uele= -44.929787662082
SCF= 8 NormRD= 0.000002410837 Uele= -44.929788879960
SCF= 9 NormRD= 0.000002070198 Uele= -44.929789306022
SCF= 10 NormRD= 0.000000206253 Uele= -44.929789301174
*******************************************************
Total energy (Hartree) at MD =32
*******************************************************
Uele. -44.929789301174
Ukin. 93.138059180606
UH0. -2431.802324593357
UH1. 0.109670618754
Una. -125.347086170321
Unl. 25.292104288476
Uxc0. -16.321349846849
Uxc1. -16.321349846849
Ucore. 2287.201239337119
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051037032421
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= -44.929757414012
SCF= 2 NormRD= 0.000278558252 Uele= -44.929778879399
SCF= 3 NormRD= 0.000138638545 Uele= -44.929787935838
SCF= 4 NormRD= 0.000302679592 Uele= -44.929795968956
SCF= 5 NormRD= 0.000037733796 Uele= -44.929794940577
SCF= 6 NormRD= 0.000029532906 Uele= -44.929794976803
SCF= 7 NormRD= 0.000005380993 Uele= -44.929795025383
SCF= 8 NormRD= 0.000004609552 Uele= -44.929795099578
SCF= 9 NormRD= 0.000000163508 Uele= -44.929795129010
SCF= 10 NormRD= 0.000000182328 Uele= -44.929795113353
SCF= 11 NormRD= 0.000000013882 Uele= -44.929795112970
*******************************************************
Total energy (Hartree) at MD =33
*******************************************************
Uele. -44.929795112970
Ukin. 93.138013067624
UH0. -2431.802075907533
UH1. 0.109670328665
Una. -125.347019262636
Unl. 25.292099334138
Uxc0. -16.321345189841
Uxc1. -16.321345189841
Ucore. 2287.200965712103
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051037107320
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= -44.929803465171
SCF= 2 NormRD= 0.000200329574 Uele= -44.929811482598
SCF= 3 NormRD= 0.000144618438 Uele= -44.929801392939
SCF= 4 NormRD= 0.000160386416 Uele= -44.929818007430
SCF= 5 NormRD= 0.000064832193 Uele= -44.929805280118
SCF= 6 NormRD= 0.000023193666 Uele= -44.929805588172
SCF= 7 NormRD= 0.000017030485 Uele= -44.929805766209
SCF= 8 NormRD= 0.000000948084 Uele= -44.929806182915
SCF= 9 NormRD= 0.000000873080 Uele= -44.929806212656
SCF= 10 NormRD= 0.000000101826 Uele= -44.929806238878
SCF= 11 NormRD= 0.000000006027 Uele= -44.929806221228
SCF= 12 NormRD= 0.000000010220 Uele= -44.929806223910
*******************************************************
Total energy (Hartree) at MD =34
*******************************************************
Uele. -44.929806223910
Ukin. 93.137905353891
UH0. -2431.801953900093
UH1. 0.109671773023
Una. -125.346876230998
Unl. 25.292101872485
Uxc0. -16.321335740044
Uxc1. -16.321335740044
Ucore. 2287.200785025917
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051037585864
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= -44.929816682690
SCF= 2 NormRD= 0.000287489389 Uele= -44.929815516565
SCF= 3 NormRD= 0.000156111031 Uele= -44.929814879232
SCF= 4 NormRD= 0.000323004690 Uele= -44.929815137825
SCF= 5 NormRD= 0.000049227447 Uele= -44.929814659023
SCF= 6 NormRD= 0.000031613306 Uele= -44.929814693684
SCF= 7 NormRD= 0.000010132655 Uele= -44.929814679873
SCF= 8 NormRD= 0.000003260182 Uele= -44.929814689982
SCF= 9 NormRD= 0.000000130559 Uele= -44.929814686749
*******************************************************
Total energy (Hartree) at MD =35
*******************************************************
Uele. -44.929814686749
Ukin. 93.137825985699
UH0. -2431.802022061470
UH1. 0.109673618551
Una. -125.346775234508
Unl. 25.292108295987
Uxc0. -16.321328932493
Uxc1. -16.321328932493
Ucore. 2287.200809864680
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051037396047
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= -44.929830504687
SCF= 2 NormRD= 0.000509778859 Uele= -44.929821086935
SCF= 3 NormRD= 0.000295679835 Uele= -44.929833907864
SCF= 4 NormRD= 0.000554096196 Uele= -44.929796955403
SCF= 5 NormRD= 0.000065384143 Uele= -44.929830884772
SCF= 6 NormRD= 0.000060850451 Uele= -44.929828548296
SCF= 7 NormRD= 0.000019413300 Uele= -44.929829285287
SCF= 8 NormRD= 0.000004812250 Uele= -44.929828444382
SCF= 9 NormRD= 0.000000407209 Uele= -44.929828471508
SCF= 10 NormRD= 0.000000494920 Uele= -44.929828477152
*******************************************************
Total energy (Hartree) at MD =36
*******************************************************
Uele. -44.929828477152
Ukin. 93.137689722746
UH0. -2431.802298176987
UH1. 0.109677606999
Una. -125.346607982151
Unl. 25.292124981728
Uxc0. -16.321317972334
Uxc1. -16.321317972334
Ucore. 2287.201012359360
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -184.051037432973
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 -2.40766057009925 -2.40766057009925
2 -2.40761070589676 -2.40761070589676
3 -1.54511962805458 -1.54511962805458
4 -1.54498496539190 -1.54498496539190
5 -1.53166697499813 -1.53166697499813
6 -1.53128734895138 -1.53128734895138
7 -1.52967668139313 -1.52967668139313
8 -1.52940173565792 -1.52940173565792
9 -0.91788605950107 -0.91788605950107
10 -0.91066700621823 -0.91066700621823
11 -0.90970661201542 -0.90970661201542
12 -0.90244006763447 -0.90244006763447
13 -0.46924382374031 -0.46924382374031
14 -0.46376332376941 -0.46376332376941
15 -0.46236566076870 -0.46236566076870
16 -0.45470253236978 -0.45470253236978
17 -0.42940079800011 -0.42940079800011
18 -0.41492262315719 -0.41492262315719
19 -0.38738152297368 -0.38738152297368
20 -0.38424259051495 -0.38424259051495
21 -0.35230483788842 -0.35230483788842
22 -0.34281195540231 -0.34281195540231
23 -0.32634826144619 -0.32634826144619
24 -0.31366975136357 -0.31366975136357
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32 -0.06567851727857 -0.06567851727857
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34 -0.04026240887862 -0.04026240887862
35 0.18420341566633 0.18420341566633
36 0.21480147358770 0.21480147358770
37 0.26247737773979 0.26247737773979
38 0.29518889965968 0.29518889965968
39 0.32004379937623 0.32004379937623
40 0.32933422229657 0.32933422229657
41 0.41366972049026 0.41366972049026
42 0.45467698022670 0.45467698022670
43 2.56648134703364 2.56648134703364
44 2.63896661764543 2.63896661764543
45 2.91145561392118 2.91145561392118
46 3.10186172864457 3.10186172864457
kloop=1
k1= -0.37500 k2= -0.37500 k3= -0.12500
1 -2.40865570104108 -2.40865570104108
2 -2.40861193656254 -2.40861193656254
3 -1.53525931532347 -1.53525931532347
4 -1.53478167834763 -1.53478167834763
5 -1.53394283048923 -1.53394283048923
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34 -0.04789232707096 -0.04789232707096
35 0.12996453040201 0.12996453040201
36 0.16654109053295 0.16654109053295
37 0.21896849054725 0.21896849054725
38 0.25357953646621 0.25357953646621
39 0.44403368026514 0.44403368026514
40 0.47039535080158 0.47039535080158
41 0.59484002002970 0.59484002002970
42 0.67372295659412 0.67372295659412
43 2.55836600636052 2.55836600636052
44 2.58348707644995 2.58348707644995
45 3.36153400298900 3.36153400298900
46 3.71693668442750 3.71693668442750
kloop=2
k1= -0.37500 k2= -0.37500 k3= 0.12500
1 -2.40865570091779 -2.40865570091779
2 -2.40861191380322 -2.40861191380322
3 -1.53525926689548 -1.53525926689548
4 -1.53478197047036 -1.53478197047036
5 -1.53394270320146 -1.53394270320146
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21 -0.35797050979563 -0.35797050979563
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23 -0.34194039042023 -0.34194039042023
24 -0.32853800018632 -0.32853800018632
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28 -0.20091751641429 -0.20091751641429
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31 -0.07404376028575 -0.07404376028575
32 -0.06363915791388 -0.06363915791388
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34 -0.04789390081965 -0.04789390081965
35 0.12996660554337 0.12996660554337
36 0.16654104669110 0.16654104669110
37 0.21897134850450 0.21897134850450
38 0.25358357711904 0.25358357711904
39 0.44404320685706 0.44404320685706
40 0.47041127177855 0.47041127177855
41 0.59478348619803 0.59478348619803
42 0.67374120996832 0.67374120996832
43 2.55837480801273 2.55837480801273
44 2.58346992139826 2.58346992139826
45 3.36164495208378 3.36164495208378
46 3.71685485054487 3.71685485054487
kloop=3
k1= -0.37500 k2= -0.37500 k3= 0.37500
1 -2.40766056296808 -2.40766056296808
2 -2.40761069963878 -2.40761069963878
3 -1.54512076780940 -1.54512076780940
4 -1.54498408886707 -1.54498408886707
5 -1.53166687842742 -1.53166687842742
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7 -1.52967713536530 -1.52967713536530
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11 -0.90970597151641 -0.90970597151641
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33 -0.05740144663946 -0.05740144663946
34 -0.04024951362754 -0.04024951362754
35 0.18419590910236 0.18419590910236
36 0.21479925146833 0.21479925146833
37 0.26250627128016 0.26250627128016
38 0.29519469371480 0.29519469371480
39 0.32005867805811 0.32005867805811
40 0.32932707248516 0.32932707248516
41 0.41362862155729 0.41362862155729
42 0.45468592798147 0.45468592798147
43 2.56652030035894 2.56652030035894
44 2.63899721912193 2.63899721912193
45 2.91151005559138 2.91151005559138
46 3.10178793828827 3.10178793828827
kloop=4
k1= -0.37500 k2= -0.12500 k3= -0.37500
1 -2.40762077258354 -2.40762077258354
2 -2.40754107241088 -2.40754107241088
3 -1.54532084634408 -1.54532084634408
4 -1.54515304054684 -1.54515304054684
5 -1.53132703305178 -1.53132703305178
6 -1.53074400212019 -1.53074400212019
7 -1.53027535769939 -1.53027535769939
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9 -0.92175518206810 -0.92175518206810
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22 -0.35403917245602 -0.35403917245602
23 -0.33634838815851 -0.33634838815851
24 -0.31421686044270 -0.31421686044270
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28 -0.18490514321173 -0.18490514321173
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30 -0.14349657053272 -0.14349657053272
31 -0.10409649529299 -0.10409649529299
32 -0.08597079848031 -0.08597079848031
33 -0.04115029090537 -0.04115029090537
34 -0.02751021477466 -0.02751021477466
35 0.16554090990506 0.16554090990506
36 0.21559565558318 0.21559565558318
37 0.29665459946697 0.29665459946697
38 0.33014961431102 0.33014961431102
39 0.35420997953746 0.35420997953746
40 0.36261429425442 0.36261429425442
41 0.45652437961700 0.45652437961700
42 0.48140839542411 0.48140839542411
43 2.29143916893423 2.29143916893423
44 2.44955534471184 2.44955534471184
45 2.93330490131504 2.93330490131504
46 3.15796342833198 3.15796342833198
kloop=5
k1= -0.37500 k2= -0.12500 k3= -0.12500
1 -2.40871803150653 -2.40871803150653
2 -2.40858616787690 -2.40858616787690
3 -1.53470795535102 -1.53470795535102
4 -1.53404534516021 -1.53404534516021
5 -1.53386021569090 -1.53386021569090
6 -1.53313835646228 -1.53313835646228
7 -1.53109991819635 -1.53109991819635
8 -1.53022093005401 -1.53022093005401
9 -0.93879824902266 -0.93879824902266
10 -0.92178352533804 -0.92178352533804
11 -0.90355037221793 -0.90355037221793
12 -0.89850678592465 -0.89850678592465
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14 -0.46754665575183 -0.46754665575183
15 -0.44946275922059 -0.44946275922059
16 -0.44474927756160 -0.44474927756160
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19 -0.39108859994446 -0.39108859994446
20 -0.37992859850499 -0.37992859850499
21 -0.36837942737498 -0.36837942737498
22 -0.35026810836249 -0.35026810836249
23 -0.32212850138749 -0.32212850138749
24 -0.30935956706089 -0.30935956706089
25 -0.21337363310777 -0.21337363310777
26 -0.20486386206177 -0.20486386206177
27 -0.20091499546110 -0.20091499546110
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30 -0.13120409062515 -0.13120409062515
31 -0.08715549606894 -0.08715549606894
32 -0.07453270404392 -0.07453270404392
33 -0.05688939275144 -0.05688939275144
34 -0.03612968209570 -0.03612968209570
35 0.09072138097128 0.09072138097128
36 0.15189027182779 0.15189027182779
37 0.24924299813179 0.24924299813179
38 0.30977278659346 0.30977278659346
39 0.40097535814661 0.40097535814661
40 0.40967302508589 0.40967302508589
41 0.55212339369363 0.55212339369363
42 0.65067312718940 0.65067312718940
43 2.70014189893424 2.70014189893424
44 2.76338350902061 2.76338350902061
45 3.14890500643082 3.14890500643082
46 3.97447014945670 3.97447014945670
kloop=6
k1= -0.37500 k2= -0.12500 k3= 0.12500
1 -2.40871795490094 -2.40871795490094
2 -2.40858620054187 -2.40858620054187
3 -1.53470643520376 -1.53470643520376
4 -1.53404702335497 -1.53404702335497
5 -1.53386096064894 -1.53386096064894
6 -1.53313834909376 -1.53313834909376
7 -1.53109988949228 -1.53109988949228
8 -1.53022032968254 -1.53022032968254
9 -0.93879922825295 -0.93879922825295
10 -0.92178194119441 -0.92178194119441
11 -0.90355172789212 -0.90355172789212
12 -0.89850561994282 -0.89850561994282
13 -0.48429589145236 -0.48429589145236
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21 -0.36832227151398 -0.36832227151398
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24 -0.30936596670643 -0.30936596670643
25 -0.21322321134445 -0.21322321134445
26 -0.20504071673063 -0.20504071673063
27 -0.20089135599639 -0.20089135599639
28 -0.18776029660253 -0.18776029660253
29 -0.17221021042688 -0.17221021042688
30 -0.13119291600145 -0.13119291600145
31 -0.08716834682814 -0.08716834682814
32 -0.07454084822052 -0.07454084822052
33 -0.05688427387676 -0.05688427387676
34 -0.03611389592549 -0.03611389592549
35 0.09072057690898 0.09072057690898
36 0.15189439959010 0.15189439959010
37 0.24924807343573 0.24924807343573
38 0.30976712731892 0.30976712731892
39 0.40097458850271 0.40097458850271
40 0.40967410052177 0.40967410052177
41 0.55210881045670 0.55210881045670
42 0.65067741493532 0.65067741493532
43 2.70007162307612 2.70007162307612
44 2.76341528045562 2.76341528045562
45 3.14898911911835 3.14898911911835
46 3.97435935295649 3.97435935295649
kloop=7
k1= -0.37500 k2= -0.12500 k3= 0.37500
1 -2.40762066354552 -2.40762066354552
2 -2.40754114997720 -2.40754114997720
3 -1.54532141744186 -1.54532141744186
4 -1.54515275542654 -1.54515275542654
5 -1.53132753903798 -1.53132753903798
6 -1.53074381482880 -1.53074381482880
7 -1.53027560962306 -1.53027560962306
8 -1.52977097666043 -1.52977097666043
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10 -0.91702753160204 -0.91702753160204
11 -0.90321168783025 -0.90321168783025
12 -0.89904475848853 -0.89904475848853
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19 -0.39317012634980 -0.39317012634980
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22 -0.35402168144548 -0.35402168144548
23 -0.33636244241815 -0.33636244241815
24 -0.31418321728172 -0.31418321728172
25 -0.22599589860214 -0.22599589860214
26 -0.20153848172336 -0.20153848172336
27 -0.19262370685870 -0.19262370685870
28 -0.18491009168952 -0.18491009168952
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31 -0.10409494447094 -0.10409494447094
32 -0.08597023666687 -0.08597023666687
33 -0.04116887809628 -0.04116887809628
34 -0.02749713535597 -0.02749713535597
35 0.16554205515067 0.16554205515067
36 0.21560500353374 0.21560500353374
37 0.29665199036261 0.29665199036261
38 0.33015021558701 0.33015021558701
39 0.35417616696951 0.35417616696951
40 0.36266838082373 0.36266838082373
41 0.45651000517648 0.45651000517648
42 0.48140606558618 0.48140606558618
43 2.29138285736128 2.29138285736128
44 2.44961482210134 2.44961482210134
45 2.93339971419443 2.93339971419443
46 3.15788331976398 3.15788331976398
kloop=8
k1= -0.37500 k2= 0.12500 k3= -0.37500
1 -2.40761910806145 -2.40761910806145
2 -2.40754273119959 -2.40754273119959
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35 0.16553993542601 0.16553993542601
36 0.21559668240969 0.21559668240969
37 0.29665017116637 0.29665017116637
38 0.33016775338321 0.33016775338321
39 0.35420595578036 0.35420595578036
40 0.36261068658434 0.36261068658434
41 0.45649497377368 0.45649497377368
42 0.48143200735608 0.48143200735608
43 2.29144574790770 2.29144574790770
44 2.44954249978336 2.44954249978336
45 2.93328787049741 2.93328787049741
46 3.15797329728918 3.15797329728918
kloop=9
k1= -0.37500 k2= 0.12500 k3= -0.12500
1 -2.40871778351761 -2.40871778351761
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45 3.14890613453905 3.14890613453905
46 3.97447633001784 3.97447633001784
kloop=10
k1= -0.37500 k2= 0.12500 k3= 0.12500
1 -2.40871769618193 -2.40871769618193
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45 3.14897996436885 3.14897996436885
46 3.97435414058829 3.97435414058829
kloop=11
k1= -0.37500 k2= 0.12500 k3= 0.37500
1 -2.40761898008483 -2.40761898008483
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44 2.44960922447568 2.44960922447568
45 2.93337754317758 2.93337754317758
46 3.15787001516343 3.15787001516343
kloop=12
k1= -0.37500 k2= 0.37500 k3= -0.37500
1 -2.40765874588545 -2.40765874588545
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44 2.63892468293265 2.63892468293265
45 2.91142441119780 2.91142441119780
46 3.10187046279366 3.10187046279366
kloop=13
k1= -0.37500 k2= 0.37500 k3= -0.12500
1 -2.40865476732668 -2.40865476732668
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43 2.55835908888432 2.55835908888432
44 2.58349612074202 2.58349612074202
45 3.36151482396628 3.36151482396628
46 3.71695751065949 3.71695751065949
kloop=14
k1= -0.37500 k2= 0.37500 k3= 0.12500
1 -2.40865473909665 -2.40865473909665
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44 2.58349153457444 2.58349153457444
45 3.36160589406847 3.36160589406847
46 3.71687336799453 3.71687336799453
kloop=15
k1= -0.37500 k2= 0.37500 k3= 0.37500
1 -2.40765870943103 -2.40765870943103
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44 2.63894975807855 2.63894975807855
45 2.91147169785878 2.91147169785878
46 3.10177980485934 3.10177980485934
kloop=16
k1= -0.12500 k2= -0.37500 k3= -0.37500
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44 2.44950254791120 2.44950254791120
45 2.93346355975086 2.93346355975086
46 3.15816921601548 3.15816921601548
kloop=17
k1= -0.12500 k2= -0.37500 k3= -0.12500
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45 3.14902244380786 3.14902244380786
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kloop=18
k1= -0.12500 k2= -0.37500 k3= 0.12500
1 -2.40871798985840 -2.40871798985840
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kloop=19
k1= -0.12500 k2= -0.37500 k3= 0.37500
1 -2.40762071575666 -2.40762071575666
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45 2.93349485197355 2.93349485197355
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kloop=20
k1= -0.12500 k2= -0.12500 k3= -0.37500
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45 2.50789015459378 2.50789015459378
46 3.04384174076562 3.04384174076562
kloop=21
k1= -0.12500 k2= -0.12500 k3= -0.12500
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45 2.84367279455553 2.84367279455553
46 4.95086791730498 4.95086791730498
kloop=22
k1= -0.12500 k2= -0.12500 k3= 0.12500
1 -2.40877982376659 -2.40877982376659
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45 2.84364381307697 2.84364381307697
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kloop=23
k1= -0.12500 k2= -0.12500 k3= 0.37500
1 -2.40762790010918 -2.40762790010918
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kloop=24
k1= -0.12500 k2= 0.12500 k3= -0.37500
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kloop=25
k1= -0.12500 k2= 0.12500 k3= -0.12500
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28 -0.19871190609636 -0.19871190609636
29 -0.19594799268448 -0.19594799268448
30 -0.10909776033141 -0.10909776033141
31 -0.09056756477008 -0.09056756477008
32 -0.06337009084531 -0.06337009084531
33 -0.04945120488371 -0.04945120488371
34 -0.01427436744958 -0.01427436744958
35 0.04454354225107 0.04454354225107
36 0.20395634398287 0.20395634398287
37 0.21420125020938 0.21420125020938
38 0.38444923675294 0.38444923675294
39 0.40482614748385 0.40482614748385
40 0.46735754528200 0.46735754528200
41 0.49500440367003 0.49500440367003
42 0.74664580510421 0.74664580510421
43 2.34677552992679 2.34677552992679
44 2.64032679241103 2.64032679241103
45 2.84369361342697 2.84369361342697
46 4.95087477632266 4.95087477632266
kloop=26
k1= -0.12500 k2= 0.12500 k3= 0.12500
1 -2.40877964742337 -2.40877964742337
2 -2.40848251976085 -2.40848251976085
3 -1.53505094483425 -1.53505094483425
4 -1.53463728166245 -1.53463728166245
5 -1.53397022007216 -1.53397022007216
6 -1.53338511201537 -1.53338511201537
7 -1.53026384733199 -1.53026384733199
8 -1.52971772759775 -1.52971772759775
9 -0.95096130486093 -0.95096130486093
10 -0.91656888487562 -0.91656888487562
11 -0.89812567680995 -0.89812567680995
12 -0.89423156474107 -0.89423156474107
13 -0.49599487451636 -0.49599487451636
14 -0.48219226282615 -0.48219226282615
15 -0.45935740378129 -0.45935740378129
16 -0.44085897542691 -0.44085897542691
17 -0.43915188439729 -0.43915188439729
18 -0.38892120614176 -0.38892120614176
19 -0.37577829132957 -0.37577829132957
20 -0.37171799368296 -0.37171799368296
21 -0.34930555924312 -0.34930555924312
22 -0.32068077449762 -0.32068077449762
23 -0.31959996547839 -0.31959996547839
24 -0.29666090415588 -0.29666090415588
25 -0.22272229576132 -0.22272229576132
26 -0.21721692960295 -0.21721692960295
27 -0.20743329139502 -0.20743329139502
28 -0.19880047745509 -0.19880047745509
29 -0.19594193716854 -0.19594193716854
30 -0.10910552576302 -0.10910552576302
31 -0.09056058591900 -0.09056058591900
32 -0.06337061612816 -0.06337061612816
33 -0.04945338446386 -0.04945338446386
34 -0.01426508497460 -0.01426508497460
35 0.04454466434215 0.04454466434215
36 0.20395699305664 0.20395699305664
37 0.21420664229911 0.21420664229911
38 0.38444555713384 0.38444555713384
39 0.40481525321569 0.40481525321569
40 0.46736554901921 0.46736554901921
41 0.49499971641403 0.49499971641403
42 0.74663143683629 0.74663143683629
43 2.34677507714798 2.34677507714798
44 2.64033466758400 2.64033466758400
45 2.84367630232711 2.84367630232711
46 4.95078031100816 4.95078031100816
kloop=27
k1= -0.12500 k2= 0.12500 k3= 0.37500
1 -2.40762689501424 -2.40762689501424
2 -2.40749410701240 -2.40749410701240
3 -1.54528087604233 -1.54528087604233
4 -1.54497111810425 -1.54497111810425
5 -1.53173188096262 -1.53173188096262
6 -1.53139618144867 -1.53139618144867
7 -1.52994751448631 -1.52994751448631
8 -1.52973627741346 -1.52973627741346
9 -0.92199918137552 -0.92199918137552
10 -0.91039508824001 -0.91039508824001
11 -0.90849987632366 -0.90849987632366
12 -0.90056454702697 -0.90056454702697
13 -0.46164919572471 -0.46164919572471
14 -0.45793185827559 -0.45793185827559
15 -0.45260397846854 -0.45260397846854
16 -0.44627514659124 -0.44627514659124
17 -0.42441831844651 -0.42441831844651
18 -0.41357486925228 -0.41357486925228
19 -0.40165391145190 -0.40165391145190
20 -0.37994730235520 -0.37994730235520
21 -0.37366890681869 -0.37366890681869
22 -0.35064789503369 -0.35064789503369
23 -0.34550000280496 -0.34550000280496
24 -0.32680525246518 -0.32680525246518
25 -0.21045554096447 -0.21045554096447
26 -0.20098224502267 -0.20098224502267
27 -0.18566207127443 -0.18566207127443
28 -0.16592964067186 -0.16592964067186
29 -0.16061908350755 -0.16061908350755
30 -0.13496306717337 -0.13496306717337
31 -0.09581257128780 -0.09581257128780
32 -0.07269625219602 -0.07269625219602
33 -0.06160249588582 -0.06160249588582
34 -0.03960176274317 -0.03960176274317
35 0.14179423777719 0.14179423777719
36 0.25717329546722 0.25717329546722
37 0.29557473271618 0.29557473271618
38 0.32885476935415 0.32885476935415
39 0.40027955426174 0.40027955426174
40 0.42706115816525 0.42706115816525
41 0.43484954351654 0.43484954351654
42 0.46945295064278 0.46945295064278
43 2.20688752652209 2.20688752652209
44 2.23372107264368 2.23372107264368
45 2.50794426008563 2.50794426008563
46 3.04377545808207 3.04377545808207
kloop=28
k1= -0.12500 k2= 0.37500 k3= -0.37500
1 -2.40761905740048 -2.40761905740048
2 -2.40754277771016 -2.40754277771016
3 -1.54532400941590 -1.54532400941590
4 -1.54514972394698 -1.54514972394698
5 -1.53132877590201 -1.53132877590201
6 -1.53074897450005 -1.53074897450005
7 -1.53026676260751 -1.53026676260751
8 -1.52977370009382 -1.52977370009382
9 -0.92175254212515 -0.92175254212515
10 -0.91703081367821 -0.91703081367821
11 -0.90321630333535 -0.90321630333535
12 -0.89904237785983 -0.89904237785983
13 -0.46670526834582 -0.46670526834582
14 -0.46320344721011 -0.46320344721011
15 -0.45461193535131 -0.45461193535131
16 -0.44790372418558 -0.44790372418558
17 -0.43103280514979 -0.43103280514979
18 -0.40855327099587 -0.40855327099587
19 -0.39317206081218 -0.39317206081218
20 -0.37816182764961 -0.37816182764961
21 -0.36412387323458 -0.36412387323458
22 -0.35402024930545 -0.35402024930545
23 -0.33635144353292 -0.33635144353292
24 -0.31420042153830 -0.31420042153830
25 -0.22597316449778 -0.22597316449778
26 -0.20155580142365 -0.20155580142365
27 -0.19262584724063 -0.19262584724063
28 -0.18490692425983 -0.18490692425983
29 -0.15292056683484 -0.15292056683484
30 -0.14349578421048 -0.14349578421048
31 -0.10410042646544 -0.10410042646544
32 -0.08596206048715 -0.08596206048715
33 -0.04115324073546 -0.04115324073546
34 -0.02751164183505 -0.02751164183505
35 0.16554292583730 0.16554292583730
36 0.21560785278327 0.21560785278327
37 0.29663221294873 0.29663221294873
38 0.33015740433837 0.33015740433837
39 0.35418223741437 0.35418223741437
40 0.36266852121652 0.36266852121652
41 0.45654066629301 0.45654066629301
42 0.48139501574632 0.48139501574632
43 2.29134893170674 2.29134893170674
44 2.44949486172591 2.44949486172591
45 2.93339444095160 2.93339444095160
46 3.15821166177500 3.15821166177500
kloop=29
k1= -0.12500 k2= 0.37500 k3= -0.12500
1 -2.40871774580414 -2.40871774580414
2 -2.40858644204892 -2.40858644204892
3 -1.53470681667581 -1.53470681667581
4 -1.53404753003531 -1.53404753003531
5 -1.53385882351628 -1.53385882351628
6 -1.53314192415330 -1.53314192415330
7 -1.53109203996452 -1.53109203996452
8 -1.53022559282952 -1.53022559282952
9 -0.93879986909391 -0.93879986909391
10 -0.92178313413472 -0.92178313413472
11 -0.90354421434929 -0.90354421434929
12 -0.89851135018879 -0.89851135018879
13 -0.48429655868503 -0.48429655868503
14 -0.46754997386078 -0.46754997386078
15 -0.44946236883381 -0.44946236883381
16 -0.44474095960195 -0.44474095960195
17 -0.42041439926222 -0.42041439926222
18 -0.39742620904776 -0.39742620904776
19 -0.39108045166906 -0.39108045166906
20 -0.37991931198414 -0.37991931198414
21 -0.36835472451005 -0.36835472451005
22 -0.35029786877851 -0.35029786877851
23 -0.32213493071271 -0.32213493071271
24 -0.30937080041141 -0.30937080041141
25 -0.21325310286545 -0.21325310286545
26 -0.20501367741761 -0.20501367741761
27 -0.20086426857291 -0.20086426857291
28 -0.18777240780371 -0.18777240780371
29 -0.17222056921387 -0.17222056921387
30 -0.13120242357649 -0.13120242357649
31 -0.08715950756987 -0.08715950756987
32 -0.07453261288665 -0.07453261288665
33 -0.05688603594991 -0.05688603594991
34 -0.03612151877875 -0.03612151877875
35 0.09071811471051 0.09071811471051
36 0.15189659604942 0.15189659604942
37 0.24925007663522 0.24925007663522
38 0.30976350081539 0.30976350081539
39 0.40098484365615 0.40098484365615
40 0.40966603702911 0.40966603702911
41 0.55213372526070 0.55213372526070
42 0.65068340439271 0.65068340439271
43 2.69999423323416 2.69999423323416
44 2.76345856748209 2.76345856748209
45 3.14901627233858 3.14901627233858
46 3.97459534399919 3.97459534399919
kloop=30
k1= -0.12500 k2= 0.37500 k3= 0.12500
1 -2.40871773842989 -2.40871773842989
2 -2.40858643092306 -2.40858643092306
3 -1.53470664927404 -1.53470664927404
4 -1.53405001242241 -1.53405001242241
5 -1.53385676828357 -1.53385676828357
6 -1.53314164983589 -1.53314164983589
7 -1.53109196055051 -1.53109196055051
8 -1.53022596465405 -1.53022596465405
9 -0.93879968727252 -0.93879968727252
10 -0.92178125522859 -0.92178125522859
11 -0.90354507028640 -0.90354507028640
12 -0.89851245837326 -0.89851245837326
13 -0.48429483103638 -0.48429483103638
14 -0.46754796915668 -0.46754796915668
15 -0.44945764541306 -0.44945764541306
16 -0.44474030910989 -0.44474030910989
17 -0.42040813046356 -0.42040813046356
18 -0.39744597170243 -0.39744597170243
19 -0.39110649752262 -0.39110649752262
20 -0.37990736913969 -0.37990736913969
21 -0.36835409332874 -0.36835409332874
22 -0.35028060352914 -0.35028060352914
23 -0.32213124105510 -0.32213124105510
24 -0.30936121048509 -0.30936121048509
25 -0.21331418904187 -0.21331418904187
26 -0.20489755812001 -0.20489755812001
27 -0.20097342069292 -0.20097342069292
28 -0.18775184279627 -0.18775184279627
29 -0.17220438361289 -0.17220438361289
30 -0.13119763523942 -0.13119763523942
31 -0.08716825258419 -0.08716825258419
32 -0.07452434673173 -0.07452434673173
33 -0.05689005490642 -0.05689005490642
34 -0.03612057120824 -0.03612057120824
35 0.09072142143979 0.09072142143979
36 0.15189812132922 0.15189812132922
37 0.24925542277433 0.24925542277433
38 0.30976216493101 0.30976216493101
39 0.40097035503393 0.40097035503393
40 0.40968622297879 0.40968622297879
41 0.55212037831743 0.55212037831743
42 0.65067795248789 0.65067795248789
43 2.69996778312152 2.69996778312152
44 2.76352334217029 2.76352334217029
45 3.14901662982058 3.14901662982058
46 3.97454421958169 3.97454421958169
kloop=31
k1= -0.12500 k2= 0.37500 k3= 0.37500
1 -2.40761904090481 -2.40761904090481
2 -2.40754278620782 -2.40754278620782
3 -1.54532466824901 -1.54532466824901
4 -1.54514935070081 -1.54514935070081
5 -1.53132832627253 -1.53132832627253
6 -1.53074887591170 -1.53074887591170
7 -1.53026684746735 -1.53026684746735
8 -1.52977407649711 -1.52977407649711
9 -0.92175345555493 -0.92175345555493
10 -0.91702816172013 -0.91702816172013
11 -0.90321755830411 -0.90321755830411
12 -0.89904282763079 -0.89904282763079
13 -0.46671150674754 -0.46671150674754
14 -0.46320263087858 -0.46320263087858
15 -0.45459867772202 -0.45459867772202
16 -0.44790970338588 -0.44790970338588
17 -0.43103711613291 -0.43103711613291
18 -0.40855013262987 -0.40855013262987
19 -0.39316540452184 -0.39316540452184
20 -0.37815386125557 -0.37815386125557
21 -0.36413495737940 -0.36413495737940
22 -0.35402140103409 -0.35402140103409
23 -0.33635991114199 -0.33635991114199
24 -0.31419082100017 -0.31419082100017
25 -0.22599276855474 -0.22599276855474
26 -0.20154340270282 -0.20154340270282
27 -0.19262231950419 -0.19262231950419
28 -0.18492155638084 -0.18492155638084
29 -0.15291057332193 -0.15291057332193
30 -0.14348979863042 -0.14348979863042
31 -0.10409727350798 -0.10409727350798
32 -0.08597184270736 -0.08597184270736
33 -0.04115004587533 -0.04115004587533
34 -0.02751211230303 -0.02751211230303
35 0.16554088790918 0.16554088790918
36 0.21560482194465 0.21560482194465
37 0.29665618697505 0.29665618697505
38 0.33018136362759 0.33018136362759
39 0.35421001825983 0.35421001825983
40 0.36263733056508 0.36263733056508
41 0.45642861965337 0.45642861965337
42 0.48147740924953 0.48147740924953
43 2.29137515722865 2.29137515722865
44 2.44954359841397 2.44954359841397
45 2.93351253941959 2.93351253941959
46 3.15806361438601 3.15806361438601
***********************************************************
***********************************************************
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 0.04362802 -184.02481209
16 19.68464571 0.02368195 0.03687064 -184.04622903
17 19.68464571 0.00351539 0.00514936 -184.05095237
18 19.68464571 0.00137221 0.00204621 -184.05101224
19 19.68464571 0.00027225 0.00059878 -184.05102083
20 19.68464571 0.00024930 0.00381837 -184.05102146
21 19.68464571 0.00043013 0.00176690 -184.05102315
22 19.68464571 0.00032076 0.00103628 -184.05102477
23 19.68464571 0.00024932 0.00558469 -184.05102329
24 19.68464571 0.00058624 0.00138106 -184.05102604
25 19.68464571 0.00036694 0.00136107 -184.05102855
26 19.68464571 0.00033048 0.00507401 -184.05103152
27 19.68464571 0.00041667 0.00107550 -184.05103291
28 19.68464571 0.00039157 0.00799387 -184.05103505
29 19.68464571 0.00071912 0.00506820 -184.05103111
30 19.68464571 0.00031864 0.00168827 -184.05103626
31 19.68464571 0.00013740 0.00132168 -184.05103712
32 19.68464571 0.00022912 0.00024286 -184.05103703
33 19.68464571 0.00018961 0.00063551 -184.05103711
34 19.68464571 0.00013272 0.00065937 -184.05103759
35 19.68464571 0.00010176 0.00129603 -184.05103740
36 19.68464571 0.00009427 0.00000000 -184.05103743
***********************************************************
***********************************************************
Mulliken populations
***********************************************************
***********************************************************
Total spin moment (muB) 0.000000000
Up spin Down spin Sum Diff
1 Ti 5.531636431 5.531636431 11.063272862 0.000000000
2 Ti 5.531638453 5.531638453 11.063276906 0.000000000
3 O 3.234134295 3.234134295 6.468268590 0.000000000
4 O 3.234220215 3.234220215 6.468440431 0.000000000
5 O 3.234170254 3.234170254 6.468340507 0.000000000
6 O 3.234200352 3.234200352 6.468400704 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 0.993805718 0.993805718 1.987611436 0.000000000
sum over m 0.993805718 0.993805718 1.987611436 0.000000000
s 1 0.152529727 0.152529727 0.305059455 0.000000000
sum over m 0.152529727 0.152529727 0.305059455 0.000000000
sum over m+mul 1.146335445 1.146335445 2.292670890 0.000000000
px 0 0.992114244 0.992114244 1.984228488 0.000000000
py 0 0.992114342 0.992114342 1.984228684 0.000000000
pz 0 0.985169311 0.985169311 1.970338621 0.000000000
sum over m 2.969397897 2.969397897 5.938795793 0.000000000
px 1 0.071995517 0.071995517 0.143991035 0.000000000
py 1 0.071994446 0.071994446 0.143988892 0.000000000
pz 1 0.056966970 0.056966970 0.113933939 0.000000000
sum over m 0.200956933 0.200956933 0.401913866 0.000000000
sum over m+mul 3.170354829 3.170354829 6.340709659 0.000000000
d3z^2-r^2 0 0.205709428 0.205709428 0.411418855 0.000000000
dx^2-y^2 0 0.212678597 0.212678597 0.425357194 0.000000000
dxy 0 0.264116544 0.264116544 0.528233089 0.000000000
dxz 0 0.266223029 0.266223029 0.532446057 0.000000000
dyz 0 0.266218559 0.266218559 0.532437119 0.000000000
sum over m 1.214946157 1.214946157 2.429892313 0.000000000
sum over m+mul 1.214946157 1.214946157 2.429892313 0.000000000
2 Ti Up spin Down spin Sum Diff
multiple
s 0 0.993806368 0.993806368 1.987612736 0.000000000
sum over m 0.993806368 0.993806368 1.987612736 0.000000000
s 1 0.152520043 0.152520043 0.305040085 0.000000000
sum over m 0.152520043 0.152520043 0.305040085 0.000000000
sum over m+mul 1.146326411 1.146326411 2.292652821 0.000000000
px 0 0.992114597 0.992114597 1.984229193 0.000000000
py 0 0.992114719 0.992114719 1.984229438 0.000000000
pz 0 0.985167642 0.985167642 1.970335283 0.000000000
sum over m 2.969396958 2.969396958 5.938793915 0.000000000
px 1 0.071994479 0.071994479 0.143988959 0.000000000
py 1 0.071993713 0.071993713 0.143987426 0.000000000
pz 1 0.056964490 0.056964490 0.113928980 0.000000000
sum over m 0.200952682 0.200952682 0.401905365 0.000000000
sum over m+mul 3.170349640 3.170349640 6.340699280 0.000000000
d3z^2-r^2 0 0.205718457 0.205718457 0.411436914 0.000000000
dx^2-y^2 0 0.212685227 0.212685227 0.425370454 0.000000000
dxy 0 0.264121778 0.264121778 0.528243556 0.000000000
dxz 0 0.266220991 0.266220991 0.532441982 0.000000000
dyz 0 0.266215950 0.266215950 0.532431899 0.000000000
sum over m 1.214962403 1.214962403 2.429924805 0.000000000
sum over m+mul 1.214962403 1.214962403 2.429924805 0.000000000
3 O Up spin Down spin Sum Diff
multiple
s 0 0.910062927 0.910062927 1.820125855 0.000000000
sum over m 0.910062927 0.910062927 1.820125855 0.000000000
s 1 -0.003994531 -0.003994531 -0.007989063 0.000000000
sum over m -0.003994531 -0.003994531 -0.007989063 0.000000000
sum over m+mul 0.906068396 0.906068396 1.812136792 0.000000000
px 0 0.774887662 0.774887662 1.549775325 0.000000000
py 0 0.774901770 0.774901770 1.549803540 0.000000000
pz 0 0.778276467 0.778276467 1.556552933 0.000000000
sum over m 2.328065899 2.328065899 4.656131798 0.000000000
sum over m+mul 2.328065899 2.328065899 4.656131798 0.000000000
4 O Up spin Down spin Sum Diff
multiple
s 0 0.909971153 0.909971153 1.819942307 0.000000000
sum over m 0.909971153 0.909971153 1.819942307 0.000000000
s 1 -0.003994937 -0.003994937 -0.007989874 0.000000000
sum over m -0.003994937 -0.003994937 -0.007989874 0.000000000
sum over m+mul 0.905976216 0.905976216 1.811952432 0.000000000
px 0 0.775033308 0.775033308 1.550066617 0.000000000
py 0 0.775021164 0.775021164 1.550042329 0.000000000
pz 0 0.778189526 0.778189526 1.556379053 0.000000000
sum over m 2.328243999 2.328243999 4.656487998 0.000000000
sum over m+mul 2.328243999 2.328243999 4.656487998 0.000000000
5 O Up spin Down spin Sum Diff
multiple
s 0 0.910036925 0.910036925 1.820073849 0.000000000
sum over m 0.910036925 0.910036925 1.820073849 0.000000000
s 1 -0.003995779 -0.003995779 -0.007991558 0.000000000
sum over m -0.003995779 -0.003995779 -0.007991558 0.000000000
sum over m+mul 0.906041146 0.906041146 1.812082291 0.000000000
px 0 0.774902697 0.774902697 1.549805394 0.000000000
py 0 0.774910512 0.774910512 1.549821024 0.000000000
pz 0 0.778315899 0.778315899 1.556631798 0.000000000
sum over m 2.328129108 2.328129108 4.656258216 0.000000000
sum over m+mul 2.328129108 2.328129108 4.656258216 0.000000000
6 O Up spin Down spin Sum Diff
multiple
s 0 0.909997121 0.909997121 1.819994242 0.000000000
sum over m 0.909997121 0.909997121 1.819994242 0.000000000
s 1 -0.003993757 -0.003993757 -0.007987514 0.000000000
sum over m -0.003993757 -0.003993757 -0.007987514 0.000000000
sum over m+mul 0.906003364 0.906003364 1.812006728 0.000000000
px 0 0.775022122 0.775022122 1.550044244 0.000000000
py 0 0.775015421 0.775015421 1.550030841 0.000000000
pz 0 0.778159446 0.778159446 1.556318891 0.000000000
sum over m 2.328196988 2.328196988 4.656393976 0.000000000
sum over m+mul 2.328196988 2.328196988 4.656393976 0.000000000
***********************************************************
***********************************************************
Dipole moment (Debye)
***********************************************************
***********************************************************
Absolute D 0.70172362
Dx Dy Dz
Total -0.32642460 0.03502451 0.62019054
Core 256.41228655 268.65468678 183.24261427
Electron -256.73871114 -268.61966227 -182.62242373
Back ground -0.00000000 -0.00000000 -0.00000000
***********************************************************
***********************************************************
xyz-coordinates (Ang) and forces (Hartree/Bohr)
***********************************************************
***********************************************************
<coordinates.forces
6
1 Ti -0.03877 0.01652 0.05949 0.000068934942 -0.000032267551 -0.000009856675
2 Ti 2.25861 2.31410 1.54083 -0.000094268090 0.000061569356 -0.000073215433
3 O 1.35961 1.40985 0.05007 0.000060577501 0.000046856530 0.000002744495
4 O -1.42767 -1.37759 0.04994 0.000030140659 0.000047700072 0.000027582110
5 O 3.65649 0.92054 1.52890 0.000011630402 -0.000046303405 0.000043554711
6 O 0.86915 3.70803 1.52880 -0.000003780468 -0.000067329233 0.000037501396
coordinates.forces>
***********************************************************
***********************************************************
Fractional coordinates of the final structure
***********************************************************
***********************************************************
1 Ti 0.99156101324090 0.00359559209413 0.02011054233898
2 Ti 0.49167154594796 0.50375089682670 0.52088076055204
3 O 0.29597161317846 0.30690740153839 0.01692501170030
4 O 0.68921237831418 0.70011595853333 0.01688290129167
5 O 0.79597353468267 0.20039121323727 0.51684816423565
6 O 0.18920435343933 0.80719321873596 0.51681531902204
***********************************************************
***********************************************************
Computational Time (second)
***********************************************************
***********************************************************
Elapsed.Time. 577.624
Min_ID Min_Time Max_ID Max_Time
Total Computational Time = 8 577.615 0 577.624
readfile = 8 4.516 0 4.521
truncation = 0 0.000 0 0.000
MD_pac = 0 0.016 9 0.019
OutData = 14 0.000 0 0.004
DFT = 1 557.757 9 558.853
*** In DFT ***
Set_OLP_Kin = 9 2.026 1 51.114
Set_Nonlocal = 1 90.708 9 139.797
Set_ProExpn_VNA = 9 67.109 1 119.352
Set_Hamiltonian = 2 78.450 8 78.543
Poisson = 13 0.090 12 0.092
Diagonalization = 8 11.813 10 11.905
Mixing_DM = 0 0.350 3 0.350
Force = 0 76.895 15 76.895
Total_Energy = 15 64.093 0 64.096
Set_Aden_Grid = 1 1.159 6 53.376
Set_Orbitals_Grid = 15 0.000 1 11.039
Set_Density_Grid = 8 51.971 1 52.007
RestartFileDFT = 10 0.063 2 6.150
Mulliken_Charge = 14 0.067 2 0.068
FFT(2D)_Density = 13 0.113 3 0.117
Others = 3 0.258 9 12.549
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