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|
***********************************************************
***********************************************************
This calculation was performed by OpenMX Ver. 3.7.33
using 1 MPI processes and 1 OpenMP threads.
Sun Mar 27 18:21:58 2016
***********************************************************
***********************************************************
#
# orbital and geometry optimizations of a carbon monoxide
# molecule by the LDA and the cluster method
#
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name CO
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
O O6.0-s2>1p2>1 O_PBE13
C C6.0-s2>1p2>1 C_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 O 0.000 0.000 0.000 3.0 3.0
2 C 1.600 0.000 0.000 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
#<Atoms.UnitVectors
# 10.0 0.0 0.0
# 0.0 10.0 0.0
# 0.0 0.0 10.0
#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 500.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 50 # default=40
scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band
scf.Kgrid 1 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.300 # default=0.40
scf.Mixing.History 6 # default=5
scf.Mixing.StartPulay 6 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
#
# Orbital Optimization
#
orbitalOpt.Method atoms # Off|Unrestricted|Restricted
orbitalOpt.InitCoes Symmetrical # Symmetrical|Free
orbitalOpt.initPrefactor 0.1 # default=0.1
orbitalOpt.scf.maxIter 40 # default=12
orbitalOpt.Opt.maxIter 5 # default=5
orbitalOpt.per.MDIter 2 # default=1000000
orbitalOpt.criterion 1.0e-4 # default=1.0e-4 (Hartree/borh)
#
# output of contracted orbitals
#
CntOrb.fileout off # on|off, default=off
Num.CntOrb.Atoms 1 # default=1
<Atoms.Cont.Orbitals
1
Atoms.Cont.Orbitals>
#
# MD or Geometry Optimization
#
MD.Type opt # Nomd|Opt|NVE|NVT_VS|NVT_NH
MD.maxIter 3 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
***********************************************************
***********************************************************
Required cutoff energy (Ryd) for 3D-grids = 150.0000
Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010
Num. of grids of a-, b-, and c-axes = 70, 54, 54
Num.Grid1. 70
Num.Grid2. 54
Num.Grid3. 54
Cell_Volume = 3445.037441039801 (Bohr^3)
GridVol = 0.016877510489 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
gtv_a = 0.256509111003, 0.000000000000, 0.000000000000
gtv_b = 0.000000000000, 0.256509111003, 0.000000000000
gtv_c = 0.000000000000, 0.000000000000, 0.256509111003
|gtv_a| = 0.256509111003
|gtv_b| = 0.256509111003
|gtv_c| = 0.256509111003
***********************************************************
***********************************************************
***********************************************************
***********************************************************
SCF history at MD= 1
***********************************************************
***********************************************************
OrbOpt= 1 SCF= 1 NormRD= 1.000000000000 Uele= -4.628744758157
OrbOpt= 1 SCF= 2 NormRD= 2.455872828571 Uele= -5.398588554187
OrbOpt= 1 SCF= 3 NormRD= 2.450554261104 Uele= -5.391402711832
OrbOpt= 1 SCF= 4 NormRD= 0.765622637988 Uele= -5.490939750695
OrbOpt= 1 SCF= 5 NormRD= 1.151028685847 Uele= -4.592684427396
OrbOpt= 1 SCF= 6 NormRD= 0.534743702833 Uele= -4.829014590365
OrbOpt= 1 SCF= 7 NormRD= 0.511609255144 Uele= -4.820328657643
OrbOpt= 1 SCF= 8 NormRD= 0.358991009569 Uele= -5.137444944056
OrbOpt= 1 SCF= 9 NormRD= 0.048594833483 Uele= -5.008863340044
OrbOpt= 1 SCF= 10 NormRD= 0.015460106900 Uele= -5.001935581805
OrbOpt= 1 SCF= 11 NormRD= 0.011196192434 Uele= -5.006733134515
OrbOpt= 1 SCF= 12 NormRD= 0.007354543280 Uele= -5.006107452785
OrbOpt= 1 SCF= 13 NormRD= 0.000804852042 Uele= -5.005016651572
OrbOpt= 1 SCF= 14 NormRD= 0.000065997238 Uele= -5.004856068880
OrbOpt= 1 SCF= 15 NormRD= 0.000001303508 Uele= -5.004846545420
OrbOpt= 1 SCF= 16 NormRD= 0.000000785962 Uele= -5.004845906705
OrbOpt= 1 SCF= 17 NormRD= 0.000000011544 Uele= -5.004846228261
OrbOpt= 1 SCF= 18 NormRD= 0.000000008925 Uele= -5.004846221392
OrbOpt= 1 SCF= 19 NormRD= 0.000000000008 Uele= -5.004846224181
OrbOpt= 2 SCF= 20 NormRD= 0.000000000000 Uele= -5.004846224179
OrbOpt= 2 SCF= 21 NormRD= 0.024654666173 Uele= -4.976104157436
OrbOpt= 2 SCF= 22 NormRD= 0.239201184233 Uele= -4.895774568498
OrbOpt= 2 SCF= 23 NormRD= 0.236397493503 Uele= -4.896477176521
OrbOpt= 2 SCF= 24 NormRD= 0.120340114282 Uele= -4.927868130049
OrbOpt= 2 SCF= 25 NormRD= 0.045583133837 Uele= -4.950814482857
OrbOpt= 2 SCF= 26 NormRD= 0.014184764191 Uele= -4.961200809932
OrbOpt= 2 SCF= 27 NormRD= 0.004994465752 Uele= -4.964384632874
OrbOpt= 2 SCF= 28 NormRD= 0.005196439963 Uele= -4.964694802772
OrbOpt= 2 SCF= 29 NormRD= 0.000422843777 Uele= -4.966248073670
OrbOpt= 2 SCF= 30 NormRD= 0.000025667861 Uele= -4.966396914662
OrbOpt= 2 SCF= 31 NormRD= 0.000000470509 Uele= -4.966403518520
OrbOpt= 2 SCF= 32 NormRD= 0.000000051464 Uele= -4.966403396937
OrbOpt= 2 SCF= 33 NormRD= 0.000000000773 Uele= -4.966403407336
OrbOpt= 3 SCF= 34 NormRD= 0.000000000030 Uele= -4.966403407514
OrbOpt= 3 SCF= 35 NormRD= 0.030946448634 Uele= -4.933238221687
OrbOpt= 3 SCF= 36 NormRD= 0.301229913903 Uele= -4.836423070363
OrbOpt= 3 SCF= 37 NormRD= 0.297618211414 Uele= -4.837260398399
OrbOpt= 3 SCF= 38 NormRD= 0.151678458110 Uele= -4.874504688925
OrbOpt= 3 SCF= 39 NormRD= 0.058503243918 Uele= -4.902352965228
OrbOpt= 3 SCF= 40 NormRD= 0.018854016511 Uele= -4.915356282683
OrbOpt= 3 SCF= 41 NormRD= 0.006965563842 Uele= -4.919472445063
OrbOpt= 3 SCF= 42 NormRD= 0.007970238075 Uele= -4.919547762127
OrbOpt= 3 SCF= 43 NormRD= 0.000361807999 Uele= -4.922086861959
OrbOpt= 3 SCF= 44 NormRD= 0.000039582286 Uele= -4.922206755886
OrbOpt= 3 SCF= 45 NormRD= 0.000001088932 Uele= -4.922216149139
OrbOpt= 3 SCF= 46 NormRD= 0.000000070036 Uele= -4.922215951066
OrbOpt= 3 SCF= 47 NormRD= 0.000000001136 Uele= -4.922215968170
OrbOpt= 4 SCF= 48 NormRD= 0.000000000041 Uele= -4.922215967940
OrbOpt= 4 SCF= 49 NormRD= 0.026522620777 Uele= -4.896980436797
OrbOpt= 4 SCF= 50 NormRD= 0.253736066288 Uele= -4.814452772523
OrbOpt= 4 SCF= 51 NormRD= 0.250760156993 Uele= -4.815185863092
OrbOpt= 4 SCF= 52 NormRD= 0.127775564139 Uele= -4.848059306296
OrbOpt= 4 SCF= 53 NormRD= 0.048712588419 Uele= -4.872238464434
OrbOpt= 4 SCF= 54 NormRD= 0.015307730209 Uele= -4.883289787035
OrbOpt= 4 SCF= 55 NormRD= 0.005426341682 Uele= -4.886705191084
OrbOpt= 4 SCF= 56 NormRD= 0.005610294402 Uele= -4.886865748930
OrbOpt= 4 SCF= 57 NormRD= 0.000161980860 Uele= -4.888722219779
OrbOpt= 4 SCF= 58 NormRD= 0.000007232300 Uele= -4.888774204125
OrbOpt= 4 SCF= 59 NormRD= 0.000000722968 Uele= -4.888774880843
OrbOpt= 4 SCF= 60 NormRD= 0.000000061425 Uele= -4.888774683467
OrbOpt= 4 SCF= 61 NormRD= 0.000000000649 Uele= -4.888774691045
OrbOpt= 5 SCF= 62 NormRD= 0.000000000004 Uele= -4.888774690947
OrbOpt= 5 SCF= 63 NormRD= 0.022247753326 Uele= -4.869490135022
OrbOpt= 5 SCF= 64 NormRD= 0.209354182329 Uele= -4.800414736319
OrbOpt= 5 SCF= 65 NormRD= 0.206956720737 Uele= -4.801040378488
OrbOpt= 5 SCF= 66 NormRD= 0.105307929772 Uele= -4.829434672224
OrbOpt= 5 SCF= 67 NormRD= 0.039572440371 Uele= -4.849981227410
OrbOpt= 5 SCF= 68 NormRD= 0.012098820268 Uele= -4.859145965960
OrbOpt= 5 SCF= 69 NormRD= 0.004110555101 Uele= -4.861904451759
OrbOpt= 5 SCF= 70 NormRD= 0.003789950815 Uele= -4.862107689172
OrbOpt= 5 SCF= 71 NormRD= 0.000118638889 Uele= -4.863387842947
OrbOpt= 5 SCF= 72 NormRD= 0.000021271834 Uele= -4.863413053809
OrbOpt= 5 SCF= 73 NormRD= 0.000000496397 Uele= -4.863419765700
OrbOpt= 5 SCF= 74 NormRD= 0.000000047330 Uele= -4.863419598390
OrbOpt= 5 SCF= 75 NormRD= 0.000000000275 Uele= -4.863419602136
OrbOpt= 6 SCF= 76 NormRD= 0.000000000010 Uele= -4.863419601998
OrbOpt= 6 SCF= 77 NormRD= 0.018486391031 Uele= -4.848494445854
OrbOpt= 6 SCF= 78 NormRD= 0.171392596422 Uele= -4.791169295114
OrbOpt= 6 SCF= 79 NormRD= 0.169474466159 Uele= -4.791695555969
OrbOpt= 6 SCF= 80 NormRD= 0.086052642582 Uele= -4.815908099529
OrbOpt= 6 SCF= 81 NormRD= 0.031849659067 Uele= -4.833172981323
OrbOpt= 6 SCF= 82 NormRD= 0.009479351144 Uele= -4.840688793587
OrbOpt= 6 SCF= 83 NormRD= 0.003093977405 Uele= -4.842892725241
OrbOpt= 6 SCF= 84 NormRD= 0.002515058954 Uele= -4.843103847993
OrbOpt= 6 SCF= 85 NormRD= 0.000163969950 Uele= -4.843945889986
OrbOpt= 6 SCF= 86 NormRD= 0.000015734396 Uele= -4.843986663486
OrbOpt= 6 SCF= 87 NormRD= 0.000000334003 Uele= -4.843991606201
OrbOpt= 6 SCF= 88 NormRD= 0.000000032786 Uele= -4.843991472670
OrbOpt= 6 SCF= 89 NormRD= 0.000000000415 Uele= -4.843991474673
OrbOpt= 6 SCF= 90 NormRD= 0.000000000006 Uele= -4.843991474531
*******************************************************
Total energy (Hartree) at MD = 1
*******************************************************
Uele. -4.843991474531
Ukin. 14.063275510979
UH0. -26.457650043134
UH1. 0.098736840670
Una. -15.440896576666
Unl. 3.273791626418
Uxc0. -2.674541995206
Uxc1. -2.674541995206
Ucore. 7.937658735000
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -21.874167897146
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= 2
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -4.856810346438
SCF= 2 NormRD= 2.202839160029 Uele= -5.100921065903
SCF= 3 NormRD= 1.924740261535 Uele= -4.982098064276
SCF= 4 NormRD= 0.435928940227 Uele= -5.420741486580
SCF= 5 NormRD= 0.398035013755 Uele= -5.171838634022
SCF= 6 NormRD= 0.223044642309 Uele= -5.285908312149
SCF= 7 NormRD= 0.213148593337 Uele= -5.223271155029
SCF= 8 NormRD= 0.072747660232 Uele= -5.299667840117
SCF= 9 NormRD= 0.026072099143 Uele= -5.295300530879
SCF= 10 NormRD= 0.000689270974 Uele= -5.308054936162
SCF= 11 NormRD= 0.000036198762 Uele= -5.308404336605
SCF= 12 NormRD= 0.000014163922 Uele= -5.308405651831
SCF= 13 NormRD= 0.000000321010 Uele= -5.308400959155
SCF= 14 NormRD= 0.000000008214 Uele= -5.308401063464
SCF= 15 NormRD= 0.000000001305 Uele= -5.308401059034
SCF= 16 NormRD= 0.000000000005 Uele= -5.308401059727
*******************************************************
Total energy (Hartree) at MD = 2
*******************************************************
Uele. -5.308401059727
Ukin. 14.120132020529
UH0. -27.476025323880
UH1. 0.108418252514
Una. -15.676014746284
Unl. 3.249527838519
Uxc0. -2.702747206989
Uxc1. -2.702747206989
Ucore. 9.145268240731
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -21.934188131848
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) -0.234375000000
***********************************************************
***********************************************************
SCF history at MD= 3
***********************************************************
***********************************************************
OrbOpt= 1 SCF= 1 NormRD= 1.000000000000 Uele= -5.091647774328
OrbOpt= 1 SCF= 2 NormRD= 1.710268398871 Uele= -5.221522391323
OrbOpt= 1 SCF= 3 NormRD= 1.257343388940 Uele= -5.262682394124
OrbOpt= 1 SCF= 4 NormRD= 0.310111482932 Uele= -5.635471087774
OrbOpt= 1 SCF= 5 NormRD= 0.203078889950 Uele= -5.710196997841
OrbOpt= 1 SCF= 6 NormRD= 0.131388771986 Uele= -5.731585025741
OrbOpt= 1 SCF= 7 NormRD= 0.092086800456 Uele= -5.730014551119
OrbOpt= 1 SCF= 8 NormRD= 0.054714891146 Uele= -5.782504421891
OrbOpt= 1 SCF= 9 NormRD= 0.017179940858 Uele= -5.737152685046
OrbOpt= 1 SCF= 10 NormRD= 0.000275423345 Uele= -5.747846840776
OrbOpt= 1 SCF= 11 NormRD= 0.000033803738 Uele= -5.747843238144
OrbOpt= 1 SCF= 12 NormRD= 0.000010903227 Uele= -5.747839309142
OrbOpt= 1 SCF= 13 NormRD= 0.000000217971 Uele= -5.747836183501
OrbOpt= 1 SCF= 14 NormRD= 0.000000004790 Uele= -5.747836203606
OrbOpt= 1 SCF= 15 NormRD= 0.000000000056 Uele= -5.747836200662
OrbOpt= 2 SCF= 16 NormRD= 0.000000000001 Uele= -5.747836200638
OrbOpt= 2 SCF= 17 NormRD= 0.003296085343 Uele= -5.729697811768
OrbOpt= 2 SCF= 18 NormRD= 0.006216492361 Uele= -5.732270789337
OrbOpt= 2 SCF= 19 NormRD= 0.006186858053 Uele= -5.732252303308
OrbOpt= 2 SCF= 20 NormRD= 0.003092382695 Uele= -5.730319591788
OrbOpt= 2 SCF= 21 NormRD= 0.001068965352 Uele= -5.729041133799
OrbOpt= 2 SCF= 22 NormRD= 0.000404592333 Uele= -5.728570049457
OrbOpt= 2 SCF= 23 NormRD= 0.000285493991 Uele= -5.728467563597
OrbOpt= 2 SCF= 24 NormRD= 0.000217387945 Uele= -5.728638594156
OrbOpt= 2 SCF= 25 NormRD= 0.000000295866 Uele= -5.728499959426
OrbOpt= 2 SCF= 26 NormRD= 0.000000007369 Uele= -5.728499830748
OrbOpt= 2 SCF= 27 NormRD= 0.000000000140 Uele= -5.728499825575
OrbOpt= 3 SCF= 28 NormRD= 0.000000000037 Uele= -5.728499825692
OrbOpt= 3 SCF= 29 NormRD= 0.003296564377 Uele= -5.709634400520
OrbOpt= 3 SCF= 30 NormRD= 0.005567110013 Uele= -5.711414254407
OrbOpt= 3 SCF= 31 NormRD= 0.005540591324 Uele= -5.711397748023
OrbOpt= 3 SCF= 32 NormRD= 0.002772733568 Uele= -5.709670591794
OrbOpt= 3 SCF= 33 NormRD= 0.000978447389 Uele= -5.708530132651
OrbOpt= 3 SCF= 34 NormRD= 0.000410483861 Uele= -5.708111374522
OrbOpt= 3 SCF= 35 NormRD= 0.000304009264 Uele= -5.708024995512
OrbOpt= 3 SCF= 36 NormRD= 0.000305283513 Uele= -5.708262492147
OrbOpt= 3 SCF= 37 NormRD= 0.000000569929 Uele= -5.708068554443
OrbOpt= 3 SCF= 38 NormRD= 0.000000007317 Uele= -5.708068204804
OrbOpt= 3 SCF= 39 NormRD= 0.000000000564 Uele= -5.708068208824
OrbOpt= 4 SCF= 40 NormRD= 0.000000000011 Uele= -5.708068209194
OrbOpt= 4 SCF= 41 NormRD= 0.003298349328 Uele= -5.688391470573
OrbOpt= 4 SCF= 42 NormRD= 0.004711838676 Uele= -5.689160380929
OrbOpt= 4 SCF= 43 NormRD= 0.004689454523 Uele= -5.689146481357
OrbOpt= 4 SCF= 44 NormRD= 0.002352628637 Uele= -5.687688038133
OrbOpt= 4 SCF= 45 NormRD= 0.000864538233 Uele= -5.686728834952
OrbOpt= 4 SCF= 46 NormRD= 0.000419280407 Uele= -5.686379158592
OrbOpt= 4 SCF= 47 NormRD= 0.000324498009 Uele= -5.686315064405
OrbOpt= 4 SCF= 48 NormRD= 0.000445891608 Uele= -5.686654097124
OrbOpt= 4 SCF= 49 NormRD= 0.000000953733 Uele= -5.686372786480
OrbOpt= 4 SCF= 50 NormRD= 0.000000033281 Uele= -5.686372159946
OrbOpt= 4 SCF= 51 NormRD= 0.000000000234 Uele= -5.686372180983
OrbOpt= 5 SCF= 52 NormRD= 0.000000000003 Uele= -5.686372181095
OrbOpt= 5 SCF= 53 NormRD= 0.003310436804 Uele= -5.665789856004
OrbOpt= 5 SCF= 54 NormRD= 0.003571305267 Uele= -5.665245025604
OrbOpt= 5 SCF= 55 NormRD= 0.003554517491 Uele= -5.665234617109
OrbOpt= 5 SCF= 56 NormRD= 0.001795383379 Uele= -5.664130795752
OrbOpt= 5 SCF= 57 NormRD= 0.000727165280 Uele= -5.663413552970
OrbOpt= 5 SCF= 58 NormRD= 0.000431780480 Uele= -5.663157647847
OrbOpt= 5 SCF= 59 NormRD= 0.000343005483 Uele= -5.663127369531
OrbOpt= 5 SCF= 60 NormRD= 0.000621534197 Uele= -5.663590996944
OrbOpt= 5 SCF= 61 NormRD= 0.000001375760 Uele= -5.663202798462
OrbOpt= 5 SCF= 62 NormRD= 0.000000062765 Uele= -5.663201874257
OrbOpt= 5 SCF= 63 NormRD= 0.000000001898 Uele= -5.663201913169
OrbOpt= 5 SCF= 64 NormRD= 0.000000000003 Uele= -5.663201914298
OrbOpt= 6 SCF= 65 NormRD= 0.000000000000 Uele= -5.663201914298
OrbOpt= 6 SCF= 66 NormRD= 0.003354960099 Uele= -5.641614119019
OrbOpt= 6 SCF= 67 NormRD= 0.002053457971 Uele= -5.639321181795
OrbOpt= 6 SCF= 68 NormRD= 0.002039119053 Uele= -5.639312178662
OrbOpt= 6 SCF= 69 NormRD= 0.001066842647 Uele= -5.638670534658
OrbOpt= 6 SCF= 70 NormRD= 0.000588606667 Uele= -5.638286648426
OrbOpt= 6 SCF= 71 NormRD= 0.000422217153 Uele= -5.638177990155
OrbOpt= 6 SCF= 72 NormRD= 0.000305982351 Uele= -5.638218744606
OrbOpt= 6 SCF= 73 NormRD= 0.000199843643 Uele= -5.638172469654
OrbOpt= 6 SCF= 74 NormRD= 0.000002795777 Uele= -5.638297244660
OrbOpt= 6 SCF= 75 NormRD= 0.000000035346 Uele= -5.638295435145
OrbOpt= 6 SCF= 76 NormRD= 0.000000000876 Uele= -5.638295457797
OrbOpt= 6 SCF= 77 NormRD= 0.000000000002 Uele= -5.638295458347
*******************************************************
Total energy (Hartree) at MD = 3
*******************************************************
Uele. -5.638295458347
Ukin. 14.346850552719
UH0. -28.290711366742
UH1. 0.109180652485
Una. -16.057280549794
Unl. 3.209219921414
Uxc0. -2.743262361555
Uxc1. -2.743262361555
Ucore. 10.215684462448
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -21.953581050580
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) -0.234375000000
***********************************************************
***********************************************************
Eigenvalues (Hartree) for SCF KS-eq.
***********************************************************
***********************************************************
Chemical Potential (Hartree) = -0.23437500000000
Number of States = 10.00000000000000
HOMO = 5
Eigenvalues
Up-spin Down-spin
1 -1.09022441247243 -1.09022441247243
2 -0.52010493752996 -0.52010493752996
3 -0.43435799221887 -0.43435799221887
4 -0.43435799221886 -0.43435799221886
5 -0.34010239472879 -0.34010239472879
6 -0.12858243307290 -0.12858243307290
7 -0.12858243307290 -0.12858243307290
8 0.31925995269865 0.31925995269865
***********************************************************
***********************************************************
History of orbital optimization MD= 1
********* Gradient Norm ((Hartree/borh)^2) ********
Required criterion= 0.000100000000
***********************************************************
iter= 1 Gradient Norm= 0.113116622295 Uele= -5.004846224179
iter= 2 Gradient Norm= 0.080573572700 Uele= -4.966403407514
iter= 3 Gradient Norm= 0.050314053234 Uele= -4.922215967940
iter= 4 Gradient Norm= 0.032047053955 Uele= -4.888774690947
iter= 5 Gradient Norm= 0.020751408221 Uele= -4.863419601998
***********************************************************
***********************************************************
History of orbital optimization MD= 3
********* Gradient Norm ((Hartree/borh)^2) ********
Required criterion= 0.000100000000
***********************************************************
iter= 1 Gradient Norm= 0.426627733651 Uele= -5.747836200638
iter= 2 Gradient Norm= 0.379666058348 Uele= -5.728499825692
iter= 3 Gradient Norm= 0.333812737220 Uele= -5.708068209194
iter= 4 Gradient Norm= 0.289250081805 Uele= -5.686372181095
iter= 5 Gradient Norm= 0.246211675795 Uele= -5.663201914298
***********************************************************
***********************************************************
History of geometry optimization
***********************************************************
***********************************************************
MD_iter SD_scaling |Maximum force| Maximum step Utot
(Hartree/Bohr) (Ang) (Hartree)
1 1.25981732 0.17243777 0.10583545 -21.87416790
2 1.25981732 0.10953176 0.07302118 -21.93418813
3 1.25981732 0.02636512 0.01757675 -21.95358105
***********************************************************
***********************************************************
Mulliken populations
***********************************************************
***********************************************************
Total spin moment (muB) 0.000000000
Up spin Down spin Sum Diff
1 O 3.143760043 3.143760043 6.287520087 0.000000000
2 C 1.856239957 1.856239957 3.712479913 0.000000000
Sum of MulP: up = 5.00000 down = 5.00000
total= 10.00000 ideal(neutral)= 10.00000
Decomposed Mulliken populations
1 O Up spin Down spin Sum Diff
multiple
s 0 0.944532895 0.944532895 1.889065791 0.000000000
sum over m 0.944532895 0.944532895 1.889065791 0.000000000
sum over m+mul 0.944532895 0.944532895 1.889065791 0.000000000
px 0 0.741934729 0.741934729 1.483869458 0.000000000
py 0 0.728646210 0.728646210 1.457292419 0.000000000
pz 0 0.728646210 0.728646210 1.457292419 0.000000000
sum over m 2.199227148 2.199227148 4.398454296 0.000000000
sum over m+mul 2.199227148 2.199227148 4.398454296 0.000000000
2 C Up spin Down spin Sum Diff
multiple
s 0 0.884682841 0.884682841 1.769365682 0.000000000
sum over m 0.884682841 0.884682841 1.769365682 0.000000000
sum over m+mul 0.884682841 0.884682841 1.769365682 0.000000000
px 0 0.428849535 0.428849535 0.857699070 0.000000000
py 0 0.271353790 0.271353790 0.542707581 0.000000000
pz 0 0.271353790 0.271353790 0.542707581 0.000000000
sum over m 0.971557116 0.971557116 1.943114231 0.000000000
sum over m+mul 0.971557116 0.971557116 1.943114231 0.000000000
***********************************************************
***********************************************************
Dipole moment (Debye)
***********************************************************
***********************************************************
Absolute D 0.35410783
Dx Dy Dz
Total 0.35410783 0.00000000 0.00000000
Core 32.43205046 0.00000000 0.00000000
Electron -32.07794263 -0.00000000 0.00000000
Back ground -0.00000000 0.00000000 -0.00000000
***********************************************************
***********************************************************
xyz-coordinates (Ang) and forces (Hartree/Bohr)
***********************************************************
***********************************************************
<coordinates.forces
2
1 O 0.17793 0.00000 0.00000 -0.024946884222 -0.000000000009 -0.000000000000
2 C 1.42114 -0.00000 -0.00000 0.026365123006 0.000000000000 0.000000000000
coordinates.forces>
***********************************************************
***********************************************************
Fractional coordinates of the final structure
***********************************************************
***********************************************************
1 O 0.01872631544020 0.00000000000004 0.00000000000000
2 C 0.14956703865804 -0.00000000000001 -0.00000000000000
***********************************************************
***********************************************************
Computational Time (second)
***********************************************************
***********************************************************
Elapsed.Time. 31.526
Min_ID Min_Time Max_ID Max_Time
Total Computational Time = 0 31.526 0 31.526
readfile = 0 7.221 0 7.221
truncation = 0 0.000 0 0.000
MD_pac = 0 0.001 0 0.001
OutData = 0 0.462 0 0.462
DFT = 0 23.453 0 23.453
*** In DFT ***
Set_OLP_Kin = 0 0.242 0 0.242
Set_Nonlocal = 0 0.197 0 0.197
Set_ProExpn_VNA = 0 0.360 0 0.360
Set_Hamiltonian = 0 15.084 0 15.084
Poisson = 0 3.999 0 3.999
Diagonalization = 0 0.057 0 0.057
Mixing_DM = 0 0.003 0 0.003
Force = 0 0.671 0 0.671
Total_Energy = 0 0.436 0 0.436
Set_Aden_Grid = 0 0.070 0 0.070
Set_Orbitals_Grid = 0 0.339 0 0.339
Set_Density_Grid = 0 1.950 0 1.950
RestartFileDFT = 0 0.008 0 0.008
Mulliken_Charge = 0 0.004 0 0.004
FFT(2D)_Density = 0 0.000 0 0.000
Others = 0 0.032 0 0.032
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