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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 18:18:52 2016
***********************************************************
***********************************************************
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Benzene
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
H H5.0-s1 H_CA13
C C5.0-s1p1 C_CA13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 12
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 C 0.570331 1.275019 0.0000000 2.0 2.0
2 C 1.389391 0.143589 0.0000000 2.0 2.0
3 C 0.819041 -1.131441 0.0000000 2.0 2.0
4 C -0.570339 -1.275021 0.0000000 2.0 2.0
5 C -1.389389 -0.143591 0.0000000 2.0 2.0
6 C -0.819039 1.131439 0.0000000 2.0 2.0
7 H 1.020761 2.281989 0.0000000 0.5 0.5
8 H 2.486651 0.256999 0.0000000 0.5 0.5
9 H 1.465881 -2.025001 0.0000000 0.5 0.5
10 H -1.020759 -2.281991 0.0000000 0.5 0.5
11 H -2.486649 -0.257001 0.0000000 0.5 0.5
12 H -1.465879 2.025009 0.0000000 0.5 0.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
13.0 0.0 0.0
0.0 13.0 0.0
0.0 0.0 7.0
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization Off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band
scf.Kgrid 1 1 1 # means 4x4x4
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.30 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.400 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
MD.maxIter 1 # 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 = 200.0000
Used cutoff energy (Ryd) for 3D-grids = 205.1405, 205.1405, 203.0526
Num. of grids of a-, b-, and c-axes = 112, 112, 60
Num.Grid1. 112
Num.Grid2. 112
Num.Grid3. 60
Cell_Volume = 7983.277982894209 (Bohr^3)
GridVol = 0.010607033885 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
gtv_a = 0.219343195103, 0.000000000000, 0.000000000000
gtv_b = 0.000000000000, 0.219343195103, 0.000000000000
gtv_c = 0.000000000000, 0.000000000000, 0.220468032001
|gtv_a| = 0.219343195103
|gtv_b| = 0.219343195103
|gtv_c| = 0.220468032001
***********************************************************
***********************************************************
***********************************************************
***********************************************************
SCF history at MD= 1
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -11.807087965685
SCF= 2 NormRD= 1.812137268648 Uele= -12.281188255887
SCF= 3 NormRD= 1.179545748086 Uele= -18.453719725612
SCF= 4 NormRD= 0.991005702620 Uele= -18.212665837341
SCF= 5 NormRD= 0.269366427837 Uele= -16.422350905368
SCF= 6 NormRD= 0.085294615504 Uele= -15.939028795327
SCF= 7 NormRD= 0.013940119035 Uele= -15.762689363080
SCF= 8 NormRD= 0.000432494761 Uele= -15.761114206024
SCF= 9 NormRD= 0.000041636876 Uele= -15.760835299661
SCF= 10 NormRD= 0.000030036148 Uele= -15.760905033520
SCF= 11 NormRD= 0.000002030240 Uele= -15.760907379201
SCF= 12 NormRD= 0.000001351631 Uele= -15.760906658715
SCF= 13 NormRD= 0.000000006367 Uele= -15.760906285769
SCF= 14 NormRD= 0.000000002436 Uele= -15.760906279840
SCF= 15 NormRD= 0.000000001759 Uele= -15.760906280353
*******************************************************
Total energy (Hartree) at MD = 1
*******************************************************
Uele. -15.760906280353
Ukin. 24.572738781367
UH0. -131.905756072661
UH1. 0.377895405452
Una. -18.783571420156
Unl. -1.949464098545
Uxc0. -6.373621509081
Uxc1. -6.373621509081
Ucore. 102.688243958898
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -37.747156463809
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 = 30.00000000000000
HOMO = 15
Eigenvalues
Up-spin Down-spin
1 -0.87457456118484 -0.87457456118484
2 -0.77168545869874 -0.77168545869874
3 -0.77168274992616 -0.77168274992616
4 -0.62412931414107 -0.62412931414107
5 -0.62412215874823 -0.62412215874823
6 -0.53717187617601 -0.53717187617601
7 -0.49215305904457 -0.49215305904457
8 -0.47467684893672 -0.47467684893672
9 -0.45825769183088 -0.45825769183088
10 -0.45825640817948 -0.45825640817948
11 -0.40056978550631 -0.40056978550631
12 -0.39024611084504 -0.39024611084504
13 -0.39022919941192 -0.39022919941192
14 -0.30635002288186 -0.30635002288186
15 -0.30634789466470 -0.30634789466470
16 -0.11342907152261 -0.11342907152261
17 -0.11342358442671 -0.11342358442671
18 0.03323271959476 0.03323271959476
19 0.09891774799045 0.09891774799045
20 0.16157788150694 0.16157788150694
21 0.16159241394809 0.16159241394809
22 0.23738072315620 0.23738072315620
23 0.24737559357069 0.24737559357069
24 0.24737950918972 0.24737950918972
25 0.34446113609156 0.34446113609156
26 0.34448304935865 0.34448304935865
27 0.38210315772278 0.38210315772278
28 0.38212412660916 0.38212412660916
29 0.53699760297424 0.53699760297424
30 0.58683574233120 0.58683574233120
***********************************************************
***********************************************************
Mulliken populations
***********************************************************
***********************************************************
Total spin moment (muB) 0.000000000
Up spin Down spin Sum Diff
1 C 2.140047997 2.140047997 4.280095993 0.000000000
2 C 2.140042601 2.140042601 4.280085202 0.000000000
3 C 2.140036109 2.140036109 4.280072217 0.000000000
4 C 2.140048544 2.140048544 4.280097088 0.000000000
5 C 2.140043254 2.140043254 4.280086508 0.000000000
6 C 2.140035939 2.140035939 4.280071878 0.000000000
7 H 0.359949117 0.359949117 0.719898235 0.000000000
8 H 0.359960648 0.359960648 0.719921297 0.000000000
9 H 0.359963218 0.359963218 0.719926436 0.000000000
10 H 0.359948746 0.359948746 0.719897492 0.000000000
11 H 0.359960376 0.359960376 0.719920752 0.000000000
12 H 0.359963451 0.359963451 0.719926903 0.000000000
Sum of MulP: up = 15.00000 down = 15.00000
total= 30.00000 ideal(neutral)= 30.00000
Decomposed Mulliken populations
1 C Up spin Down spin Sum Diff
multiple
s 0 0.541876496 0.541876496 1.083752991 0.000000000
sum over m 0.541876496 0.541876496 1.083752991 0.000000000
sum over m+mul 0.541876496 0.541876496 1.083752991 0.000000000
px 0 0.521833261 0.521833261 1.043666523 0.000000000
py 0 0.576341640 0.576341640 1.152683279 0.000000000
pz 0 0.499996600 0.499996600 0.999993200 0.000000000
sum over m 1.598171501 1.598171501 3.196343002 0.000000000
sum over m+mul 1.598171501 1.598171501 3.196343002 0.000000000
2 C Up spin Down spin Sum Diff
multiple
s 0 0.541879215 0.541879215 1.083758430 0.000000000
sum over m 0.541879215 0.541879215 1.083758430 0.000000000
sum over m+mul 0.541879215 0.541879215 1.083758430 0.000000000
px 0 0.589102412 0.589102412 1.178204823 0.000000000
py 0 0.509057000 0.509057000 1.018113999 0.000000000
pz 0 0.500003975 0.500003975 1.000007950 0.000000000
sum over m 1.598163386 1.598163386 3.196326772 0.000000000
sum over m+mul 1.598163386 1.598163386 3.196326772 0.000000000
3 C Up spin Down spin Sum Diff
multiple
s 0 0.541875986 0.541875986 1.083751972 0.000000000
sum over m 0.541875986 0.541875986 1.083751972 0.000000000
sum over m+mul 0.541875986 0.541875986 1.083751972 0.000000000
px 0 0.536319944 0.536319944 1.072639889 0.000000000
py 0 0.561841098 0.561841098 1.123682196 0.000000000
pz 0 0.499999080 0.499999080 0.999998161 0.000000000
sum over m 1.598160123 1.598160123 3.196320246 0.000000000
sum over m+mul 1.598160123 1.598160123 3.196320246 0.000000000
4 C Up spin Down spin Sum Diff
multiple
s 0 0.541877170 0.541877170 1.083754339 0.000000000
sum over m 0.541877170 0.541877170 1.083754339 0.000000000
sum over m+mul 0.541877170 0.541877170 1.083754339 0.000000000
px 0 0.521831950 0.521831950 1.043663899 0.000000000
py 0 0.576342598 0.576342598 1.152685196 0.000000000
pz 0 0.499996827 0.499996827 0.999993654 0.000000000
sum over m 1.598171374 1.598171374 3.196342749 0.000000000
sum over m+mul 1.598171374 1.598171374 3.196342749 0.000000000
5 C Up spin Down spin Sum Diff
multiple
s 0 0.541878049 0.541878049 1.083756098 0.000000000
sum over m 0.541878049 0.541878049 1.083756098 0.000000000
sum over m+mul 0.541878049 0.541878049 1.083756098 0.000000000
px 0 0.589103125 0.589103125 1.178206250 0.000000000
py 0 0.509057848 0.509057848 1.018115696 0.000000000
pz 0 0.500004231 0.500004231 1.000008463 0.000000000
sum over m 1.598165205 1.598165205 3.196330410 0.000000000
sum over m+mul 1.598165205 1.598165205 3.196330410 0.000000000
6 C Up spin Down spin Sum Diff
multiple
s 0 0.541874813 0.541874813 1.083749627 0.000000000
sum over m 0.541874813 0.541874813 1.083749627 0.000000000
sum over m+mul 0.541874813 0.541874813 1.083749627 0.000000000
px 0 0.536320502 0.536320502 1.072641003 0.000000000
py 0 0.561841338 0.561841338 1.123682675 0.000000000
pz 0 0.499999286 0.499999286 0.999998573 0.000000000
sum over m 1.598161126 1.598161126 3.196322251 0.000000000
sum over m+mul 1.598161126 1.598161126 3.196322251 0.000000000
7 H Up spin Down spin Sum Diff
multiple
s 0 0.359949117 0.359949117 0.719898235 0.000000000
sum over m 0.359949117 0.359949117 0.719898235 0.000000000
sum over m+mul 0.359949117 0.359949117 0.719898235 0.000000000
8 H Up spin Down spin Sum Diff
multiple
s 0 0.359960648 0.359960648 0.719921297 0.000000000
sum over m 0.359960648 0.359960648 0.719921297 0.000000000
sum over m+mul 0.359960648 0.359960648 0.719921297 0.000000000
9 H Up spin Down spin Sum Diff
multiple
s 0 0.359963218 0.359963218 0.719926436 0.000000000
sum over m 0.359963218 0.359963218 0.719926436 0.000000000
sum over m+mul 0.359963218 0.359963218 0.719926436 0.000000000
10 H Up spin Down spin Sum Diff
multiple
s 0 0.359948746 0.359948746 0.719897492 0.000000000
sum over m 0.359948746 0.359948746 0.719897492 0.000000000
sum over m+mul 0.359948746 0.359948746 0.719897492 0.000000000
11 H Up spin Down spin Sum Diff
multiple
s 0 0.359960376 0.359960376 0.719920752 0.000000000
sum over m 0.359960376 0.359960376 0.719920752 0.000000000
sum over m+mul 0.359960376 0.359960376 0.719920752 0.000000000
12 H Up spin Down spin Sum Diff
multiple
s 0 0.359963451 0.359963451 0.719926903 0.000000000
sum over m 0.359963451 0.359963451 0.719926903 0.000000000
sum over m+mul 0.359963451 0.359963451 0.719926903 0.000000000
***********************************************************
***********************************************************
Dipole moment (Debye)
***********************************************************
***********************************************************
Absolute D 0.00001883
Dx Dy Dz
Total 0.00001166 0.00001478 -0.00000000
Core -0.00004803 -0.00009606 0.00000000
Electron 0.00005969 0.00011085 -0.00000000
Back ground -0.00000000 0.00000000 -0.00000000
***********************************************************
***********************************************************
xyz-coordinates (Ang) and forces (Hartree/Bohr)
***********************************************************
***********************************************************
<coordinates.forces
12
1 C 0.57033 1.27502 0.00000 0.000385415278 0.000938269128 0.000000000000
2 C 1.38939 0.14359 0.00000 0.001095348528 0.000271997090 0.000000000000
3 C 0.81904 -1.13144 0.00000 0.000662275713 -0.000741194861 -0.000000000000
4 C -0.57034 -1.27502 0.00000 -0.000370773194 -0.000937162339 0.000000000000
5 C -1.38939 -0.14359 0.00000 -0.001100147129 -0.000269936332 -0.000000000000
6 C -0.81904 1.13144 0.00000 -0.000674601265 0.000747347254 -0.000000000000
7 H 1.02076 2.28199 0.00000 0.026528033392 0.059377626431 0.000000000000
8 H 2.48665 0.25700 0.00000 0.064669578118 0.006693732566 -0.000000000000
9 H 1.46588 -2.02500 0.00000 0.038103988075 -0.052660284200 -0.000000000000
10 H -1.02076 -2.28199 0.00000 -0.026529662440 -0.059381016454 0.000000000000
11 H -2.48665 -0.25700 0.00000 -0.064669612310 -0.006693383383 -0.000000000000
12 H -1.46588 2.02501 0.00000 -0.038099937131 0.052654038993 0.000000000000
coordinates.forces>
***********************************************************
***********************************************************
Fractional coordinates of the final structure
***********************************************************
***********************************************************
1 C 0.04387161538462 0.09807838461538 0.00000000000000
2 C 0.10687623076923 0.01104530769231 0.00000000000000
3 C 0.06300315384615 0.91296607692308 0.00000000000000
4 C 0.95612776923077 0.90192146153846 0.00000000000000
5 C 0.89312392307692 0.98895453846154 0.00000000000000
6 C 0.93699700000000 0.08703376923077 0.00000000000000
7 H 0.07852007692308 0.17553761538462 0.00000000000000
8 H 0.19128084615385 0.01976915384615 0.00000000000000
9 H 0.11276007692308 0.84423069230769 0.00000000000000
10 H 0.92148007692308 0.82446223076923 0.00000000000000
11 H 0.80871930769231 0.98023069230769 0.00000000000000
12 H 0.88724007692308 0.15576992307692 0.00000000000000
***********************************************************
***********************************************************
Computational Time (second)
***********************************************************
***********************************************************
Elapsed.Time. 18.216
Min_ID Min_Time Max_ID Max_Time
Total Computational Time = 0 18.216 0 18.216
readfile = 0 6.324 0 6.324
truncation = 0 0.000 0 0.000
MD_pac = 0 0.000 0 0.000
OutData = 0 1.613 0 1.613
DFT = 0 9.421 0 9.421
*** In DFT ***
Set_OLP_Kin = 0 0.322 0 0.322
Set_Nonlocal = 0 0.812 0 0.812
Set_ProExpn_VNA = 0 0.665 0 0.665
Set_Hamiltonian = 0 1.374 0 1.374
Poisson = 0 1.309 0 1.309
Diagonalization = 0 0.023 0 0.023
Mixing_DM = 0 0.003 0 0.003
Force = 0 1.230 0 1.230
Total_Energy = 0 2.252 0 2.252
Set_Aden_Grid = 0 0.108 0 0.108
Set_Orbitals_Grid = 0 0.155 0 0.155
Set_Density_Grid = 0 1.155 0 1.155
RestartFileDFT = 0 0.007 0 0.007
Mulliken_Charge = 0 0.001 0 0.001
FFT(2D)_Density = 0 0.000 0 0.000
Others = 0 0.006 0 0.006
|
