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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 18:26:45 2016
***********************************************************
***********************************************************
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name H2O
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# restart using *.rst
#
scf.restart off # on|off, default=off
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
H H6.0-s1p1 H_CA13
O O6.0-s1p1 O_CA13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 3
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 O 0.000 0.000 0.000 3.0 3.0
2 H 0.757 0.586 0.000 0.5 0.5
3 H -0.757 0.586 0.000 0.5 0.5
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 LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 100.0 # default=300 (K)
scf.energycutoff 150.0 # 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 0.10 # 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-10 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type opt # Nomd|Opt|NVE|NVT_VS|NVT_NH
# Constraint_Opt|DIIS2|Constraint_DIIS2
MD.maxIter 2 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 1.0e-14 # default=1.0e-4 (Hartree/bohr)
MD.Opt.DIIS_Mixing 0.01 # default=0.5
***********************************************************
***********************************************************
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 = 64, 60, 54
Num.Grid1. 64
Num.Grid2. 60
Num.Grid3. 54
Cell_Volume = 3499.720575024559 (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
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -5.178671411001
SCF= 2 NormRD= 0.825059031093 Uele= -4.478565347768
SCF= 3 NormRD= 0.457154952150 Uele= -4.002202802491
SCF= 4 NormRD= 0.379246615569 Uele= -3.781376356592
SCF= 5 NormRD= 0.058753056119 Uele= -4.417478625260
SCF= 6 NormRD= 0.022753249050 Uele= -4.292761983599
SCF= 7 NormRD= 0.010544734322 Uele= -4.283417267909
SCF= 8 NormRD= 0.000298704076 Uele= -4.294930357104
SCF= 9 NormRD= 0.000032264623 Uele= -4.294873051398
SCF= 10 NormRD= 0.000001908479 Uele= -4.294943122351
SCF= 11 NormRD= 0.000000238258 Uele= -4.294945591883
SCF= 12 NormRD= 0.000000012263 Uele= -4.294945333200
SCF= 13 NormRD= 0.000000000085 Uele= -4.294945308717
SCF= 14 NormRD= 0.000000000001 Uele= -4.294945308584
SCF= 15 NormRD= 0.000000000000 Uele= -4.294945308586
*******************************************************
Total energy (Hartree) at MD = 1
*******************************************************
Uele. -4.294945308586
Ukin. 12.539346497161
UH0. -20.135991826795
UH1. 0.048769426940
Una. -15.707493896776
Unl. 3.365929069121
Uxc0. -2.214126112615
Uxc1. -2.214126112615
Ucore. 6.982816022051
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -17.334876933527
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) 0.000000000000
***********************************************************
***********************************************************
SCF history at MD= 2
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -3.957206161687
SCF= 2 NormRD= 0.203676157683 Uele= -4.433873440820
SCF= 3 NormRD= 0.044943400422 Uele= -4.059343689053
SCF= 4 NormRD= 0.008896903716 Uele= -4.128771379687
SCF= 5 NormRD= 0.004278494523 Uele= -4.110212700800
SCF= 6 NormRD= 0.001503526955 Uele= -4.109226148177
SCF= 7 NormRD= 0.000140650748 Uele= -4.111556447413
SCF= 8 NormRD= 0.000002202727 Uele= -4.111747755382
SCF= 9 NormRD= 0.000000082959 Uele= -4.111745698950
SCF= 10 NormRD= 0.000000006816 Uele= -4.111745581554
SCF= 11 NormRD= 0.000000000380 Uele= -4.111745590845
SCF= 12 NormRD= 0.000000000004 Uele= -4.111745591435
SCF= 13 NormRD= 0.000000000000 Uele= -4.111745591429
*******************************************************
Total energy (Hartree) at MD = 2
*******************************************************
Uele. -4.111745591429
Ukin. 12.244505522646
UH0. -19.813198680551
UH1. 0.046092839486
Una. -15.159152078737
Unl. 3.336295797664
Uxc0. -2.178548677656
Uxc1. -2.178548677656
Ucore. 6.354236414149
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -17.348317540656
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 = 8.00000000000000
HOMO = 4
Eigenvalues
Up-spin Down-spin
1 -0.92980078043826 -0.92980078043826
2 -0.48821100732330 -0.48821100732330
3 -0.35282019190112 -0.35282019190112
4 -0.28504081605176 -0.28504081605176
5 -0.00127952364519 -0.00127952364519
6 0.04288569758255 0.04288569758255
7 0.20121503648114 0.20121503648114
8 0.22851030446251 0.22851030446251
9 0.29476583120473 0.29476583120473
10 0.34631424372903 0.34631424372903
11 0.50350291854626 0.50350291854626
12 0.59043289265699 0.59043289265699
***********************************************************
***********************************************************
History of geometry optimization
***********************************************************
***********************************************************
MD_iter SD_scaling |Maximum force| Maximum step Utot
(Hartree/Bohr) (Ang) (Hartree)
1 1.25981732 0.09080272 0.06053515 -17.33487693
2 1.25981732 0.01550311 0.01033540 -17.34831754
***********************************************************
***********************************************************
Mulliken populations
***********************************************************
***********************************************************
Total spin moment (muB) 0.000000000
Up spin Down spin Sum Diff
1 O 3.269049544 3.269049544 6.538099087 0.000000000
2 H 0.365475228 0.365475228 0.730950456 0.000000000
3 H 0.365475228 0.365475228 0.730950457 0.000000000
Sum of MulP: up = 4.00000 down = 4.00000
total= 8.00000 ideal(neutral)= 8.00000
Decomposed Mulliken populations
1 O Up spin Down spin Sum Diff
multiple
s 0 0.909592851 0.909592851 1.819185702 0.000000000
sum over m 0.909592851 0.909592851 1.819185702 0.000000000
sum over m+mul 0.909592851 0.909592851 1.819185702 0.000000000
px 0 0.655837492 0.655837492 1.311674985 0.000000000
py 0 0.774699849 0.774699849 1.549399698 0.000000000
pz 0 0.928919351 0.928919351 1.857838701 0.000000000
sum over m 2.359456692 2.359456692 4.718913385 0.000000000
sum over m+mul 2.359456692 2.359456692 4.718913385 0.000000000
2 H Up spin Down spin Sum Diff
multiple
s 0 0.330260796 0.330260796 0.660521592 0.000000000
sum over m 0.330260796 0.330260796 0.660521592 0.000000000
sum over m+mul 0.330260796 0.330260796 0.660521592 0.000000000
px 0 -0.031845388 -0.031845388 -0.063690776 0.000000000
py 0 0.031519496 0.031519496 0.063038992 0.000000000
pz 0 0.035540325 0.035540325 0.071080649 0.000000000
sum over m 0.035214432 0.035214432 0.070428865 0.000000000
sum over m+mul 0.035214432 0.035214432 0.070428865 0.000000000
3 H Up spin Down spin Sum Diff
multiple
s 0 0.330260796 0.330260796 0.660521592 0.000000000
sum over m 0.330260796 0.330260796 0.660521592 0.000000000
sum over m+mul 0.330260796 0.330260796 0.660521592 0.000000000
px 0 -0.031845388 -0.031845388 -0.063690776 0.000000000
py 0 0.031519496 0.031519496 0.063038992 0.000000000
pz 0 0.035540325 0.035540325 0.071080649 0.000000000
sum over m 0.035214432 0.035214432 0.070428865 0.000000000
sum over m+mul 0.035214432 0.035214432 0.070428865 0.000000000
***********************************************************
***********************************************************
Dipole moment (Debye)
***********************************************************
***********************************************************
Absolute D 1.97377856
Dx Dy Dz
Total -0.00000000 1.97377856 -0.00000000
Core 0.00000000 4.22092276 -0.00000000
Electron -0.00000000 -2.24714420 -0.00000000
Back ground -0.00000000 -0.00000000 -0.00000000
***********************************************************
***********************************************************
xyz-coordinates (Ang) and forces (Hartree/Bohr)
***********************************************************
***********************************************************
<coordinates.forces
3
1 O 0.00000 -0.05849 -0.00000 -0.000000000037 0.015503107048 0.000000000000
2 H 0.81021 0.61487 0.00000 0.008174366014 -0.007353122529 -0.000000000000
3 H -0.81021 0.61487 0.00000 -0.008174366005 -0.007353122536 0.000000000000
coordinates.forces>
***********************************************************
***********************************************************
Fractional coordinates of the final structure
***********************************************************
***********************************************************
1 O 0.00000000000026 0.99281778632382 -0.00000000000000
2 H 0.09326369522770 0.07549657457461 0.00000000000000
3 H 0.90673630477216 0.07549657457535 0.00000000000000
***********************************************************
***********************************************************
Computational Time (second)
***********************************************************
***********************************************************
Elapsed.Time. 10.315
Min_ID Min_Time Max_ID Max_Time
Total Computational Time = 0 10.315 0 10.315
readfile = 0 6.259 0 6.259
truncation = 0 0.000 0 0.000
MD_pac = 0 0.000 0 0.000
OutData = 0 0.486 0 0.486
DFT = 0 3.245 0 3.245
*** In DFT ***
Set_OLP_Kin = 0 0.152 0 0.152
Set_Nonlocal = 0 0.083 0 0.083
Set_ProExpn_VNA = 0 0.261 0 0.261
Set_Hamiltonian = 0 0.579 0 0.579
Poisson = 0 0.523 0 0.523
Diagonalization = 0 0.016 0 0.016
Mixing_DM = 0 0.001 0 0.001
Force = 0 0.661 0 0.661
Total_Energy = 0 0.345 0 0.345
Set_Aden_Grid = 0 0.060 0 0.060
Set_Orbitals_Grid = 0 0.087 0 0.087
Set_Density_Grid = 0 0.465 0 0.465
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 0.005 0 0.005
|
