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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 18:27:58 2016
***********************************************************
***********************************************************
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Methane
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_PBE13
C C5.0-s1p1 C_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 5
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 C 0.000000 0.000000 0.000000 2.0 2.0
2 H -0.889981 -0.629312 0.000000 0.5 0.5
3 H 0.000000 0.629312 -0.889981 0.5 0.5
4 H 0.000000 0.629312 0.889981 0.5 0.5
5 H 0.889981 -0.629312 0.000000 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 GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 120.0 # default=150 (Ry)
scf.maxIter 100 # 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 0.30 # 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-10 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
# Constraint_Opt|DIIS
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 = 120.0000
Used cutoff energy (Ryd) for 3D-grids = 113.2041, 113.2041, 113.2041
Num. of grids of a-, b-, and c-axes = 64, 64, 64
Num.Grid1. 64
Num.Grid2. 64
Num.Grid3. 64
Cell_Volume = 6748.333037104149 (Bohr^3)
GridVol = 0.025742847584 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
gtv_a = 0.295269685715, 0.000000000000, 0.000000000000
gtv_b = 0.000000000000, 0.295269685715, 0.000000000000
gtv_c = 0.000000000000, 0.000000000000, 0.295269685715
|gtv_a| = 0.295269685715
|gtv_b| = 0.295269685715
|gtv_c| = 0.295269685715
***********************************************************
***********************************************************
***********************************************************
***********************************************************
SCF history at MD= 1
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -3.523169099737
SCF= 2 NormRD= 0.405885255370 Uele= -3.821653634211
SCF= 3 NormRD= 0.353978312886 Uele= -4.025870411638
SCF= 4 NormRD= 0.274975654611 Uele= -4.136402321036
SCF= 5 NormRD= 0.049594489014 Uele= -3.933807675400
SCF= 6 NormRD= 0.011397089683 Uele= -3.897749974768
SCF= 7 NormRD= 0.001393372045 Uele= -3.889481762569
SCF= 8 NormRD= 0.000009816453 Uele= -3.889316103737
SCF= 9 NormRD= 0.000000420019 Uele= -3.889316051627
SCF= 10 NormRD= 0.000000000625 Uele= -3.889316014196
SCF= 11 NormRD= 0.000000000010 Uele= -3.889316014154
*******************************************************
Total energy (Hartree) at MD = 1
*******************************************************
Uele. -3.889316014154
Ukin. 5.533759381319
UH0. -14.855519969177
UH1. 0.041396138421
Una. -5.040606545160
Unl. -0.134650846424
Uxc0. -1.564720263875
Uxc1. -1.564720263875
Ucore. 9.551521413583
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -8.033540955189
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
***********************************************************
***********************************************************
Eigenvalues (Hartree) for SCF KS-eq.
***********************************************************
***********************************************************
Chemical Potential (Hartree) = 0.00000000000000
Number of States = 8.00000000000000
HOMO = 4
Eigenvalues
Up-spin Down-spin
1 -0.69897506409889 -0.69897506409889
2 -0.41523055770550 -0.41523055770550
3 -0.41523055766184 -0.41523055766184
4 -0.41522182761058 -0.41522182761058
5 0.21221759601554 0.21221759601554
6 0.21221759681275 0.21221759681275
7 0.21230533061106 0.21230533061106
8 0.24741918445314 0.24741918445314
***********************************************************
***********************************************************
Mulliken populations
***********************************************************
***********************************************************
Total spin moment (muB) 0.000000000
Up spin Down spin Sum Diff
1 C 2.509748760 2.509748760 5.019497520 0.000000000
2 H 0.372562810 0.372562810 0.745125620 0.000000000
3 H 0.372562810 0.372562810 0.745125620 0.000000000
4 H 0.372562810 0.372562810 0.745125620 0.000000000
5 H 0.372562810 0.372562810 0.745125620 0.000000000
Sum of MulP: up = 4.00000 down = 4.00000
total= 8.00000 ideal(neutral)= 8.00000
Decomposed Mulliken populations
1 C Up spin Down spin Sum Diff
multiple
s 0 0.681737894 0.681737894 1.363475787 0.000000000
sum over m 0.681737894 0.681737894 1.363475787 0.000000000
sum over m+mul 0.681737894 0.681737894 1.363475787 0.000000000
px 0 0.609352701 0.609352701 1.218705403 0.000000000
py 0 0.609305463 0.609305463 1.218610926 0.000000000
pz 0 0.609352702 0.609352702 1.218705404 0.000000000
sum over m 1.828010866 1.828010866 3.656021733 0.000000000
sum over m+mul 1.828010866 1.828010866 3.656021733 0.000000000
2 H Up spin Down spin Sum Diff
multiple
s 0 0.372562810 0.372562810 0.745125620 0.000000000
sum over m 0.372562810 0.372562810 0.745125620 0.000000000
sum over m+mul 0.372562810 0.372562810 0.745125620 0.000000000
3 H Up spin Down spin Sum Diff
multiple
s 0 0.372562810 0.372562810 0.745125620 0.000000000
sum over m 0.372562810 0.372562810 0.745125620 0.000000000
sum over m+mul 0.372562810 0.372562810 0.745125620 0.000000000
4 H Up spin Down spin Sum Diff
multiple
s 0 0.372562810 0.372562810 0.745125620 0.000000000
sum over m 0.372562810 0.372562810 0.745125620 0.000000000
sum over m+mul 0.372562810 0.372562810 0.745125620 0.000000000
5 H Up spin Down spin Sum Diff
multiple
s 0 0.372562810 0.372562810 0.745125620 0.000000000
sum over m 0.372562810 0.372562810 0.745125620 0.000000000
sum over m+mul 0.372562810 0.372562810 0.745125620 0.000000000
***********************************************************
***********************************************************
Dipole moment (Debye)
***********************************************************
***********************************************************
Absolute D 0.00000000
Dx Dy Dz
Total 0.00000000 0.00000000 0.00000000
Core 0.00000000 0.00000000 0.00000000
Electron 0.00000000 0.00000000 0.00000000
Back ground -0.00000000 -0.00000000 -0.00000000
***********************************************************
***********************************************************
xyz-coordinates (Ang) and forces (Hartree/Bohr)
***********************************************************
***********************************************************
<coordinates.forces
5
1 C 0.00000 0.00000 0.00000 0.000000000000 0.000000000010 0.000000000000
2 H -0.88998 -0.62931 0.00000 -0.064890985127 -0.045920176616 -0.000000000000
3 H 0.00000 0.62931 -0.88998 0.000000000002 0.045920176608 -0.064890985051
4 H 0.00000 0.62931 0.88998 0.000000000002 0.045920176608 0.064890985051
5 H 0.88998 -0.62931 0.00000 0.064890985122 -0.045920176609 -0.000000000000
coordinates.forces>
***********************************************************
***********************************************************
Fractional coordinates of the final structure
***********************************************************
***********************************************************
1 C 0.00000000000000 0.00000000000000 0.00000000000000
2 H 0.91100190000000 0.93706880000000 0.00000000000000
3 H 0.00000000000000 0.06293120000000 0.91100190000000
4 H 0.00000000000000 0.06293120000000 0.08899810000000
5 H 0.08899810000000 0.93706880000000 0.00000000000000
***********************************************************
***********************************************************
Computational Time (second)
***********************************************************
***********************************************************
Elapsed.Time. 9.085
Min_ID Min_Time Max_ID Max_Time
Total Computational Time = 0 9.085 0 9.085
readfile = 0 6.271 0 6.271
truncation = 0 0.000 0 0.000
MD_pac = 0 0.000 0 0.000
OutData = 0 0.547 0 0.547
DFT = 0 2.086 0 2.086
*** In DFT ***
Set_OLP_Kin = 0 0.084 0 0.084
Set_Nonlocal = 0 0.082 0 0.082
Set_ProExpn_VNA = 0 0.148 0 0.148
Set_Hamiltonian = 0 0.679 0 0.679
Poisson = 0 0.264 0 0.264
Diagonalization = 0 0.008 0 0.008
Mixing_DM = 0 0.000 0 0.000
Force = 0 0.204 0 0.204
Total_Energy = 0 0.440 0 0.440
Set_Aden_Grid = 0 0.025 0 0.025
Set_Orbitals_Grid = 0 0.026 0 0.026
Set_Density_Grid = 0 0.120 0 0.120
RestartFileDFT = 0 0.002 0 0.002
Mulliken_Charge = 0 0.000 0 0.000
FFT(2D)_Density = 0 0.000 0 0.000
Others = 0 0.003 0 0.003
|
