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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 18:27:48 2016
***********************************************************
***********************************************************
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name HMn
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
Mn Mn8.0-s2p1d1f1 Mn_PBE13
H H5.0-s1 H_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Mn 0.000 0.000 0.000 8.0 7.0
2 H 1.500 0.100 -0.200 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 on # On|Off|NC
scf.SpinOrbit.Coupling off # On|Off, default=off
scf.ElectronicTemperature 1000.0 # default=300 (K)
scf.energycutoff 230.0 # default=150 (Ry)
scf.maxIter 150 # default=40
scf.EigenvalueSolver cluster # Recursion|Cluster|Band
scf.Kgrid 1 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.030 # default=0.30
scf.Min.Mixing.Weight 0.030 # default=0.001
scf.Max.Mixing.Weight 0.600 # default=0.40
scf.Mixing.History 30 # default=5
scf.Mixing.StartPulay 8 # default=6
scf.criterion 1.0e-10 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Constant_Energy_MD|Opt
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 = 230.0000
Used cutoff energy (Ryd) for 3D-grids = 230.0010, 230.0010, 230.0010
Num. of grids of a-, b-, and c-axes = 90, 90, 90
Num.Grid1. 90
Num.Grid2. 90
Num.Grid3. 90
Cell_Volume = 6480.112714637663 (Bohr^3)
GridVol = 0.008889043504 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
gtv_a = 0.207150034788, 0.000000000000, 0.000000000000
gtv_b = 0.000000000000, 0.207150034788, 0.000000000000
gtv_c = 0.000000000000, 0.000000000000, 0.207150034788
|gtv_a| = 0.207150034788
|gtv_b| = 0.207150034788
|gtv_c| = 0.207150034788
***********************************************************
***********************************************************
***********************************************************
***********************************************************
SCF history at MD= 1
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -20.569563373567
SCF= 2 NormRD= 5.996124409978 Uele= -20.322132688163
SCF= 3 NormRD= 6.080677713901 Uele= -20.137247887765
SCF= 4 NormRD= 5.973779742553 Uele= -19.969818754166
SCF= 5 NormRD= 4.549231037582 Uele= -16.982007024826
SCF= 6 NormRD= 2.886710223221 Uele= -20.091650289769
SCF= 7 NormRD= 1.956507193411 Uele= -17.710689234040
SCF= 8 NormRD= 1.153312756190 Uele= -19.631034218740
SCF= 9 NormRD= 0.387505553144 Uele= -18.837101839307
SCF= 10 NormRD= 0.115534489289 Uele= -18.795005024061
SCF= 11 NormRD= 0.032683295976 Uele= -18.859609829184
SCF= 12 NormRD= 0.008765502281 Uele= -18.865807794182
SCF= 13 NormRD= 0.002154831274 Uele= -18.862952492908
SCF= 14 NormRD= 0.000730394073 Uele= -18.863237780082
SCF= 15 NormRD= 0.000300290780 Uele= -18.863273605474
SCF= 16 NormRD= 0.000146128614 Uele= -18.863316632369
SCF= 17 NormRD= 0.000052578150 Uele= -18.863285401024
SCF= 18 NormRD= 0.000006063147 Uele= -18.863274716784
SCF= 19 NormRD= 0.000001481589 Uele= -18.863272833551
SCF= 20 NormRD= 0.000000502782 Uele= -18.863273000778
SCF= 21 NormRD= 0.000000127029 Uele= -18.863273087877
SCF= 22 NormRD= 0.000000025232 Uele= -18.863273117573
SCF= 23 NormRD= 0.000000003841 Uele= -18.863273124396
SCF= 24 NormRD= 0.000000000019 Uele= -18.863273125360
SCF= 25 NormRD= 0.000000000186 Uele= -18.863273125316
*******************************************************
Total energy (Hartree) at MD = 1
*******************************************************
Uele. -18.863273125316
Ukin. 56.962796847850
UH0. -92.616830894566
UH1. 0.035947335156
Una. -55.934932230323
Unl. -5.920011155045
Uxc0. -8.191279150747
Uxc1. -4.952484374236
Ucore. 5.233937174339
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -105.382856447571
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) -0.085880856490
***********************************************************
***********************************************************
Eigenvalues (Hartree) for SCF KS-eq.
***********************************************************
***********************************************************
Chemical Potential (Hartree) = -0.08588085649047
Number of States = 16.00000000000000
HOMO for up-spin = 10
HOMO for down-spin = 6
Eigenvalues
Up-spin Down-spin
1 -3.09001540762280 -2.92308663705386
2 -1.95477655606339 -1.78642720519509
3 -1.95464699642584 -1.78140997534254
4 -1.93012539948894 -1.78114827013801
5 -0.28134179672954 -0.26806794174811
6 -0.20791158469805 -0.11146901271757
7 -0.20750097980661 -0.05866077704787
8 -0.20583345276858 -0.05687751350485
9 -0.20561064984042 -0.04941993189300
10 -0.17391797283478 -0.04920060583151
11 -0.02394646839987 0.01697318040983
12 0.31420246645855 0.31474468552088
13 0.31423586389351 0.31474778353714
14 0.31726825571781 0.32015962606619
15 0.32518489346465 0.32838706972205
16 0.32524258621300 0.32846160789479
17 0.32886556321765 0.33045269125701
18 0.32886562185227 0.33045291945097
***********************************************************
***********************************************************
Mulliken populations
***********************************************************
***********************************************************
Total spin moment (muB) 4.000000006
Up spin Down spin Sum Diff
1 Mn 9.491008616 5.302498738 14.793507354 4.188509879
2 H 0.508991387 0.697501259 1.206492646 -0.188509872
Sum of MulP: up = 10.00000 down = 6.00000
total= 16.00000 ideal(neutral)= 16.00000
Decomposed Mulliken populations
1 Mn Up spin Down spin Sum Diff
multiple
s 0 0.999690423 1.000361254 2.000051677 -0.000670831
sum over m 0.999690423 1.000361254 2.000051677 -0.000670831
s 1 0.684583110 0.783156042 1.467739151 -0.098572932
sum over m 0.684583110 0.783156042 1.467739151 -0.098572932
sum over m+mul 1.684273533 1.783517296 3.467790829 -0.099243763
px 0 0.999125261 0.998828778 1.997954039 0.000296484
py 0 0.999996012 0.999993380 1.999989392 0.000002632
pz 0 0.999983717 0.999977822 1.999961539 0.000005895
sum over m 2.999104990 2.998799979 5.997904970 0.000305011
sum over m+mul 2.999104990 2.998799979 5.997904970 0.000305011
d3z^2-r^2 0 0.958051079 0.118577428 1.076628507 0.839473651
dx^2-y^2 0 0.864746895 0.371609589 1.236356484 0.493137306
dxy 0 0.997565114 0.006978804 1.004543918 0.990586311
dxz 0 0.990205445 0.028221769 1.018427214 0.961983677
dyz 0 0.999948855 0.000304959 1.000253814 0.999643895
sum over m 4.810517388 0.525692549 5.336209936 4.284824839
sum over m+mul 4.810517388 0.525692549 5.336209936 4.284824839
f5z^2-3r^2 0 -0.000106097 -0.000203936 -0.000310033 0.000097839
f5xz^2-xr^2 0 -0.000885104 -0.001684249 -0.002569353 0.000799145
f5yz^2-yr^2 0 -0.000003306 -0.000007497 -0.000010803 0.000004191
fzx^2-zy^2 0 -0.000178065 -0.000341736 -0.000519801 0.000163672
fxyz 0 0.000004245 -0.000006129 -0.000001884 0.000010373
fx^3-3*xy^2 0 -0.001655912 -0.003138586 -0.004794498 0.001482675
f3yx^2-y^3 0 -0.000063056 -0.000128953 -0.000192008 0.000065897
sum over m -0.002887294 -0.005511086 -0.008398380 0.002623792
sum over m+mul -0.002887294 -0.005511086 -0.008398380 0.002623792
2 H Up spin Down spin Sum Diff
multiple
s 0 0.508991387 0.697501259 1.206492646 -0.188509872
sum over m 0.508991387 0.697501259 1.206492646 -0.188509872
sum over m+mul 0.508991387 0.697501259 1.206492646 -0.188509872
***********************************************************
***********************************************************
Dipole moment (Debye)
***********************************************************
***********************************************************
Absolute D 2.30243206
Dx Dy Dz
Total -2.27693208 -0.15251331 0.30579959
Core 7.20481020 0.48032068 -0.96064136
Electron -9.48174228 -0.63283399 1.26644095
Back ground -0.00000000 -0.00000000 0.00000000
***********************************************************
***********************************************************
xyz-coordinates (Ang) and forces (Hartree/Bohr)
***********************************************************
***********************************************************
<coordinates.forces
2
1 Mn 0.00000 0.00000 0.00000 -0.024406948311 0.000276834819 0.006432832071
2 H 1.50000 0.10000 -0.20000 0.018850337254 0.001372280445 -0.002835879098
coordinates.forces>
***********************************************************
***********************************************************
Fractional coordinates of the final structure
***********************************************************
***********************************************************
1 Mn 0.00000000000000 0.00000000000000 0.00000000000000
2 H 0.15204165027128 0.01013611001809 0.97972777996383
***********************************************************
***********************************************************
Computational Time (second)
***********************************************************
***********************************************************
Elapsed.Time. 48.386
Min_ID Min_Time Max_ID Max_Time
Total Computational Time = 0 48.386 0 48.386
readfile = 0 7.436 0 7.436
truncation = 0 0.000 0 0.000
MD_pac = 0 0.000 0 0.000
OutData = 0 3.834 0 3.834
DFT = 0 36.594 0 36.594
*** In DFT ***
Set_OLP_Kin = 0 0.088 0 0.088
Set_Nonlocal = 0 0.065 0 0.065
Set_ProExpn_VNA = 0 0.181 0 0.181
Set_Hamiltonian = 0 12.245 0 12.245
Poisson = 0 1.159 0 1.159
Diagonalization = 0 0.022 0 0.022
Mixing_DM = 0 16.397 0 16.397
Force = 0 0.843 0 0.843
Total_Energy = 0 0.347 0 0.347
Set_Aden_Grid = 0 0.072 0 0.072
Set_Orbitals_Grid = 0 0.095 0 0.095
Set_Density_Grid = 0 2.126 0 2.126
RestartFileDFT = 0 0.014 0 0.014
Mulliken_Charge = 0 0.001 0 0.001
FFT(2D)_Density = 0 2.475 0 2.475
Others = 0 0.464 0 0.464
|
