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#
# GaFeO3: NC calc.
#
System.CurrrentDirectory ./ # default=./
System.Name GGFF
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 3
<Definition.of.Atomic.Species
Ga Ga7.0-s1p1d1 Ga_PBE13
Fe Fe6.0S-s1p1d2f1 Fe_PBE13S
O O5.0-s1p1d1 O_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 40
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Ga 1.329220 0.000000 0.900994 6.5 6.5 0.0 0.0 0.0 0.0 1 off
2 Ga 1.401680 2.898368 4.116048 6.5 6.5 0.0 0.0 0.0 0.0 1 off
3 Fe 1.338234 5.487593 0.970750 9.0 5.0 0.0 0.0 0.0 0.0 1 off
4 Fe 0.297453 7.477801 3.442665 5.0 9.0 0.0 0.0 0.0 0.0 1 off
5 O 2.837139 4.032300 4.952569 3.0 3.0 0.0 0.0 0.0 0.0 1 off
6 O 4.269710 4.088696 2.635307 3.0 3.0 0.0 0.0 0.0 0.0 1 off
7 O 8.714445 1.879860 3.337446 3.0 3.0 0.0 0.0 0.0 0.0 1 off
8 O 1.368688 1.847902 0.779364 3.0 3.0 0.0 0.0 0.0 0.0 1 off
9 O 1.484204 6.320089 4.311905 3.0 3.0 0.0 0.0 0.0 0.0 1 off
10 O 1.473702 8.825943 2.614477 3.0 3.0 0.0 0.0 0.0 0.0 1 off
11 Ga 3.046380 0.000000 3.441294 6.5 6.5 0.0 0.0 0.0 0.0 1 off
12 Ga 2.973920 2.898368 6.656348 6.5 6.5 0.0 0.0 0.0 0.0 1 off
13 Fe 3.037366 5.487593 3.511050 9.0 5.0 0.0 0.0 0.0 0.0 1 off
14 Fe 4.078147 7.477801 5.982965 5.0 9.0 0.0 0.0 0.0 0.0 1 off
15 O 1.538461 4.032300 7.492869 3.0 3.0 0.0 0.0 0.0 0.0 1 off
16 O 0.105890 4.088696 5.175607 3.0 3.0 0.0 0.0 0.0 0.0 1 off
17 O -4.338845 1.879860 0.797146 3.0 3.0 0.0 0.0 0.0 0.0 1 off
18 O 3.006912 1.847902 3.319664 3.0 3.0 0.0 0.0 0.0 0.0 1 off
19 O 2.891396 6.320089 6.852205 3.0 3.0 0.0 0.0 0.0 0.0 1 off
20 O 2.901898 8.825943 5.154777 3.0 3.0 0.0 0.0 0.0 0.0 1 off
21 Ga 5.704820 4.699650 1.639306 6.5 6.5 0.0 0.0 0.0 0.0 1 off
22 Ga 5.777280 7.598018 -1.575748 6.5 6.5 0.0 0.0 0.0 0.0 1 off
23 Fe 5.713834 10.187243 1.569550 9.0 5.0 0.0 0.0 0.0 0.0 1 off
24 Fe 4.673053 12.177451 -0.902365 5.0 9.0 0.0 0.0 0.0 0.0 1 off
25 O 7.212739 8.731950 -2.412269 3.0 3.0 0.0 0.0 0.0 0.0 1 off
26 O 8.645310 8.788346 -0.095007 3.0 3.0 0.0 0.0 0.0 0.0 1 off
27 O 4.338845 6.579510 -0.797146 3.0 3.0 0.0 0.0 0.0 0.0 1 off
28 O 5.744288 6.547552 1.760936 3.0 3.0 0.0 0.0 0.0 0.0 1 off
29 O 5.859804 11.019739 -1.771605 3.0 3.0 0.0 0.0 0.0 0.0 1 off
30 O 5.849302 13.525593 -0.074177 3.0 3.0 0.0 0.0 0.0 0.0 1 off
31 Ga -1.329220 4.699650 -0.900994 6.5 6.5 0.0 0.0 0.0 0.0 1 off
32 Ga -1.401680 7.598018 -4.116048 6.5 6.5 0.0 0.0 0.0 0.0 1 off
33 Fe -1.338234 10.187243 -0.970750 9.0 5.0 0.0 0.0 0.0 0.0 1 off
34 Fe -0.297453 12.177451 -3.442665 5.0 9.0 0.0 0.0 0.0 0.0 1 off
35 O -2.837139 8.731950 0.128031 3.0 3.0 0.0 0.0 0.0 0.0 1 off
36 O -4.269710 8.788346 -2.635307 3.0 3.0 0.0 0.0 0.0 0.0 1 off
37 O 0.036755 6.579510 -3.337446 3.0 3.0 0.0 0.0 0.0 0.0 1 off
38 O -1.368688 6.547552 -0.779364 3.0 3.0 0.0 0.0 0.0 0.0 1 off
39 O -1.484204 1.620439 0.768695 3.0 3.0 0.0 0.0 0.0 0.0 1 off
40 O -1.473702 13.525593 -2.614477 3.0 3.0 0.0 0.0 0.0 0.0 1 off
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=AU
8.7512 0.000 0.000
0.000 9.3993 0.000
0.000 0.000 5.0806
Atoms.UnitVectors>
<Hubbard.U.values # eV
Ga 1s 0.0 1p 0.0 1d 0.0
Fe 1s 0.0 1p 0.0 1d 4.0 2d 2.0 1f 1.0
O 1s 0.0 1p 0.0 1d 0.0
Hubbard.U.values>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization NC # On|Off|NC
scf.SpinOrbit.Coupling on # On|Off, default=off
scf.partialCoreCorrection On # On|Off
scf.Hubbard.U On # On|Off , default=off
scf.Hubbard.Occupation dual # onsite|full|dual, default=dual
scf.ElectronicTemperature 500.0 # default=300 (K)
scf.energycutoff 280.0 # default=150 (Ry)
scf.maxIter 300 # default=40
scf.EigenvalueSolver Band # Recursion|Cluster|Band
scf.Kgrid 4 4 4 # means 4x4x4
scf.Mixing.Type Rmm-Diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.020 # default=0.30
scf.Min.Mixing.Weight 0.020 # default=0.001
scf.Max.Mixing.Weight 0.070 # default=0.40
scf.Mixing.History 50 # default=5
scf.Mixing.StartPulay 20 # 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-3 # default=1.0e-4 (Hartree/bohr)
|
