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#
# V2O5 gel
#
System.CurrrentDirectory ./ # default=./
System.Name GEL
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
V V8.0-s2p2d1 V_PBE13
O O5.0-s2p2d1 O_PBE13
H H5.0-s2p1 H_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 40
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang
1 V 10.747914 0.029092 1.571658 6.5 6.5
2 V 0.748739 0.030098 9.797273 6.5 6.5
3 V 4.901960 1.832437 1.594241 6.5 6.5
4 V 6.592431 1.823119 9.767647 6.5 6.5
5 V 2.435102 0.032698 1.611748 6.5 6.5
6 V 9.046137 0.023329 9.706038 6.5 6.5
7 V 8.285197 1.829831 1.602488 6.5 6.5
8 V 3.204040 1.830422 9.781244 6.5 6.5
9 O 4.434446 0.030588 1.249768 3.0 3.0
10 O 7.061120 0.021993 10.116359 3.0 3.0
11 O 10.279394 1.831132 1.224661 3.0 3.0
12 O 1.211465 1.831542 10.152765 3.0 3.0
13 O 0.739585 0.029534 0.972917 3.0 3.0
14 O 10.739143 0.025227 10.342529 3.0 3.0
15 O 6.597472 1.832734 0.946312 3.0 3.0
16 O 4.902193 1.828291 10.417664 3.0 3.0
17 O 8.710599 0.027842 1.181621 3.0 3.0
18 O 2.787196 0.027989 10.215566 3.0 3.0
19 O 2.860410 1.834222 1.189096 3.0 3.0
20 O 8.632127 1.825758 10.143604 3.0 3.0
21 O 10.938652 0.031419 3.143744 3.0 3.0
22 O 0.618583 0.033688 8.218940 3.0 3.0
23 O 5.076475 1.829381 3.168746 3.0 3.0
24 O 6.431418 1.817470 8.191136 3.0 3.0
25 O 2.280773 0.032266 3.189722 3.0 3.0
26 O 9.145516 0.024842 8.122114 3.0 3.0
27 O 8.126211 1.832667 3.180141 3.0 3.0
28 O 3.325001 1.829741 8.200212 3.0 3.0
29 O 7.357072 -0.166444 5.587858 3.0 3.0
30 O 4.542009 -0.033935 5.877384 3.0 3.0
31 O 1.705617 2.041291 5.629541 3.0 3.0
32 O 10.616328 1.854733 5.921107 3.0 3.0
33 H 7.615042 -0.960019 5.081878 0.5 0.5
34 H 7.945765 -0.176751 6.363863 0.5 0.5
35 H 4.340268 0.887423 5.632681 0.5 0.5
36 H 5.528350 -0.086646 5.830570 0.5 0.5
37 H 1.939892 2.815294 5.083292 0.5 0.5
38 H 2.304674 2.113037 6.395130 0.5 0.5
39 H 10.425471 0.911996 5.764417 0.5 0.5
40 H 11.601193 1.919999 5.834512 0.5 0.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang
11.693198 -0.000537 -0.074922
-0.000163 3.605291 -0.001082
0.192965 -0.003434 11.539794
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 500.0 # default=300 (K)
scf.energycutoff 160.0 # default=150 (Ry)
scf.maxIter 200 # default=40
scf.EigenvalueSolver Band # Recursion|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default =dstegr
scf.Kgrid 2 6 2 # means n1 x n2 x n3 4x4x4
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.200 # default=0.40
scf.Mixing.History 30 # 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.Type NVT_VS # NOMD|Opt|NVE|NVT_VS|NVT_NH
#<MD.TempControl
# 1
#300 10 300 0.6
#MD.TempControl>
MD.maxIter 250 # default=1
MD.TimeStep 0.3 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
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