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#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name gly_VS
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (1-3)
#
# Definition of Atomic Species
#
Species.Number 4
<Definition.of.Atomic.Species
H H5.0-s1 H_CA13
C C5.0-s1p1 C_CA13
N N5.0-s1p1 N_CA13
O O5.0-s1p1 O_CA13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 10
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 C -0.555017 -0.051675 0.354086 2.0 2.0
2 C 0.815000 -0.465853 -0.137825 2.0 2.0
3 O 0.868601 -1.679578 -0.731357 3.0 3.0
4 N -0.896974 1.284812 -0.176738 2.8 2.2
5 H -1.335795 -0.760116 0.008336 0.5 0.5
6 H -0.547565 -0.109411 1.464499 0.5 0.5
7 O 1.870955 0.133646 -0.045947 3.3 2.7
8 H 1.758633 -1.867358 -1.013112 0.5 0.5
9 H -1.778440 1.565012 0.196758 0.5 0.5
10 H -0.199398 1.950523 0.081299 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 12.0
#Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LDA # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization off # On|Off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 150 # default=150 (Ry)
scf.maxIter 60 # default=40
scf.EigenvalueSolver cluster # Recursion|Cluster|Band
scf.Kgrid 1 1 1 # means 4x4x4
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.10 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.200 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.criterion 1.0e-7 # default=1.0e-6 (Hartree)
scf.Electric.Field 0.0 0.0 0.0 # default=0 0 0 (GV/m)
scf.system.charge -1.0
scf.ProExpn.VNA on
#
# MD or Geometry Optimization
#
MD.Type NVT_VS # Nomd|Constant_Energy_MD|Opt
# Constraint_Opt|DIIS2|Constraint_DIIS2
MD.maxIter 700 # default=1
MD.TimeStep 0.2 # default=0.5 (fs)
MD.Opt.criterion 1.0e-11 # default=1.0e-4 (Hartree/bohr)
MD.Opt.DIIS_Mixing 0.1 # default=0.5
<MD.TempControl
3
100 2 1000.0 0.0
400 10 700.0 0.4
700 40 500.0 0.7
MD.TempControl>
|
