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#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Glycine
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 4
<Definition.of.Atomic.Species
H H5.0-s1 H_PBE13
C C5.0-s1p1 C_PBE13
N N5.0-s1p1 N_PBE13
O O5.0-s1p1 O_PBE13
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 2.5 2.5
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 3.0 3.0
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 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 200.0 # default=300 (K)
scf.energycutoff 170 # default=150 (Ry)
scf.maxIter 40 # default=40
scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band
scf.Kgrid 1 1 1 # means 4x4x4
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
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 10 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.criterion 1.0e-10 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
# Constraint_Opt|DIIS2|Constraint_DIIS2
MD.maxIter 1 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 1.0e-14 # default=1.0e-4 (Hartree/bohr)
MD.Opt.DIIS_Mixing 0.1 # default=0.5
|
