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#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name ch
level.of.stdout 1 # default=1 (1-2)
level.of.fileout 0 # default=1 (1-2)
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
H H5.0-s1 H_CA13
C C5.0-s1p1 C_CA13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 H 0.000 0.000 0.000 0.7 0.3
2 C 0.300 0.500 0.400 2.3 1.7
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 LSDA-CA # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization on # On|Off
scf.ElectronicTemperature 200.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 300 # default=40
scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band
scf.Kgrid 1 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.0100 # default=0.30
scf.Min.Mixing.Weight 0.0100 # default=0.001
scf.Max.Mixing.Weight 0.0100 # default=0.40
scf.Mixing.History 6 # default=5
scf.Mixing.StartPulay 30 # default=6
scf.criterion 1.0e-12 # default=1.0e-6 (Hartree)
scf.ProExpn.VNA on # default=on
scf.stress.tensor on # default=off
|
