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#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name negf-chain
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)
NEGF.filename.hks.l lead-chain.hks
NEGF.filename.hks.r lead-chain.hks
NEGF.Num.Poles 100 # default=150
NEGF.scf.Kgrid 1 1 # default=1 1
NEGF.SCF.Iter.Band 50
NEGF.bias.voltage 0.1 # default=0.0 (eV)
NEGF.bias.neq.im.energy 0.01 # default=0.01 (eV)
NEGF.bias.neq.energy.step 0.02 # default=0.02 (eV)
Dos.fileout off # on|off, default=off
NEGF.Dos.energyrange -15.0 25.0 5.0e-3 #default=-10.0 10.0 5.0e-3 (eV)
NEGF.Dos.energy.div 200 # default=200
NEGF.Dos.Kgrid 1 1 # default=1 1
#
# Transmission & Eigen Channel
#
NEGF.tran.Analysis on # default on
NEGF.tran.energydiv 200 # default=200
NEGF.tran.energyrange -10 10 1.0e-3 # default=-10.0 10.0 1.0e-3 (eV)
NEGF.tran.Kgrid 1 1 # default= 1 1
NEGF.tran.Channel on # default on
NEGF.Channel.Nkpoint 1 # default=1
<NEGF.Channel.kpoint
0.0 0.0
NEGF.Channel.kpoint>
# default 0.0 0.0
NEGF.Channel.Nenergy 1 # default=1
<NEGF.Channel.energy
0.0
NEGF.Channel.energy>
# default 0.0
NEGF.Channel.Num 5 # defualt=5(for collinear), 10(for Non-collinear)
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
C C5.0-s2p2d1 C_CA13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
Atoms.Number 18
<Atoms.SpeciesAndCoordinates
1 C 3.000 0.000 0.000 2.0 2.0
2 C 4.500 0.000 0.000 2.0 2.0
3 C 6.000 0.000 0.000 2.0 2.0
4 C 7.500 0.000 0.000 2.0 2.0
5 C 9.000 0.000 0.000 2.0 2.0
6 C 10.500 0.000 0.000 2.0 2.0
7 C 12.000 0.000 0.000 2.0 2.0
8 C 13.500 0.000 0.000 2.0 2.0
9 C 15.000 0.000 0.000 2.0 2.0
10 C 16.500 0.000 0.000 2.0 2.0
11 C 18.000 0.000 0.000 2.0 2.0
12 C 19.500 0.000 0.000 2.0 2.0
13 C 21.000 0.000 0.000 2.0 2.0
14 C 22.500 0.000 0.000 2.0 2.0
15 C 24.000 0.000 0.000 2.0 2.0
16 C 25.500 0.000 0.000 2.0 2.0
17 C 27.000 0.000 0.000 2.0 2.0
18 C 28.500 0.000 0.000 2.0 2.0
Atoms.SpeciesAndCoordinates>
#
# Lead-Left
#
LeftLeadAtoms.Number 3
<LeftLeadAtoms.SpeciesAndCoordinates # Unit=Ang.
1 C -1.500 0.000 0.000 2.0 2.0
2 C 0.000 0.000 0.000 2.0 2.0
3 C 1.500 0.000 0.000 2.0 2.0
LeftLeadAtoms.SpeciesAndCoordinates>
#
# Lead-Right
#
RightLeadAtoms.Number 3
<RightLeadAtoms.SpeciesAndCoordinates # Unit=Ang.
1 C 30.000 0.000 0.000 2.0 2.0
2 C 31.500 0.000 0.000 2.0 2.0
3 C 33.000 0.000 0.000 2.0 2.0
RightLeadAtoms.SpeciesAndCoordinates>
#
# SCF or Electronic System
#
scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 600.0 # default=300 (K)
scf.energycutoff 180.0 # default=150 (Ry)
scf.maxIter 500 # default=40
scf.EigenvalueSolver NEGF # DC|GDC|Cluster|Band
#scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 1 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # 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 0.050 # default=0.40
scf.Mixing.History 100 # default=5
scf.Mixing.StartPulay 20 # default=6
scf.criterion 1.0e-7 # default=1.0e-6 (Hartree)
scf.Kerker.factor 30.0 # default=1
NEGF.Poisson.Solver FFT
|
