左电极
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name lead-l-8zgnr
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
C C5.0-s2p1 C_CA13
H H5.0-s2 H_CA13
Au Au7.0-s2p2d2 Au_PBE13
Definition.of.Atomic.Species>
NEGF.output_hks true
NEGF.filename.hks lead-l-8zgnr.hks
#
# Atoms
#
Atoms.Number 6
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Au -0.0000002 4.9766306 -1.4787 8.5 8.5
2 Au 0.0000001 6.3942050 -1.4787 8.5 8.5
3 Au -0.0000002 4.9766306 -4.1787 8.5 8.5
4 Au 0.0000001 6.3942050 -4.1787 8.5 8.5
5 Au -0.0000002 4.9766306 -6.8787 8.5 8.5
6 Au 0.0000001 6.3942050 -6.8787 8.5 8.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
0.000 0.000 8.1
10.000 0.000 0.000
0.000 27.000 0.000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 120.0 # default=150 (Ry)
#scf.Ngrid 140 140 100 # about=200 (Ry)
scf.maxIter 1000 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 201 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Kerker.factor 10.0 # default=1
scf.Init.Mixing.Weight 0.001 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.105 # default=0.40
scf.Mixing.History 40 # default=5
scf.Mixing.StartPulay 10 # default=6
scf.Mixing.EveryPulay 1 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type Nomd # Opt|EF|BFGS|RF|DIIS
MD.Opt.DIIS.History 18 # default=3
MD.Opt.StartDIIS 6 # default=5
MD.Opt.EveryDIIS 5 # default=10
MD.maxIter 2000 #
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (a.u.)
#
# Band dispersion
#
Band.Nkpath 1
<Band.kpath
601 0.0 0.0 0.0 0.5 0.0 0.0 G X
Band.kpath>
#
# DOS and PDOS
#
Dos.fileout off # on|off, default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 601 1 1 # default = Kgrid1 Kgrid2 Kgrid3
DosGauss.fileout off
DosGauss.Num.Mesh 4000
DosGauss.Width 0.01
MO.fileout off # on|off
num.HOMOs 1 # default=1
num.LUMOs 1 # default=1
MO.Nkpoint 1 # default=1
<MO.kpoint
0.0 0.0 0.0
MO.kpoint>右电极
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name lead-r-8zgnr
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
C C5.0-s2p1 C_CA13
H H5.0-s2 H_CA13
Au Au7.0-s2p2d2 Au_PBE13
Definition.of.Atomic.Species>
NEGF.output_hks true
NEGF.filename.hks lead-r-8zgnr.hks
#
# Atoms
#
Atoms.Number 6
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Au -0.0000002 4.9766306 11.2412 8.5 8.5
2 Au 0.0000001 6.3942050 11.2412 8.5 8.5
3 Au -0.0000002 4.9766306 13.9412 8.5 8.5
4 Au 0.0000001 6.3942050 13.9412 8.5 8.5
5 Au -0.0000002 4.9766306 16.6412 8.5 8.5
6 Au 0.0000001 6.3942050 16.6412 8.5 8.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
0.000 0.000 8.1
10.000 0.000 0.000
0.000 27.000 0.000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 120.0 # default=150 (Ry)
#scf.Ngrid 140 140 100 # about=200 (Ry)
scf.maxIter 1000 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 201 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Kerker.factor 10.0 # default=1
scf.Init.Mixing.Weight 0.100 # default=0.30
scf.Min.Mixing.Weight 0.01 # default=0.001
scf.Max.Mixing.Weight 0.105 # default=0.40
scf.Mixing.History 40 # default=5
scf.Mixing.StartPulay 10 # default=6
scf.Mixing.EveryPulay 1 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type Nomd # Opt|EF|BFGS|RF|DIIS
MD.Opt.DIIS.History 18 # default=3
MD.Opt.StartDIIS 6 # default=5
MD.Opt.EveryDIIS 5 # default=10
MD.maxIter 2000 #
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (a.u.)
#
# Band dispersion
#
Band.Nkpath 1
<Band.kpath
601 0.0 0.0 0.0 0.5 0.0 0.0 G X
Band.kpath>
#
# DOS and PDOS
#
Dos.fileout off # on|off, default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 601 1 1 # default = Kgrid1 Kgrid2 Kgrid3
DosGauss.fileout off
DosGauss.Num.Mesh 4000
DosGauss.Width 0.01中心文件
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name negf-8zgnr-0.3
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
scf.dftD on # on|off, default=off
DFTD.Unit Ang # Ang|AU
DFTD.rcut_dftD 4.0
NEGF.filename.hks.l lead-l-8zgnr.hks
NEGF.filename.hks.r lead-r-8zgnr.hks
NEGF.SCF.Iter.Band 20
NEGF.Num.Poles 100 # defalut=150
NEGF.scf.Kgrid 1 1 # defalut=1 1
NEGF.bias.voltage -0.3 # 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 -20.0 20.0 1.0e-4 #default=-10.0 10.0 5.0e-3 (eV)
NEGF.Dos.energy.div 4000 # default=200
NEGF.Dos.Kgrid 1 1 # default=1 1
#
# Transmission & Eigen Channel Analysis
#
NEGF.tran.Analysis off # default on
NEGF.tran.energydiv 800 # default=200
NEGF.tran.energyrange -4 4 0.001 # default=-10.0 10.0 5.0e-3 (eV)
NEGF.tran.Kgrid 1 1 # default= 1 1
NEGF.tran.CurrentDensity on # default on
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 3
<Definition.of.Atomic.Species
C C5.0-s2p1 C_CA13
H H5.0-s2 H_CA13
Au Au7.0-s2p2d2 Au_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
Atoms.Number 48
<Atoms.SpeciesAndCoordinates
1 C 0.0000005 0.0361626 4.8812037 2.1000000 1.9000000
2 C 0.0000001 2.8501725 4.8813209 2.1000000 1.9000000
3 C -0.0000001 4.2700744 4.8812023 2.1000000 1.9000000
4 C 0.0000001 7.1014018 4.8814044 2.1000000 1.9000000
5 C -0.0000001 8.5186603 4.8814042 2.1000000 1.9000000
6 C 0.0000003 11.3499296 4.8812020 2.1000000 1.9000000
7 H 0.0000003 12.4679 4.8812020 0.5000000 0.5000000
8 H 0.0000003 -1.0818549 4.8812134 0.5000000 0.5000000
9 C 0.0000005 0.7140385 3.6611879 2.1000000 1.9000000
10 C 0.0000004 2.1457201 3.6613117 2.1000000 1.9000000
11 C -0.0000002 4.9766306 3.6612146 2.1000000 1.9000000
12 C 0.0000001 6.3942050 3.6613979 2.1000000 1.9000000
13 C 0.0000001 9.2258519 3.6613977 2.1000000 1.9000000
14 C 0.0000004 10.6434033 3.6612143 2.1000000 1.9000000
15 C 0.0000005 0.0361626 2.4412037 2.1000000 1.9000000
16 C 0.0000001 2.8501725 2.4413209 2.1000000 1.9000000
17 C -0.0000001 4.2700744 2.4412023 2.1000000 1.9000000
18 C 0.0000001 7.1014018 2.42414044 2.1000000 1.9000000
19 C -0.0000001 8.5186603 2.4414042 2.1000000 1.9000000
20 C 0.0000003 11.3499296 2.4412020 2.1000000 1.9000000
21 C 0.0000005 0.7140385 6.1011879 1.9000000 2.1000000
22 C 0.0000004 2.1457201 6.1013117 1.9000000 2.1000000
23 C -0.0000002 4.9766306 6.1012146 1.9000000 2.1000000
24 C 0.0000001 6.3942050 6.1013979 1.9000000 2.1000000
25 C 0.0000001 9.2258519 6.1013977 1.9000000 2.1000000
26 C 0.0000004 10.6434033 6.1012143 1.9000000 2.1000000
27 C 0.0000005 0.0361626 7.3212037 1.9000000 2.1000000
28 C 0.0000001 2.8501725 7.3213209 1.9000000 2.1000000
29 C -0.0000001 4.2700744 7.3212023 1.9000000 2.1000000
30 C 0.0000001 7.1014018 7.3214044 1.9000000 2.1000000
31 C -0.0000001 8.5186603 7.3214042 1.9000000 2.1000000
32 C 0.0000003 11.3499296 7.3212020 1.9000000 2.1000000
33 H 0.0000003 -1.0818549 2.4412134 0.5000000 0.5000000
34 H 0.0000003 -1.0818549 7.3212134 0.5000000 0.5000000
35 H 0.0000003 12.4679 2.4412134 0.5000000 0.5000000
36 H 0.0000003 12.4679 7.3212134 0.5000000 0.5000000
37 C 0.0000005 0.7140385 1.2211879 2.1000000 1.9000000
38 C 0.0000004 2.1457201 1.2213117 2.1000000 1.9000000
39 C -0.0000002 4.9766306 1.2212146 2.1000000 1.9000000
40 C 0.0000001 6.3942050 1.2213979 2.1000000 1.9000000
41 C 0.0000001 9.2258519 1.2213977 2.1000000 1.9000000
42 C 0.0000004 10.6434033 1.2212143 2.1000000 1.9000000
43 C 0.0000005 0.7140385 8.5411879 1.9000000 2.1000000
44 C 0.0000004 2.1457201 8.5413117 1.9000000 2.1000000
45 C -0.0000002 4.9766306 8.5412146 1.9000000 2.1000000
46 C 0.0000001 6.3942050 8.5413979 1.9000000 2.1000000
47 C 0.0000001 9.2258519 8.5413977 1.9000000 2.1000000
48 C 0.0000004 10.6434033 8.5412143 1.9000000 2.1000000
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
#<Atoms.UnitVectors
# 0.000 0.000 8.1
# 10.00 0.000 0.000
# 0.000 24.000 0.000
#Atoms.UnitVectors>
#
# Lead-Left
#
LeftLeadAtoms.Number 6
<LeftLeadAtoms.SpeciesAndCoordinates # Unit=Ang.
1 Au -0.0000002 4.9766306 -1.4787 8.5 8.5
2 Au 0.0000001 6.3942050 -1.4787 8.5 8.5
3 Au -0.0000002 4.9766306 -4.1787 8.5 8.5
4 Au 0.0000001 6.3942050 -4.1787 8.5 8.5
5 Au -0.0000002 4.9766306 -6.8787 8.5 8.5
6 Au 0.0000001 6.3942050 -6.8787 8.5 8.5
LeftLeadAtoms.SpeciesAndCoordinates>
#
# Lead-Right
#
RightLeadAtoms.Number 6
<RightLeadAtoms.SpeciesAndCoordinates # Unit=Ang.
1 Au -0.0000002 4.9766306 11.2412 8.5 8.5
2 Au 0.0000001 6.3942050 11.2412 8.5 8.5
3 Au -0.0000002 4.9766306 13.9412 8.5 8.5
4 Au 0.0000001 6.3942050 13.9412 8.5 8.5
5 Au -0.0000002 4.9766306 16.6412 8.5 8.5
6 Au 0.0000001 6.3942050 16.6412 8.5 8.5
RightLeadAtoms.SpeciesAndCoordinates>
#
# SCF or Electronic System
#
scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 120.0 # default=150 (Ry)
#scf.Ngrid 140 140 100 # about=200 (Ry)
scf.maxIter 2000 # 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.Kerker.factor 20.0 # default=1
scf.Init.Mixing.Weight 0.1 # default=0.30
scf.Min.Mixing.Weight 0.04 # default=0.001
scf.Max.Mixing.Weight 0.4 # default=0.40
scf.Mixing.History 60 # default=5
scf.Mixing.StartPulay 20 # default=6
scf.Mixing.EveryPulay 1 # default=6
scf.criterion 1.0e-7 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type Nomd # Opt|EF|BFGS|RF|DIIS
MD.Opt.DIIS.History 10 # default=3
MD.Opt.StartDIIS 6 # default=5
MD.Opt.EveryDIIS 5 # default=10
MD.maxIter 200 #
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (a.u.)