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Transmisson through silicene
Date: 2015/01/22 20:23
Name: Vahid   <riemann.derakhshan@gmail.com>

Dear Prof.Ozaki

I want to do transmission calculation for hydrogenated silicene with two leads which connected from lef and right.

After running all transport steps, I've faced with wrong result. Herewith I've attached my NEGF.*.dat file.

You do favor if You give me a help to fix this problem

Sincerely

Vahid



#
# File Name
#

System.CurrrentDirectory ./ # default=./
System.Name negf-8zsnr
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
DATA.PATH /home/riemann/DFT/Openmx/openmx3.7/DFT_DATA13

NEGF.filename.hks.l lead-l-zsnr.hks
NEGF.filename.hks.r lead-r-zsnr.hks

NEGF.Num.Poles 100 # defalut=150
NEGF.scf.Kgrid 1 1 # defalut=1 1

#NEGF.bias.voltage 0.0 # 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

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



#
# Definition of Atomic Species
#

Species.Number 2
<Definition.of.Atomic.Species
Si Si7.0-s2p2d1 Si_CA13
H H5.0-s2 H_CA13
Definition.of.Atomic.Species>


#
# Atoms
#

Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU

Atoms.Number 36
<Atoms.SpeciesAndCoordinates
1 Si 12.60933 5.22000 9.48000 2.0 2.0
2 Si 16.48912 5.22000 9.48000 2.0 2.0
3 Si 20.36892 5.22000 9.48000 2.0 2.0
4 Si 24.24871 5.22000 9.48000 2.0 2.0
5 Si 28.12851 5.22000 9.48000 2.0 2.0
6 Si 32.00830 5.22000 9.48000 2.0 2.0
7 Si 14.54923 4.78000 8.36000 2.0 2.0
8 Si 18.42902 4.78000 8.36000 2.0 2.0
9 Si 22.30881 4.78000 8.36000 2.0 2.0
10 Si 26.18861 4.78000 8.36000 2.0 2.0
11 Si 30.06840 4.78000 8.36000 2.0 2.0
12 Si 33.94820 4.78000 8.36000 2.0 2.0
13 Si 14.54923 5.22000 6.12000 2.0 2.0
14 Si 18.42902 5.22000 6.12000 2.0 2.0
15 Si 22.30881 5.22000 6.12000 2.0 2.0
16 Si 26.18861 5.22000 6.12000 2.0 2.0
17 Si 30.06840 5.22000 6.12000 2.0 2.0
18 Si 33.94820 5.22000 6.12000 2.0 2.0
19 Si 12.60933 4.78000 5.00000 2.0 2.0
20 Si 16.48912 4.78000 5.00000 2.0 2.0
21 Si 20.36892 4.78000 5.00000 2.0 2.0
22 Si 24.24871 4.78000 5.00000 2.0 2.0
23 Si 28.12851 4.78000 5.00000 2.0 2.0
24 Si 32.00830 4.78000 5.00000 2.0 2.0
25 H 12.60933 5.00000 3.57000 0.5 0.5
26 H 16.48912 5.00000 3.57000 0.5 0.5
27 H 20.36892 5.00000 3.57000 0.5 0.5
28 H 24.24871 5.00000 3.57000 0.5 0.5
29 H 28.12851 5.00000 3.57000 0.5 0.5
30 H 32.00830 5.00000 3.57000 0.5 0.5
31 H 12.60933 5.00000 10.91000 0.5 0.5
32 H 16.48912 5.00000 10.91000 0.5 0.5
33 H 20.36892 5.00000 10.91000 0.5 0.5
34 H 24.24871 5.00000 10.91000 0.5 0.5
35 H 28.12851 5.00000 10.91000 0.5 0.5
36 H 32.00830 5.00000 10.91000 0.5 0.5
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit Ang # Ang|AU

#<Atoms.UnitVectors
# 11.90 0.000 0.000
# 0.000 10.00 0.000
# 0.000 0.000 21.24
#Atoms.UnitVectors>


#
# Lead-Left
#

LeftLeadAtoms.Number 18
<LeftLeadAtoms.SpeciesAndCoordinates # Unit=Ang.
1 Si 0.96995 5.22000 9.48000 2.0 2.0
2 Si 4.84974 5.22000 9.48000 2.0 2.0
3 Si 8.72954 5.22000 9.48000 2.0 2.0
4 Si 2.90985 4.78000 8.36000 2.0 2.0
5 Si 6.78964 4.78000 8.36000 2.0 2.0
6 Si 10.66943 4.78000 8.36000 2.0 2.0
7 Si 2.90985 5.22000 6.12000 2.0 2.0
8 Si 6.78964 5.22000 6.12000 2.0 2.0
9 Si 10.66943 5.22000 6.12000 2.0 2.0
10 Si 0.96995 4.78000 5.00000 2.0 2.0
11 Si 4.84974 4.78000 5.00000 2.0 2.0
12 Si 8.72954 4.78000 5.00000 2.0 2.0
13 H 0.96995 5.00000 10.91000 0.5 0.5
14 H 4.84974 5.00000 10.91000 0.5 0.5
15 H 8.72954 5.00000 10.91000 0.5 0.5
16 H 0.96995 5.00000 3.57000 0.5 0.5
17 H 4.84974 5.00000 3.57000 0.5 0.5
18 H 8.72954 5.00000 3.57000 0.5 0.5
LeftLeadAtoms.SpeciesAndCoordinates>


#
# Lead-Right
#


RightLeadAtoms.Number 18
<RightLeadAtoms.SpeciesAndCoordinates # Unit=Ang.
1 Si 35.88809 5.22000 9.48000 2.0 2.0
2 Si 39.76789 5.22000 9.48000 2.0 2.0
3 Si 43.64768 5.22000 9.48000 2.0 2.0
4 Si 37.82799 4.78000 8.36000 2.0 2.0
5 Si 41.70778 4.78000 8.36000 2.0 2.0
6 Si 45.58758 4.78000 8.36000 2.0 2.0
7 Si 37.82799 5.22000 6.12000 2.0 2.0
8 Si 41.70778 5.22000 6.12000 2.0 2.0
9 Si 45.58758 5.22000 6.12000 2.0 2.0
10 Si 35.88809 4.78000 5.00000 2.0 2.0
11 Si 39.76789 4.78000 5.00000 2.0 2.0
12 Si 43.64768 4.78000 5.00000 2.0 2.0
13 H 35.88809 5.00000 3.57000 0.5 0.5
14 H 39.76789 5.00000 3.57000 0.5 0.5
15 H 43.64768 5.00000 3.57000 0.5 0.5
16 H 35.88809 5.00000 10.91000 0.5 0.5
17 H 39.76789 5.00000 10.91000 0.5 0.5
18 H 43.64768 5.00000 10.91000 0.5 0.5
RightLeadAtoms.SpeciesAndCoordinates>

#
# SCF or Electronic System
#


scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization on # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 2000 # default=40
scf.EigenvalueSolver NEGF # DC|GDC|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 20 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-5 # 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.)
e
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