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Regarding error in results of NEGF calculation
Date: 2015/04/17 05:07
Name: KZ

Hi, OpenMX Developers / Users,
I have been testing the NEGF calculations of vertical transmission in bulk MoS2 using OpenMX recently. But the transmission results are still not good. All the T(E,K)s I got are very small even for the (E,K) that has state to conduct.
The structure, basic settings looks right to me. And I tried the examples in OpenMX which gave me good results. So I am confused about the error I have of my settings, structure or parameters. Does anyone have the same issue or could help look into my settings and give some comments.
My input files and some results are attached below.
Thanks for any comments !

Regards,


********************************************
Lead input file:


System.CurrrentDirectory ./ # default=./
System.Name MoS2_negf
DATA.PATH ../../DFT_DATA13
level.of.stdout 3 # default=1 (1-3)
level.of.fileout 2 # default=1 (0-2)

NEGF.output_hks on
NEGF.filename.hks lead-chain.hks
NEGF.Output.for.TranMain off

NEGF.tran.energydiv 200 # default=200
NEGF.tran.energyrange -3 2 1.0e-1 # default=-10.0 10.0 5.0e-3 (eV)
NEGF.tran.Kgrid 3 3 # default= 1 1

# Definition of Atomic Species
#

Species.Number 2
<Definition.of.Atomic.Species
Mo Mo7.0-s2p2d1 Mo_PBE13
S S7.0-s2p2d1 S_PBE13
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number 12
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Mo 0.000000000 0.00000000 3.210443637 7.0 7.0
2 Mo 2.753481865 1.589723373 3.210443637 7.0 7.0
3 Mo 0.917827234 1.589723373 9.631341007 7.0 7.0
4 Mo 3.671308934 0.00000000 9.631341007 7.0 7.0
5 S 3.671308934 0.000000000 4.815041827 3.0 3.0
6 S 0.000000000 0.000000000 8.026732719 3.0 3.0
7 S 0.917827234 1.589723373 4.815041827 3.0 3.0
8 S 2.753481865 1.589723373 8.026732719 3.0 3.0
9 S 0.000000000 0.000000000 11.235898807 3.0 3.0
10 S 3.671308934 0.000000000 1.605845446 3.0 3.0
11 S 0.917827234 1.589723373 1.605845446 3.0 3.0
12 S 2.753481865 1.589723373 11.235898807 3.0 3.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
0.000000 0.000000 12.842313918
5.50696373 0.000000 0.00000
0.000000 3.179447 0.00000
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 300.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 4 12 12 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.020 # default=0.40
scf.Mixing.History 20 # default=5
scf.Mixing.StartPulay 7 # default=6
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)

#
# MD or Geometry Optimization
#

MD.Type Nomd # Opt|EF|BFGS|RF|DIIS
MD.Opt.DIIS.History 6 # default=3
MD.Opt.StartDIIS 7 # default=5
MD.Opt.EveryDIIS 6 # default=10
MD.maxIter 200 #
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (a.u.)


********************************************
NEGF input file:

System.CurrrentDirectory ./ # default=./
System.Name negf-mos2
DATA.PATH ../../DFT_DATA13
level.of.stdout 3 # default=1 (1-3)
level.of.fileout 2 # default=1 (0-2)

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

NEGF.Num.Poles 150 # default=150
NEGF.scf.Kgrid 3 3 # default=1 1
NEGF.SCF.Iter.Band 10

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 -3.0 2.0 5.0e-1 #default=-10.0 10.0 5.0e-3 (eV)
NEGF.Dos.energy.div 200 # default=200
NEGF.Dos.Kgrid 3 3 # default=1 1

NEGF.tran.energydiv 200 # default=200
NEGF.tran.energyrange -3 2 1.0e-1 # default=-10.0 10.0 1.0e-3 (eV)
NEGF.tran.Kgrid 3 3 # default= 1 1

#
# Definition of Atomic Species
#

Species.Number 2
<Definition.of.Atomic.Species
Mo Mo7.0-s2p2d1 Mo_PBE13
S S7.0-s2p2d1 S_PBE13
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU

Atoms.Number 12
<Atoms.SpeciesAndCoordinates
1 Mo 0.000000000 0.00000000 3.210443637 7.0 7.0
2 Mo 2.753481865 1.589723373 3.210443637 7.0 7.0
3 Mo 0.917827234 1.589723373 9.631341007 7.0 7.0
4 Mo 3.671308934 0.00000000 9.631341007 7.0 7.0
5 S 3.671308934 0.000000000 4.815041827 3.0 3.0
6 S 0.000000000 0.000000000 8.026732719 3.0 3.0
7 S 0.917827234 1.589723373 4.815041827 3.0 3.0
8 S 2.753481865 1.589723373 8.026732719 3.0 3.0
9 S 0.000000000 0.000000000 11.235898807 3.0 3.0
10 S 3.671308934 0.000000000 1.605845446 3.0 3.0
11 S 0.917827234 1.589723373 1.605845446 3.0 3.0
12 S 2.753481865 1.589723373 11.235898807 3.0 3.0
Atoms.SpeciesAndCoordinates>
#
# Lead-Left
#

LeftLeadAtoms.Number 12
<LeftLeadAtoms.SpeciesAndCoordinates # Unit=Ang.
1 Mo 0.000000000 0.00000000 -9.631870281 7.0 7.0
2 Mo 2.753481865 1.589723373 -9.631870281 7.0 7.0
3 Mo 0.917827234 1.589723373 -3.210972911 7.0 7.0
4 Mo 3.671308934 0.00000000 -3.210972911 7.0 7.0
5 S 3.671308934 0.000000000 -8.027272091 3.0 3.0
6 S 0.000000000 0.000000000 -4.815581199 3.0 3.0
7 S 0.917827234 1.589723373 -8.027272091 3.0 3.0
8 S 2.753481865 1.589723373 -4.815581199 3.0 3.0
9 S 0.000000000 0.000000000 -1.606415111 3.0 3.0
10 S 3.671308934 0.000000000 -11.236468472 3.0 3.0
11 S 0.917827234 1.589723373 -11.236468472 3.0 3.0
12 S 2.753481865 1.589723373 -1.606415111 3.0 3.0
LeftLeadAtoms.SpeciesAndCoordinates>

#
# Lead-Right
#

RightLeadAtoms.Number 12
<RightLeadAtoms.SpeciesAndCoordinates # Unit=Ang.
1 Mo 0.000000000 0.00000000 16.052757555 7.0 7.0
2 Mo 2.753481865 1.589723373 16.052757555 7.0 7.0
3 Mo 0.917827234 1.589723373 22.473654925 7.0 7.0
4 Mo 3.671308934 0.00000000 22.473654925 7.0 7.0
5 S 3.671308934 0.000000000 17.657355745 3.0 3.0
6 S 0.000000000 0.000000000 20.869046637 3.0 3.0
7 S 0.917827234 1.589723373 17.657355745 3.0 3.0
8 S 2.753481865 1.589723373 20.869046637 3.0 3.0
9 S 0.000000000 0.000000000 24.078212725 3.0 3.0
10 S 3.671308934 0.000000000 14.448159364 3.0 3.0
11 S 0.917827234 1.589723373 14.448159364 3.0 3.0
12 S 2.753481865 1.589723373 24.078212725 3.0 3.0
RightLeadAtoms.SpeciesAndCoordinates>

#
# SCF or Electronic System
#

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver NEGF # DC|GDC|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 4 12 12 # 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 0.100 # default=0.40
scf.Mixing.History 20 # default=5
scf.Mixing.StartPulay 10 # default=6
scf.Kerker.factor 1.0 # default=1.0
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)

********************************************
Some of T(E,K) results:


# k2= 0.0000 k3= -0.3333
# SpinP_switch= 0
# Chemical potential (eV) Left, Right Leads=-4.924943e+00 -4.924943e+00
# Chemical potential (Hartree) Left, Right Leads=-1.809883e-01 -1.809883e-01
# diff Chemical potential (eV) = 0.000000e+00
# diff Chemical potential (Hartree)= 0.000000e+00
# tran_transmission_energydiv= 200
#
# iw w.real(au) w.imag(au) w.real(eV) w.imag(eV) trans.real(up) trans.imag(up) trans.real(down) trans.imag(down)
#
0 -1.102480e-01 3.674932e-03 -3.000000e+00 1.000000e-01 7.047892e-11 -4.802900e-20 7.047892e-11 -4.802900e-20
1 -1.093246e-01 3.674932e-03 -2.974874e+00 1.000000e-01 5.588716e-11 -3.263061e-20 5.588716e-11 -3.263061e-20
2 -1.084013e-01 3.674932e-03 -2.949749e+00 1.000000e-01 4.693883e-11 -1.999244e-20 4.693883e-11 -1.999244e-20
3 -1.074779e-01 3.674932e-03 -2.924623e+00 1.000000e-01 4.121927e-11 -7.946482e-21 4.121927e-11 -7.946482e-21
4 -1.065546e-01 3.674932e-03 -2.899497e+00 1.000000e-01 3.723816e-11 4.396873e-21 3.723816e-11 4.396873e-21
5 -1.056312e-01 3.674932e-03 -2.874372e+00 1.000000e-01 3.416167e-11 1.651554e-20 3.416167e-11 1.651554e-20
6 -1.047079e-01 3.674932e-03 -2.849246e+00 1.000000e-01 3.095780e-11 2.657968e-20 3.095780e-11 2.657968e-20
7 -1.037845e-01 3.674932e-03 -2.824121e+00 1.000000e-01 2.618617e-11 3.095807e-20 2.618617e-11 3.095807e-20
8 -1.028612e-01 3.674932e-03 -2.798995e+00 1.000000e-01 1.955321e-11 2.700398e-20 1.955321e-11 2.700398e-20
9 -1.019378e-01 3.674932e-03 -2.773869e+00 1.000000e-01 1.279072e-11 1.791341e-20 1.279072e-11 1.791341e-20
10 -1.010145e-01 3.674932e-03 -2.748744e+00 1.000000e-01 7.717229e-12 9.554026e-21 7.717229e-12 9.554026e-21
11 -1.000911e-01 3.674932e-03 -2.723618e+00 1.000000e-01 4.601871e-12 4.393088e-21 4.601871e-12 4.393088e-21
12 -9.916778e-02 3.674932e-03 -2.698492e+00 1.000000e-01 2.846808e-12 1.796366e-21 2.846808e-12 1.796366e-21
13 -9.824443e-02 3.674932e-03 -2.673367e+00 1.000000e-01 1.869354e-12 5.959359e-22 1.869354e-12 5.959359e-22
14 -9.732108e-02 3.674932e-03 -2.648241e+00 1.000000e-01 1.311899e-12 4.757570e-23 1.311899e-12 4.757570e-23
15 -9.639773e-02 3.674932e-03 -2.623116e+00 1.000000e-01 9.831631e-13 -2.124365e-22 9.831631e-13 -2.124365e-22
16 -9.547438e-02 3.674932e-03 -2.597990e+00 1.000000e-01 7.838901e-13 -3.476760e-22 7.838901e-13 -3.476760e-22
17 -9.455103e-02 3.674932e-03 -2.572864e+00 1.000000e-01 6.621116e-13 -4.318326e-22 6.621116e-13 -4.318326e-22

.......

# k2= 0.0000 k3= -0.0000
# SpinP_switch= 0
# Chemical potential (eV) Left, Right Leads=-4.924943e+00 -4.924943e+00
# Chemical potential (Hartree) Left, Right Leads=-1.809883e-01 -1.809883e-01
# diff Chemical potential (eV) = 0.000000e+00
# diff Chemical potential (Hartree)= 0.000000e+00
# tran_transmission_energydiv= 200
#
# iw w.real(au) w.imag(au) w.real(eV) w.imag(eV) trans.real(up) trans.imag(up) trans.real(down) trans.imag(down)
#
0 -1.102480e-01 3.674932e-03 -3.000000e+00 1.000000e-01 1.400997e-01 -5.410820e-14 1.400997e-01 -5.410820e-14
1 -1.093246e-01 3.674932e-03 -2.974874e+00 1.000000e-01 1.435400e-01 -2.660152e-14 1.435400e-01 -2.660152e-14
2 -1.084013e-01 3.674932e-03 -2.949749e+00 1.000000e-01 1.456665e-01 1.602241e-15 1.456665e-01 1.602241e-15
3 -1.074779e-01 3.674932e-03 -2.924623e+00 1.000000e-01 1.464156e-01 2.872414e-14 1.464156e-01 2.872414e-14
4 -1.065546e-01 3.674932e-03 -2.899497e+00 1.000000e-01 1.458488e-01 5.269016e-14 1.458488e-01 5.269016e-14
5 -1.056312e-01 3.674932e-03 -2.874372e+00 1.000000e-01 1.441365e-01 7.570971e-14 1.441365e-01 7.570971e-14
6 -1.047079e-01 3.674932e-03 -2.849246e+00 1.000000e-01 1.415127e-01 9.729437e-14 1.415127e-01 9.729437e-14
7 -1.037845e-01 3.674932e-03 -2.824121e+00 1.000000e-01 1.382223e-01 1.190544e-13 1.382223e-01 1.190544e-13
8 -1.028612e-01 3.674932e-03 -2.798995e+00 1.000000e-01 1.344922e-01 1.402223e-13 1.344922e-01 1.402223e-13
9 -1.019378e-01 3.674932e-03 -2.773869e+00 1.000000e-01 1.305208e-01 1.625826e-13 1.305208e-01 1.625826e-13
10 -1.010145e-01 3.674932e-03 -2.748744e+00 1.000000e-01 1.264675e-01 1.858000e-13 1.264675e-01 1.858000e-13
11 -1.000911e-01 3.674932e-03 -2.723618e+00 1.000000e-01 1.224610e-01 2.077893e-13 1.224610e-01 2.077893e-13
12 -9.916778e-02 3.674932e-03 -2.698492e+00 1.000000e-01 1.186315e-01 2.248221e-13 1.186315e-01 2.248221e-13
13 -9.824443e-02 3.674932e-03 -2.673367e+00 1.000000e-01 1.151119e-01 2.312212e-13 1.151119e-01 2.312212e-13
14 -9.732108e-02 3.674932e-03 -2.648241e+00 1.000000e-01 1.119360e-01 2.260850e-13 1.119360e-01 2.260850e-13
15 -9.639773e-02 3.674932e-03 -2.623116e+00 1.000000e-01 1.089590e-01 2.137866e-13 1.089590e-01 2.137866e-13
16 -9.547438e-02 3.674932e-03 -2.597990e+00 1.000000e-01 1.059334e-01 2.044929e-13 1.059334e-01 2.044929e-13
17 -9.455103e-02 3.674932e-03 -2.572864e+00 1.000000e-01 1.026069e-01 1.949494e-13 1.026069e-01 1.949494e-13

.......




KZ
メンテ
Page: [1]

Re: Regarding error in results of NEGF calculation ( No.1 )
Date: 2015/06/08 17:51
Name: T. Ozaki

Hi,

Based on your input files, I calculated the interlayer transmission, and obtained
the following result.

http://www.openmx-square.org/forum/img/MoS2.pdf

As expected, the transmission can be interpreted by the band dispersion as shown
in the right panel of the figure. As well, transmissions for the other k-points
will be interpreted. I think that the full NEGF calculations will also provide
similar results if the calculations will be properly performed such as SCF convergence.
Also, note that the smearing of 1.0e-1 is enough to largely reduce the transmission.

Regards,

TO
メンテ
Re: Regarding error in results of NEGF calculation ( No.2 )
Date: 2015/06/09 10:03
Name: KZ

Hi, Prof. Ozaki,
Thanks for your response. So you were using my parameters and settings to get the transmission by only changing the smearing to be 0.001?
Then I am wondering did I mis-interprete the results? I got results like:

********************************************************************************************************************
# k2= 0.0000 k3= -0.0000
# SpinP_switch= 0
# Chemical potential (eV) Left, Right Leads=-4.924943e+00 -4.924943e+00
# Chemical potential (Hartree) Left, Right Leads=-1.809883e-01 -1.809883e-01
# diff Chemical potential (eV) = 0.000000e+00
# diff Chemical potential (Hartree)= 0.000000e+00
# tran_transmission_energydiv= 200
#
# iw w.real(au) w.imag(au) w.real(eV) w.imag(eV) trans.real(up) trans.imag(up) trans.real(down) trans.imag(down)
#
0 -1.102480e-01 3.674932e-05 -3.000000e+00 1.000000e-03 1.164134e-05 3.560289e-17 1.164134e-05 3.560289e-17
1 -1.093246e-01 3.674932e-05 -2.974874e+00 1.000000e-03 1.756980e-05 1.401563e-16 1.756980e-05 1.401563e-16
2 -1.084013e-01 3.674932e-05 -2.949749e+00 1.000000e-03 2.142346e-05 1.252302e-16 2.142346e-05 1.252302e-16
3 -1.074779e-01 3.674932e-05 -2.924623e+00 1.000000e-03 2.443500e-05 9.150587e-17 2.443500e-05 9.150587e-17
4 -1.065546e-01 3.674932e-05 -2.899497e+00 1.000000e-03 2.712360e-05 6.354268e-17 2.712360e-05 6.354268e-17
5 -1.056312e-01 3.674932e-05 -2.874372e+00 1.000000e-03 2.973621e-05 3.339700e-17 2.973621e-05 3.339700e-17
6 -1.047079e-01 3.674932e-05 -2.849246e+00 1.000000e-03 3.241914e-05 1.458776e-17 3.241914e-05 1.458776e-17
7 -1.037845e-01 3.674932e-05 -2.824121e+00 1.000000e-03 3.505387e-05 3.683365e-17 3.505387e-05 3.683365e-17
8 -1.028612e-01 3.674932e-05 -2.798995e+00 1.000000e-03 4.125294e-05 -4.615463e-18 4.125294e-05 -4.615463e-18
9 -1.019378e-01 3.674932e-05 -2.773869e+00 1.000000e-03 5.065652e-05 2.479613e-18 5.065652e-05 2.479613e-18
10 -1.010145e-01 3.674932e-05 -2.748744e+00 1.000000e-03 6.291410e-05 -8.461395e-19 6.291410e-05 -8.461395e-19
11 -1.000911e-01 3.674932e-05 -2.723618e+00 1.000000e-03 7.911644e-05 9.438858e-18 7.911644e-05 9.438858e-18
12 -9.916778e-02 3.674932e-05 -2.698492e+00 1.000000e-03 1.008641e-04 -2.484685e-17 1.008641e-04 -2.484685e-17
13 -9.824443e-02 3.674932e-05 -2.673367e+00 1.000000e-03 1.305481e-04 1.020553e-17 1.305481e-04 1.020553e-17
14 -9.732108e-02 3.674932e-05 -2.648241e+00 1.000000e-03 1.718117e-04 -1.567688e-17 1.718117e-04 -1.567688e-17
15 -9.639773e-02 3.674932e-05 -2.623116e+00 1.000000e-03 2.302939e-04 -8.808382e-16 2.302939e-04 -8.808382e-16
16 -9.547438e-02 3.674932e-05 -2.597990e+00 1.000000e-03 3.149271e-04 4.105445e-17 3.149271e-04 4.105445e-17
17 -9.455103e-02 3.674932e-05 -2.572864e+00 1.000000e-03 4.400021e-04 5.033996e-17 4.400021e-04 5.033996e-17
18 -9.362768e-02 3.674932e-05 -2.547739e+00 1.000000e-03 6.285283e-04 3.927845e-17 6.285283e-04 3.927845e-17
19 -9.270433e-02 3.674932e-05 -2.522613e+00 1.000000e-03 9.170233e-04 2.287244e-15 9.170233e-04 2.287244e-15
20 -9.178098e-02 3.674932e-05 -2.497487e+00 1.000000e-03 1.360311e-03 4.378201e-16 1.360311e-03 4.378201e-16
21 -9.085763e-02 3.674932e-05 -2.472362e+00 1.000000e-03 2.029123e-03 6.808909e-16 2.029123e-03 6.808909e-16
22 -8.993428e-02 3.674932e-05 -2.447236e+00 1.000000e-03 2.981415e-03 1.320030e-15 2.981415e-03 1.320030e-15
23 -8.901093e-02 3.674932e-05 -2.422111e+00 1.000000e-03 4.188906e-03 3.123859e-15 4.188906e-03 3.123859e-15
24 -8.808758e-02 3.674932e-05 -2.396985e+00 1.000000e-03 5.475173e-03 7.926261e-15 5.475173e-03 7.926261e-15
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57 -5.761703e-02 3.674932e-05 -1.567839e+00 1.000000e-03 2.060757e-09 -1.165782e-22 2.060757e-09 -1.165782e-22
58 -5.669368e-02 3.674932e-05 -1.542714e+00 1.000000e-03 1.306608e-08 7.856603e-21 1.306608e-08 7.856603e-21
59 -5.577033e-02 3.674932e-05 -1.517588e+00 1.000000e-03 1.730306e-07 -7.416507e-20 1.730306e-07 -7.416507e-20
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69 -4.653683e-02 3.674932e-05 -1.266332e+00 1.000000e-03 1.218564e-06 -7.650525e-19 1.218564e-06 -7.650525e-19
70 -4.561348e-02 3.674932e-05 -1.241206e+00 1.000000e-03 7.475529e-07 -7.562734e-19 7.475529e-07 -7.562734e-19
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72 -4.376678e-02 3.674932e-05 -1.190955e+00 1.000000e-03 1.113193e-07 -8.975717e-19 1.113193e-07 -8.975717e-19
73 -4.284343e-02 3.674932e-05 -1.165829e+00 1.000000e-03 8.657179e-10 -9.861394e-19 8.657179e-10 -9.861394e-19
74 -4.192008e-02 3.674932e-05 -1.140704e+00 1.000000e-03 1.044064e-07 -1.102599e-18 1.044064e-07 -1.102599e-18
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76 -4.007338e-02 3.674932e-05 -1.090452e+00 1.000000e-03 1.499231e-06 -1.628417e-18 1.499231e-06 -1.628417e-18
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80 -3.637998e-02 3.674932e-05 -9.899497e-01 1.000000e-03 2.981369e-05 -7.012679e-18 2.981369e-05 -7.012679e-18
81 -3.545663e-02 3.674932e-05 -9.648241e-01 1.000000e-03 6.939729e-05 -1.614857e-17 6.939729e-05 -1.614857e-17
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84 -3.268659e-02 3.674932e-05 -8.894472e-01 1.000000e-03 1.107317e-02 7.427280e-15 1.107317e-02 7.427280e-15
85 -3.176324e-02 3.674932e-05 -8.643216e-01 1.000000e-03 6.459634e-04 5.396090e-17 6.459634e-04 5.396090e-17
86 -3.083989e-02 3.674932e-05 -8.391960e-01 1.000000e-03 2.253740e-04 3.331390e-18 2.253740e-04 3.331390e-18
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93 -2.437644e-02 3.674932e-05 -6.633166e-01 1.000000e-03 1.965422e-05 -1.109536e-19 1.965422e-05 -1.109536e-19
94 -2.345309e-02 3.674932e-05 -6.381910e-01 1.000000e-03 1.545561e-05 -4.313460e-19 1.545561e-05 -4.313460e-19
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108 -1.052619e-02 3.674932e-05 -2.864322e-01 1.000000e-03 2.086205e-13 9.351058e-25 2.086205e-13 9.351058e-25
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110 -8.679489e-03 3.674932e-05 -2.361809e-01 1.000000e-03 9.850156e-14 1.885279e-25 9.850156e-14 1.885279e-25
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115 -4.062739e-03 3.674932e-05 -1.105528e-01 1.000000e-03 1.919697e-14 7.050662e-25 1.919697e-14 7.050662e-25
116 -3.139390e-03 3.674932e-05 -8.542714e-02 1.000000e-03 -4.165911e-14 -2.527387e-26 -4.165911e-14 -2.527387e-26

*********************************************************************************************
Which is still wrong, right?
So could you help give some suggestions about possible errors? Thanks.



メンテ
Re: Regarding error in results of NEGF calculation ( No.3 )
Date: 2015/06/09 17:07
Name: T. Ozaki

Hi,

Please take a look at a updated PDF:

http://www.openmx-square.org/forum/img/MoS2.pdf

As expected, both the calculations (a) and (c) are well compared.
To me, nothing is wrong. You can trace the calculation using input
and output files shown in the PDF file.

I noticed that you changed the number of k-points in the NEGF calculation,
and your setting does not lead to the SCF convergence, which can cause
spurious scattering that you may have obtained.

Regards,

TO
メンテ
Re: Regarding error in results of NEGF calculation ( No.4 )
Date: 2015/06/14 13:32
Name: KZ

Hi, Dr. Ozaki,
The transmission results look good now. Thanks for the comments.

K.Z.
メンテ

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