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注冊(cè): 2013-11-24
專業(yè): 材料冶金過程工程

[求助] 結(jié)果與文獻(xiàn)不相符，是哪里出問題?

我想要做出這篇'Origin Of Current-Induced Forces In An Atomic Gold Wire: A First Principles Study'文獻(xiàn)中的結(jié)果，力的結(jié)果中我得到了相同的趨勢(shì)，但力的值卻與文獻(xiàn)相差不少。這會(huì)是哪里出了問題?以下是我的輸入檔:
任何意見都可以提出!!謝謝

Elec:
SystemName  Elec-Au
SystemLabel Elec-Au

# Atomic coordinates
NumberOfAtoms 018
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.00000000 1.77345822 0.00000000 1
3.07172169 1.77345822 0.00000000 1
6.14344338 1.77345822 0.00000000 1
1.53586084 4.43364706 0.00000000 1
3.07172169 7.09383590 0.00000000 1
4.60758253 4.43364706 0.00000000 1
6.14344338 7.09383590 0.00000000 1
7.67930422 4.43364706 0.00000000 1
9.21516507 7.09383590 0.00000000 1
-1.53586084 0.88672961 2.50127158 1
1.53586084 0.88672961 2.50127158 1
4.60758253 0.88672961 2.50127158 1
0.00000000 3.54691845 2.50127158 1
1.53586084 6.20710728 2.50127158 1
3.07172169 3.54691845 2.50127158 1
4.60758253 6.20710728 2.50127158 1
6.14344338 3.54691845 2.50127158 1
7.67930422 6.20710728 2.50127158 1
%endblock AtomicCoordinatesAndAtomicSpecies

# UNIT CELL
LatticeConstant    1.0 Ang
%block LatticeVectors
9.21529607 0.00000000 0.00000000
4.60764854 7.98068051 0.00000000
0.00000000 0.00000000  4.99155000
%endblock LatticeVectors

# K-points

%block kgrid_Monkhorst_Pack
1 0 0 0.0
0 1 0 0.0
0 0 10 0.5
%endblock kgrid_Monkhorst_Pack

# Chemical species

NumberOfSpecies 1
%block ChemicalSpeciesLabel
  1  79 Au
%endblock ChemicalSpeciesLabel

# Basis set variables
PAO.BasisType split
PAO.BasisSize SZP
PAO.energyshift  0.005  Ry
PAO.BasisType split

# General variables

ElectronicTemperature  300 K
SolutionMethod diagon
MeshCutoff          200. Ry
xc.functional       LDA          # Exchange-correlation functional
xc.authors          CA
SpinPolarized false
      # Exchange-correlation version

# SCF variables

DM.MixSCF1 T
MaxSCFIterations    100          # Maximum number of SCF iter
DM.MixH             T
DM.MixingWeight    0.03       # New DM amount for next SCF cycle
DM.Tolerance       1.d-4       # Tolerance in maximum difference
DM.UseSaveDM       true       # to use continuation files
DM.NumberPulay       6
OccupationFunction    MP

# MD variables

MD.FinalTimeStep 1
MD.TypeOfRun CG
MD.NumCGsteps    000
MD.UseSaveXV    .true.

# Output variables

WriteMullikenPop             1
WriteBands                   .false.
SaveRho                      .false.
SaveDeltaRho                   .false.
SaveHS                         .false.
SaveElectrostaticPotential    no
SaveTotalPotential             no
WriteCoorXmol                .true.
WriteMDXmol                   .true.
WriteMDhistory                .false.
WriteEigenvalues             yes

scatter:
SystemName  BDT-Au-1K
SystemLabel BDT-Au-1K

TS.SaveHS .true.
TS.SaveLead .true.

# ATOMIC POSITIONS
# Atomic coordinates
NumberOfAtoms 84
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.00000000 0.00000000 0.00000000 1
3.07172169 0.00000000 0.00000000 1
6.14344338 0.00000000 0.00000000 1
1.53586084 2.66018884 0.00000000 1
3.07172169 5.32037767 0.00000000 1
4.60758253 2.66018884 0.00000000 1
6.14344338 5.32037767 0.00000000 1
7.67930422 2.66018884 0.00000000 1
9.21516507 5.32037767 0.00000000 1
0.00000000 1.77345822 2.50127458 1
3.07172169 1.77345822 2.50127458 1
6.14344338 1.77345822 2.50127458 1
1.53586084 4.43364706 2.50127458 1
3.07172169 7.09383590 2.50127458 1
4.60758253 4.43364706 2.50127458 1
6.14344338 7.09383590 2.50127458 1
7.67930422 4.43364706 2.50127458 1
9.21516507 7.09383590 2.50127458 1
-1.53586084 0.88672961 5.00254615 1
1.53586084 0.88672961 5.00254615 1
4.60758253 0.88672961 5.00254615 1
0.00000000 3.54691845 5.00254615 1
1.53586084 6.20710728 5.00254615 1
3.07172169 3.54691845 5.00254615 1
4.60758253 6.20710728 5.00254615 1
6.14344338 3.54691845 5.00254615 1
7.67930422 6.20710728 5.00254615 1
0.00000100 0.00000000 7.49282457 1
3.07172169 0.00000000 7.49282457 1
6.14344338 0.00000000 7.49282457 1
1.53586084 2.66018884 7.49282557 1
3.07172169 5.32037767 7.49282557 1
4.60758253 2.66018884 7.49282557 1
6.14344238 5.32037767 7.49282557 1
7.67930422 2.66018884 7.49282557 1
9.21516507 5.32037767 7.49282557 1
0.00000000 1.77345822 10.00842135 1
3.07172169 1.77345822 10.00842135 1
6.14344338 1.77345822 10.00842135 1
1.53586184 4.43364706 10.00842135 1
3.07172269 7.09383590 10.00842135 1
4.60758353 4.43364706 10.00842135 1
6.14344438 7.09383590 10.00842135 1
7.67930522 4.43364706 10.00842135 1
9.21516507 7.09383590 10.00842135 1
3.07172234 3.54691955 12.42011351 1
3.07172280 3.54691895 15.36850129 1
3.07172241 3.54691961 18.31689056 1
0.00000000 1.77345822 20.72857382 1
3.07172169 1.77345822 20.72857382 1
6.14344338 1.77345822 20.72857382 1
1.53586184 4.43364706 20.72857382 1
3.07172269 7.09383590 20.72857382 1
4.60758353 4.43364706 20.72857382 1
6.14344438 7.09383590 20.72857382 1
7.67930522 4.43364706 20.72857382 1
9.21516507 7.09383590 20.72857382 1
0.00000100 0.00000000 23.24416960 1
3.07172169 0.00000000 23.24416960 1
6.14344338 0.00000000 23.24416960 1
1.53586084 2.66018884 23.24416960 1
3.07172169 5.32037767 23.24416960 1
4.60758253 2.66018884 23.24416960 1
6.14344238 5.32037767 23.24416960 1
7.67930422 2.66018884 23.24416960 1
9.21516507 5.32037767 23.24416960 1
-1.53586084 0.88672961 25.73444802 1
1.53586084 0.88672961 25.73444802 1
4.60758253 0.88672961 25.73444802 1
0.00000000 3.54691845 25.73444802 1
1.53586084 6.20710728 25.73444802 1
3.07172169 3.54691845 25.73444802 1
4.60758253 6.20710728 25.73444802 1
6.14344338 3.54691845 25.73444802 1
7.67930422 6.20710728 25.73444802 1
0.00000000 1.77345822 28.23571960 1
3.07172169 1.77345822 28.23571960 1
6.14344338 1.77345822 28.23571960 1
1.53586084 4.43364706 28.23571960 1
3.07172169 7.09383590 28.23571960 1
4.60758253 4.43364706 28.23571960 1
6.14344338 7.09383590 28.23571960 1
7.67930422 4.43364706 28.23571960 1
9.21516507 7.09383590 28.23571960 1
%endblock AtomicCoordinatesAndAtomicSpecies

# UNIT CELL
LatticeConstant    1.0 Ang
%block LatticeVectors
9.21529607 0.00000000 0.00000000
4.60764854 7.98068051 0.00000000
0.00000000 0.00000000 30.73699118
%endblock LatticeVectors

# K-points

%block kgrid_Monkhorst_Pack
4 0 0 0.0
0 4 0 0.0
0 0 4 0.0
%endblock kgrid_Monkhorst_Pack

# Chemical species

NumberOfSpecies 1
%block ChemicalSpeciesLabel
  1  79 Au
%endblock ChemicalSpeciesLabel

# Basis set variables

PAO.BasisType split
PAO.BasisSize SZP
PAO.BasisType                split          # Type of basis ('nones', 'nonodes', 'split')
PAO.energyshift 0.005  Ry

# General variables

ElectronicTemperature  300 K

SolutionMethod transiesta
MeshCutoff          200. Ry
xc.functional       LDA          # Exchange-correlation functional
xc.authors          CA
SpinPolarized false
      # Exchange-correlation version

# SCF variables

DM.MixSCF1 T
MaxSCFIterations    100          # Maximum number of SCF iter
DM.MixH             T
DM.MixingWeight    0.03       # New DM amount for next SCF cycle
DM.Tolerance       1.d-4       # Tolerance in maximum difference
DM.UseSaveDM       true       # to use continuation files
DM.NumberPulay       5
OccupationFunction    MP

# MD variables

MD.FinalTimeStep 1
MD.TypeOfRun CG
MD.NumCGsteps    000
#%block GeometryConstraints
#position from 1 to 36
#position from 41 to 85
#%endblock GeometryConstraints
MD.UseSaveXV    .true.
UseSaveData .true.

# Output variables

WriteMullikenPop             1
WriteBands                   .false.
SaveRho                      .false.
SaveDeltaRho                   .false.
SaveHS                         .true.
SaveElectrostaticPotential    no
SaveTotalPotential             no
WriteCoorXmol                .true.
WriteMDXmol                   .true.
WriteMDhistory                .false.
WriteEigenvalues             yes

TS.Voltage 2.0 eV
TS.biasContour.NumPoints  100
TS.biasContour.Eta 0.001 eV
SaveTotalPotential T
SaveRho T
SaveElectrostaticPotential T

#------------------------------------
# ELECTRODES
# -----------------------------------
# LEFT ELECTRODE
TS.HSFileLeft '../../elec/4x4/Elec-Au.TSHS'
TS.NumUsedAtomsLeft  18
TS.BufferAtomsLeft  9
# RIGHT ELECTRODE
TS.HSFileRight  '../../elecCBA/4x4/Elec-Au.TSHS'
TS.NumUsedAtomsRight  18

Prof. Brandbyge's result.png

my_result.png

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