Dear:
I want to repeat the result got from Prof. Brandbyge's article
'Origin Of Current-Induced Forces In An Atomic Gold Wire: A First
Principles Study'
I got the same trend in force but the value of the force is not match with
the result of this article. (pic attached is my result and article's result)
what's the problem for my calculation?
below's are my input.
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
can somebody help with my problem?
Thanks a lot!
--
Best Regards
邱芳瑜 Chiu Fang Yu
國立成功大學 材料科學與工程學系碩二
MOBILE：0930287221(中華)
GMAIL：[email protected] <[email protected]>
