yes, I try to use the same structure, same precision, same pseudopotential... according to the information in the article.
only the sentences below I don't understand what it means. ''The range of interaction between orbitals is limited by the radii of the atomic orbitals to 5.8°A, corresponding to the 4th nearest neighbor in the bulk gold crystal or a range of three consecutive layers in the [111] direction'' do anyone know the meaning of these sentences? thanks -- 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]> 2014-11-25 18:41 GMT+08:00 邵德喜 <[email protected]>: > Are you sure that the INPUT file is the same between yours and his? > > 2014-11-24 10:17 GMT+08:00 joyce79928cc . <[email protected]>: > > 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]> >> >> >> >> 2014-11-16 19:34 GMT+08:00 joyce79928cc . <[email protected]>: >> >> 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]> >>> >>> >>> >> >
