Dear EverybodyI am trying to obtain the transmission spectrum of a metallic carbon nanotube (8,8), carried out with Transiesta code. Unfortunately I don’t get the right spectrum (normally at the Fermi level I should see two conduction channels appear, I have attached the file). I have changed the settings several times but the result is never correct. In the following there is my input files for the electrodes and the scattering zone. Could you please check if one of my parameters is wrong or if I forgot something?
Thank you very much for your help. Best regards.
Damien *Electrode :* # General system descriptors SystemName cnt SystemLabel cnt NumberOfAtoms 32 NumberOfSpecies 1 %block ChemicalSpeciesLabel 1 6 C.gga # Species index, atomic number, species label %endblock ChemicalSpeciesLabel #Unit cell for the calculation LatticeConstant 1 Ang %block LatticeVectors 30.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 30.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.4617000000000000 %endblock LatticeVectors # Lattice, coordinates, k-sampling AtomicCoordinatesFormat Fractional AtomicCoorFormatOut Fractional %block AtomicCoordinatesAndAtomicSpecies 0.684228479 0.500102328 -0.000000000 1 0.677959183 0.547673034 0.000000000 1 0.670191861 0.570611130 0.500000000 1 0.646198057 0.612161657 0.500000000 1 0.630219773 0.630352389 0.000000000 1 0.592119446 0.659511823 -0.000000000 1 0.570405934 0.670221335 0.500000000 1 0.524063557 0.682647265 0.500000001 1 0.499897672 0.684228479 -0.000000000 1 0.452326966 0.677959184 -0.000000000 1 0.429388870 0.670191860 0.500000000 1 0.387838343 0.646198057 0.500000000 1 0.369647610 0.630219773 0.000000000 1 0.340488177 0.592119446 -0.000000000 1 0.329778665 0.570405934 0.500000000 1 0.317352735 0.524063557 0.500000000 1 0.315771521 0.499897672 0.000000000 1 0.322040816 0.452326966 -0.000000000 1 0.329808140 0.429388870 0.500000000 1 0.353801943 0.387838343 0.500000000 1 0.369780227 0.369647611 -0.000000000 1 0.407880554 0.340488177 0.000000000 1 0.429594066 0.329778665 0.499999999 1 0.475936443 0.317352735 0.500000001 1 0.500102328 0.315771521 -0.000000000 1 0.547673034 0.322040816 -0.000000000 1 0.570611130 0.329808139 0.500000001 1 0.612161657 0.353801943 0.500000000 1 0.630352390 0.369780227 -0.000000000 1 0.659511823 0.407880554 -0.000000000 1 0.670221335 0.429594066 0.500000000 1 0.682647265 0.475936443 0.500000000 1 %endblock AtomicCoordinatesAndAtomicSpecies # K-sampling (alternative specification using kgrid_cutoff) %block kgrid_Monkhorst_Pack 1 0 0 0.0 0 1 0 0.0 0 0 100 0.0 %endblock kgrid_Monkhorst_Pack # Basis set definition PAO.BasisSize DZP PAO.EnergyShift 50 meV PAO.SplitNorm 0.15 # Real space grid MeshCutoff 200.0 Ry #Convergence of SCF MaxSCFIterations 100 DM.MixingWeight 0.05 DM.NumberPulay 10 DM.Tolerance 0.0001 # Eigenvalue problem: order-N or diagonalization SolutionMethod diagon ElectronicTemperature 5.0 K # Density functional (Notice that Xc.authors and XC.functional) XC.functional VDW XC.authors KBM # Molecular Dynamics and relaxations MD.TypeOfRun CG MD.NumCGsteps 0 MD.VariableCell .false. MD.ConstantVolume .true. # Output options WriteCoorInitial .false. WriteCoorStep .true. WriteForces .false. WriteKpoints .false. WriteEigenvalues .false. WriteDM .true. WriteKbands .false. WriteBands .false. WriteWaveFunctions .true. WriteMullikenPop 0 WriteCoorXmol .true. WriteCoorCerius .true. WriteMDXmol .true. WriteMDhistory .true. *Scattering zone :* # General system descriptors SystemName cnt-system SystemLabel cnt-system NumberOfAtoms 96 NumberOfSpecies 1 %block ChemicalSpeciesLabel 1 6 C.gga # Species index, atomic number, species label %endblock ChemicalSpeciesLabel #Unit cell for the calculation LatticeConstant 1 Ang %block LatticeVectors 30.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 30.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.3851000000000000 %endblock LatticeVectors # Lattice, coordinates, k-sampling AtomicCoordinatesFormat Fractional AtomicCoorFormatOut Fractional %block AtomicCoordinatesAndAtomicSpecies 0.6842284789999999 0.5001023280000000 0.0000000000000000 1 0.6779591830000000 0.5476730340000000 0.0000000000000000 1 0.6701918610000001 0.5706111300000000 0.1666666666666667 1 0.6461980570000000 0.6121616570000000 0.1666666666666667 1 0.6302197730000000 0.6303523890000000 0.0000000000000000 1 0.5921194460000000 0.6595118230000000 0.0000000000000000 1 0.5704059339999999 0.6702213350000000 0.1666666666666667 1 0.5240635570000000 0.6826472649999999 0.1666666670000000 1 0.4998976720000000 0.6842284789999999 0.0000000000000000 1 0.4523269660000000 0.6779591840000000 0.0000000000000000 1 0.4293888700000000 0.6701918600000000 0.1666666666666667 1 0.3878383430000000 0.6461980570000000 0.1666666666666667 1 0.3696476100000000 0.6302197730000000 0.0000000000000000 1 0.3404881770000000 0.5921194460000000 0.0000000000000000 1 0.3297786650000000 0.5704059339999999 0.1666666666666667 1 0.3173527350000000 0.5240635570000000 0.1666666666666667 1 0.3157715210000000 0.4998976720000000 0.0000000000000000 1 0.3220408160000000 0.4523269660000000 0.0000000000000000 1 0.3298081400000000 0.4293888700000000 0.1666666666666667 1 0.3538019430000000 0.3878383430000000 0.1666666666666667 1 0.3697802270000000 0.3696476110000000 0.0000000000000000 1 0.4078805540000000 0.3404881770000000 0.0000000000000000 1 0.4295940660000000 0.3297786650000000 0.1666666663333333 1 0.4759364430000000 0.3173527350000000 0.1666666670000000 1 0.5001023280000000 0.3157715210000000 0.0000000000000000 1 0.5476730340000000 0.3220408160000000 0.0000000000000000 1 0.5706111300000000 0.3298081390000000 0.1666666670000000 1 0.6121616570000000 0.3538019430000000 0.1666666666666667 1 0.6303523900000000 0.3697802270000000 0.0000000000000000 1 0.6595118230000000 0.4078805540000000 0.0000000000000000 1 0.6702213350000000 0.4295940660000000 0.1666666666666667 1 0.6826472649999999 0.4759364430000000 0.1666666666666667 1 0.6842284789999999 0.5001023280000000 0.3333333333333333 1 0.6779591830000000 0.5476730340000000 0.3333333333333333 1 0.6701918610000001 0.5706111300000000 0.5000000000000000 1 0.6461980570000000 0.6121616570000000 0.5000000000000000 1 0.6302197730000000 0.6303523890000000 0.3333333333333333 1 0.5921194460000000 0.6595118230000000 0.3333333333333333 1 0.5704059339999999 0.6702213350000000 0.5000000000000000 1 0.5240635570000000 0.6826472649999999 0.5000000003333334 1 0.4998976720000000 0.6842284789999999 0.3333333333333333 1 0.4523269660000000 0.6779591840000000 0.3333333333333333 1 0.4293888700000000 0.6701918600000000 0.5000000000000000 1 0.3878383430000000 0.6461980570000000 0.5000000000000000 1 0.3696476100000000 0.6302197730000000 0.3333333333333333 1 0.3404881770000000 0.5921194460000000 0.3333333333333333 1 0.3297786650000000 0.5704059339999999 0.5000000000000000 1 0.3173527350000000 0.5240635570000000 0.5000000000000000 1 0.3157715210000000 0.4998976720000000 0.3333333333333333 1 0.3220408160000000 0.4523269660000000 0.3333333333333333 1 0.3298081400000000 0.4293888700000000 0.5000000000000000 1 0.3538019430000000 0.3878383430000000 0.5000000000000000 1 0.3697802270000000 0.3696476110000000 0.3333333333333333 1 0.4078805540000000 0.3404881770000000 0.3333333333333333 1 0.4295940660000000 0.3297786650000000 0.4999999996666666 1 0.4759364430000000 0.3173527350000000 0.5000000003333334 1 0.5001023280000000 0.3157715210000000 0.3333333333333333 1 0.5476730340000000 0.3220408160000000 0.3333333333333333 1 0.5706111300000000 0.3298081390000000 0.5000000003333334 1 0.6121616570000000 0.3538019430000000 0.5000000000000000 1 0.6303523900000000 0.3697802270000000 0.3333333333333333 1 0.6595118230000000 0.4078805540000000 0.3333333333333333 1 0.6702213350000000 0.4295940660000000 0.5000000000000000 1 0.6826472649999999 0.4759364430000000 0.5000000000000000 1 0.6842284789999999 0.5001023280000000 0.6666666666666666 1 0.6779591830000000 0.5476730340000000 0.6666666666666666 1 0.6701918610000001 0.5706111300000000 0.8333333333333334 1 0.6461980570000000 0.6121616570000000 0.8333333333333334 1 0.6302197730000000 0.6303523890000000 0.6666666666666666 1 0.5921194460000000 0.6595118230000000 0.6666666666666666 1 0.5704059339999999 0.6702213350000000 0.8333333333333334 1 0.5240635570000000 0.6826472649999999 0.8333333336666667 1 0.4998976720000000 0.6842284789999999 0.6666666666666666 1 0.4523269660000000 0.6779591840000000 0.6666666666666666 1 0.4293888700000000 0.6701918600000000 0.8333333333333334 1 0.3878383430000000 0.6461980570000000 0.8333333333333334 1 0.3696476100000000 0.6302197730000000 0.6666666666666666 1 0.3404881770000000 0.5921194460000000 0.6666666666666666 1 0.3297786650000000 0.5704059339999999 0.8333333333333334 1 0.3173527350000000 0.5240635570000000 0.8333333333333334 1 0.3157715210000000 0.4998976720000000 0.6666666666666666 1 0.3220408160000000 0.4523269660000000 0.6666666666666666 1 0.3298081400000000 0.4293888700000000 0.8333333333333334 1 0.3538019430000000 0.3878383430000000 0.8333333333333334 1 0.3697802270000000 0.3696476110000000 0.6666666666666666 1 0.4078805540000000 0.3404881770000000 0.6666666666666666 1 0.4295940660000000 0.3297786650000000 0.8333333330000000 1 0.4759364430000000 0.3173527350000000 0.8333333336666667 1 0.5001023280000000 0.3157715210000000 0.6666666666666666 1 0.5476730340000000 0.3220408160000000 0.6666666666666666 1 0.5706111300000000 0.3298081390000000 0.8333333336666667 1 0.6121616570000000 0.3538019430000000 0.8333333333333334 1 0.6303523900000000 0.3697802270000000 0.6666666666666666 1 0.6595118230000000 0.4078805540000000 0.6666666666666666 1 0.6702213350000000 0.4295940660000000 0.8333333333333334 1 0.6826472649999999 0.4759364430000000 0.8333333333333334 1 %endblock AtomicCoordinatesAndAtomicSpecies # K-sampling (alternative specification using kgrid_cutoff) %block kgrid_Monkhorst_Pack 1 0 0 0.0 0 1 0 0.0 0 0 70 0.0 %endblock kgrid_Monkhorst_Pack # Basis set definition PAO.BasisSize DZP PAO.EnergyShift 50 meV PAO.SplitNorm 0.15 # Real space grid MeshCutoff 200.0 Ry #Convergence of SCF MaxSCFIterations 100 DM.MixingWeight 0.05 DM.NumberPulay 10 DM.Tolerance 0.0001 DM.UseSaveDM .true. # Eigenvalue problem: order-N or diagonalization SolutionMethod transiesta ElectronicTemperature 5.0 K TS.WriteHS .true. TS.NumUsedAtomsLeft 32 TS.NumUsedAtomsRight 32 TS.HSFileLeft 'cnt.TSHS' TS.HSFileRight 'cnt.TSHS' TS.TBT.HSFile 'cnt-system.TSHS' TS.TBT.Emin -4.0 eV TS.TBT.Emax 4.0 eV TS.TBT.NPoints 200 # Density functional (Notice that Xc.authors and XC.functional) XC.functional VDW XC.authors KBM # Molecular Dynamics and relaxations MD.TypeOfRun CG MD.NumCGsteps 0 MD.VariableCell .false. MD.ConstantVolume .true. # Output options WriteCoorInitial .false. WriteCoorStep .true. WriteForces .false. WriteKpoints .false. WriteEigenvalues .false. WriteDM .true. WriteKbands .false. WriteBands .false. WriteWaveFunctions .true. WriteMullikenPop 0 WriteCoorXmol .true. WriteCoorCerius .true. WriteMDXmol .true. WriteMDhistory .true.
Transmission.pdf
Description: Adobe PDF document
