Your electrode length is almost certainly too small, you must ensure principal cell connections, only. Try and double your electrode.
-- Kind regards Nick Papior On 30 Oct 2015 00:54, "Damien Tristant" <[email protected]> wrote: > Dear Everybody > > I 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. > >
