Dear friends! I`m just starting make a computation in TranSiesta. I have three very important for myself questions.
1.) I don`t understand physical properties of such parameters: TS.ComplexContour.NPoles, TS.ComplexContour.NCircle, TS.ComplexContour.NLine, TS.NumUsedAtomsLeft, TS.ReplicateA1Left, TS.ReplicateA2Left. Last two I can`t find in Siesta manual. I`ll try to find this parameters in other resources (like in http://wiki.tstutorial.dreamhosters.com/wiki/Main_Page), but if somebody can help me by writing few words of explanation or can give me some other links, I`d be very happy :o) 2.) I calculated in Transiesta 10-AGNR with zero bias - 0 eV. Then by TBTrans - T(E). Some of T are: 1,46; 1,90; 1,08. So I think that 0<T(E)<=1, because T is normalized on 1. Am I right? I`ve some errors in my calculating? 3.) I`ve tried to calculate in Transiesta 10-AGNR with bias - 0.1eV. But I`d very bad results: Energies have been diverging, unit cell has been collapsing to chaotic set of atoms. Before it`s calculating I had been made Siesta calculating with good results. Please, can anybody help me? Main input data is here: NumberOfAtoms 10 NumberOfSpecies 1 MeshCutoff 300 Ry # 300 Ry-OK for carbon (see Emilio) %block ChemicalSpeciesLabel 1 6 C_2 %endblock ChemicalSpeciesLabel LatticeConstant 4.290187 Ang # Lattice constant alat %block LatticeParameters # 15 15 1 90 90 90 %endblock LatticeParameters %block kgrid_Monkhorst_Pack 1 0 0 0.0 0 1 0 0.0 0 0 10 0.0 %endblock kgrid_Monkhorst_Pack ElectronicTemperature 100 K # Temp. for Fermi smearing, Used only if SolutionMethod = diagon xc.functional LDA # Exchange-correlation functional,LDA(d.v.)or GGA xc.authors PZ # SpinPolarized T # SolutionMethod Transiesta #Diagon orTransiesta-if you`ve TS-DenMatxfile Diag.ParallelOverK .false. Diag.DivideAndConquer .true. # TS.MixH yes # # SCF options MaxSCFIterations 100 # Maximum number of SCF iter DM.NumberPulay 8 # One Pulay every 8 iter DM.MixingWeight 0.1 # New DM amount for next SCF cycle DM.MixSCF1 T DM.Tolerance 1.d-2 # Tolerance in maximum difference DM.UseSaveDM true # to use continuae..ion files #ElectronicTemperature 100 meV # Temp. for Fermi smearing WriteCoorStep .true. WriteForces .true. WriteXML F WriteEigenvalues yes SaveRho .true. SaveDeltaRho .true. SaveHS .true. SaveElectrostaticPotential True UseSaveData T # MD variables MD.TypeOfRun CG MD.VariableCell T # optimization of geometry. if use Broyden, Fire, or CG. MD.NumCGsteps 25 #used only if MD.TypeOfRun is CG or Broyden AtomicCoordinatesFormat Ang # Format for inates %block AtomicCoordinatesAndAtomicSpecies -0.03119221 -0.00000023 75.35037848 1 1 C_2 1.19741076 0.00000253 74.59110436 1 2 C_2 1.19738994 0.00000253 73.14502056 1 3 C_2 -0.03098215 -0.00000046 72.38565945 1 4 C_2 -1.14391432 0.00000217 73.24357774 1 5 C_2 -1.14518583 -0.00000104 74.49320101 1 6 C_2 2.42644461 -0.00000068 75.35049618 1 7 C_2 3.54015774 0.00000200 74.49310889 1 8 C_2 3.54003654 -0.00000012 73.24335914 1 9 C_2 2.42646881 0.00000005 72.38603435 1 10 C_2 %endblock AtomicCoordinatesAndAtomicSpecies # Transiesta information # GF OPTIONS TS.ComplexContour.Emin -25.0 eV TS.ComplexContour.NPoles 10 TS.ComplexContour.NCircle 100 TS.ComplexContour.NLine 10 # BIAS OPTIONS TS.biasContour.NumPoints 50 # TS OPTIONS TS.Voltage 0.1 eV # TBT OPTIONS TS.TBT.Emin -25.0 eV TS.TBT.Emax +10.0 eV TS.TBT.NPoints 100 TS.TBT.NEigen 50 # Write hamiltonian TS.SaveHS .true. # LEFT ELECTRODE TS.HSFileLeft GNR.TSHS TS.ReplicateA1Left 1 TS.ReplicateA2Left 1 TS.NumUsedAtomsLeft 03 TS.BufferAtomsLeft 0 # RIGHT ELECTRODE TS.HSFileRight GNR.TSHS TS.ReplicateA1Right 1 TS.ReplicateA2Right 1 TS.NumUsedAtomsRight 03 TS.BufferAtomsRight 0 Thank you in advance, Mayya D.
