Dear all, I have attached the three last steps of my transiesta convergence at 0 Volts bias. Even at this bias, there exists a difference beween Qsol and Qtot.
Is this difference which is equal to 0.337 tolerable? Is there any method to assess the maximum tolerable difference in my calculation? Does it cause my calculated currents to become invalid or in any case the convergence is reached, the currents are valid? I have read many previous threads about this on the forum. In case my questions are answered in some threads, I would be really grateful if someone send the links. TranSiesta: Qsol,Qtot: 1008.337 1008.000 1.000 transiesta: 20 -49567.1342 -49567.1262 -49567.1262 0.0003 -3.0035 TranSiesta: Qsol,Qtot: 1008.338 1008.000 1.000 transiesta: 21 -49567.1436 -49567.1348 -49567.1348 0.0002 -3.0035 TranSiesta: Qsol,Qtot: 1008.339 1008.000 1.000 transiesta: 22 -49567.1335 -49567.1341 -49567.1341 0.0001 -3.0035 TranSiesta: Qsol,Qtot: 1008.339 1008.000 1.000 transiesta: 23 -49567.1320 -49567.1330 -49567.1330 0.0001 -3.0035 One other critical question for me is that how should I know my Qtot is correct? The parameters below are used in my calculation. The width of my electrodes are about 11 Angstroms which guarantees nearest neighbor only interactions. Is it correct that I increase the TS.ComplexContour.NPoles, TS.ComplexContour.NCircle, TS.ComplexContour.NLine, and TS.biasContour.NumPoints all by one and see if Qtot is still equal to 1008.000? Is this what is called convergence test? Best wishes, Mohammad, SystemName scat SystemLabel scat %block kgrid_Monkhorst_Pack 6 0 0 0.0 0 1 0 0.0 0 0 3 0.0 %endblock kgrid_Monkhorst_Pack xc.functional GGA xc.authors PBE MeshCutoff 300.0 Ry SolutionMethod transiesta OccupationFunction MP ElectronicTemperature 300 K MaxSCFIterations 300 DM.NumberPulay 6 DM.NumberBroyden 0 DM.MixingWeight 0.1000000000 DM.OccupancyTolerance 0.1000000000E-11 DM.NumberKick 0 DM.KickMixingWeight 0.5000000000 DM.Tolerance 0.1000000000E-03 UseSaveData T DM.UseSaveDM T ON.UseSaveLWF T MD.UseSaveXV T MD.UseSaveCG T MD.NumCGsteps 0 MD.TypeOfRun CG MD.VariableCell F MD.MaxCGDispl 0.2000000000 Bohr MD.MaxForceTol 0.02 eV/Ang PAO.SplitNorm 0.15392 PAO.BasisSize DZP %include POSITIONS.fdf # transiesta information TS.MixH T # GENGF OPTIONS TS.ComplexContour.Emin -28 eV TS.ComplexContour.NPoles 16 TS.ComplexContour.NCircle 16 TS.ComplexContour.NLine 10 # BIAS OPTIONS TS.biasContour.NumPoints 10 TS.BiasContour.Eta 0.000001 Ry # TS OPTIONS TS.Voltage 0.0 eV # TBT OPTIONS TS.TBT.Emin -3 eV TS.TBT.Emax +3 eV TS.TBT.NPoints 500 TS.TBT.NEigen 3 TS.TBT.Eta 0.000001 Ry # Write electrode hamiltonian TS.SaveHS .true. TS.SaveLead .true. # LEFT ELECTRODE TS.HSFileLeft ./elec.TSHS TS.NumUsedAtomsLeft 48 TS.BufferAtomsLeft 0 # RIGHT ELECTRODE TS.HSFileRight ./elec.TSHS TS.NumUsedAtomsRight 48 TS.BufferAtomsRight 0
