Thank you very much. Do you mean I should add buffer layers or I must only increase the width of my electrodes further?
On 10/1/15, Nick Papior <[email protected]> wrote: > You may have a longer ranging screening length of your electrode. > > Try and add more electrode layers. Generally you just want dQ to be as low > as possible, but sometimes it can be hard. > > See answer below: > > 2015-10-01 11:04 GMT+02:00 Seyed Mohammad Tabatabaei <[email protected]>: > >> 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? >> > Yes. > And adding more electrode layers can/is also part of the 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 >> > > > > -- > Kind regards Nick >
