Thank you very much. I misused width. I should have said length instead. Thanks again.
On 10/1/15, Nick Papior <[email protected]> wrote: > add additional screening electrode layers, the length of the screening > electrode layers. (not width, nor buffer) > > 2015-10-01 11:39 GMT+02:00 Seyed Mohammad Tabatabaei <[email protected]>: > >> 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 >> > >> > > > > -- > Kind regards Nick >
