Hi perhapse it depends to your computer. namely in the middle of run it can not continue. then the program stops without any error. This happened for me.
On Sun, Jul 10, 2011 at 1:24 PM, Hu Qiu <[email protected]> wrote: > Dear all,**** > > ** ** > > We constructed a graphene nanogap and tried to calculate its transport > properties. Pls see the attached file for our model (model.JPG), the red > atoms in graphene are the electrodes and the cyan atoms are the scattering > region. However, after successfully optimizing the system, we found it very > difficult to converge in transiesta calculation and sometimes the run > suddenly stopped without any error message. Below is the lowermost part of > the output file.**** > > ** ** > > TranSiesta: Qsol,Qtot: 1003.732 1008.000 1.000**** > > transiesta: 407 -38476.1444 -38449.0654 -38449.0654 1.1437 -5.5380* > *** > > TranSiesta: Qsol,Qtot: 982.619 1008.000 1.000**** > > transiesta: 408 -38632.6402 -38447.6087 -38447.6087 3.4957 -5.5380* > *** > > TranSiesta: Qsol,Qtot: 962.912 1008.000 1.000**** > > transiesta: 409 -38721.4507 -38445.9697 -38445.9697 8.0143 -5.5380* > *** > > TranSiesta: Qsol,Qtot: 1017.218 1008.000 1.000**** > > transiesta: 410 -38473.8597 -38452.6161 -38452.6161 1.3445 -5.5380* > *** > > TranSiesta: Qsol,Qtot: 1014.635 1008.000 1.000**** > > transiesta: 411 -38445.4879 -38452.8883 -38452.8883 1.4824 -5.5380* > *** > > TranSiesta: Qsol,Qtot: 1032.013 1008.000 1.000**** > > transiesta: 412 -38522.8264 -38452.0826 -38452.0826 3.1563 -5.5380* > *** > > ** ** > > We listed below the major parameters of transiesta calculation.**** > > Attachments are all the input fdf files we used in transiesta calculation > (including coordinate of structure), whose parameters settings are taken > from http://www.mail-archive.com/[email protected]/msg01041.html.**** > > ** ** > > Could anyone help us check the input files to see what mistakes we made? > Was the structure of system optimized improperly?**** > > ** ** > > Any help will be greatly appreciated. **** > > ** ** > > Best regards **** > > ** ** > > Hu Qiu**** > > ** ** > > ** ** > > *#Major parameter settings in fdf file* > > MaxSCFIterations 1000 **** > > #DM.Tolerance 1.d-5 **** > > 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 **** > > ** ** > > # Transiesta information**** > > SolutionMethod Transiesta **** > > # 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.UpdateDMCROnly F**** > > ** ** > > # 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 ../4-Electrode-Nanogap/elec.TSHS **** > > TS.NumUsedAtomsLeft 64**** > > TS.BufferAtomsLeft 48**** > > ** ** > > # RIGHT ELECTRODE**** > > TS.HSFileRight ../4-Electrode-Nanogap/elec.TSHS **** > > TS.NumUsedAtomsRight 64**** > > TS.BufferAtomsRight 48**** > > ** ** >
