Thanks for response. How did you fix this problem?
Sometimes, I rerun the transiesta calculation without changing any parameters in the input fdf file that previously stopped, and found the calculation can complete normally. Certainly, it still cannot converge in 500 steps. I don’t know what happened. Hu Qiu. _____ 发件人: [email protected] [mailto:[email protected]] 代表 zahra akbarinejad 发送时间: 2011年7月10日 19:59 收件人: [email protected] 主题: Re: [SIESTA-L] About the convergence of transiesta 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 Â
