[Wien] convergencein afm calculation

NAJMEH SOLTANI naj23s at yahoo.com
Thu May 31 11:03:23 CEST 2007


Dear all users,
  I 'm doing an afm calculation. I use this commandline "runafm_lapw -in1org -in1new3 -qtl 0.05 -cc 0.0001 -NI". the converge goes well but before convergence to .0001 at 20th itteration my scf sycle stops.I save it in a directory and continue with runsp calculation then the convergence limit goes lower than 0.0001 at 20th itteration but I can not see any 1 1 1  which shows that the convergence is finished in the last itteration in STDOUT. analysis shows me that :DIS become gradually smalller and smaller and the :MMTOT is zero in all itterations in both of these executes
   I want to know that my calculation is correct or not and whithout showing 1 1 1 in last itteration in STDOUT, by reaching last convergence limit lower than 0.0001, is my calculation converged or not? 
  My second question is that where I should save the second runsp calculation?
  I'm so Interested to your answeres.
  Regards,
  Najmeh Soltani

       
---------------------------------
Sick sense of humor? Visit Yahoo! TV's Comedy with an Edge to see what's on, when. 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20070531/7cef18ef/attachment.html


More information about the Wien mailing list