[Wien] Geometry minimizer via PORT (min_lapw)

[Mohammed Abujafar]

Dear Prof. Laurence,
Thanks a lot for your nice clarification.Using MSR1a minimizer takes 25 days to finish the minimization for 100 atoms supercell. I added DRIFT as you mentioned at the bottom of the case.inm file and it works fine even computationally is so expensive.I am trying now to use the port minimizer and  is working fine with MSR1a in case.inm and even after switching to MSR1 in case.inm for 40 atoms supercell .The job is still running and it seems to me the forces on the atoms are decreasing smoothly.Using  NEW1 minimizer for optimizing the 100 atoms with MSR1a in case.inm was starting reasonably but after switching to MSR1 in case.inm it is running badly for ec ,cc and fc convergent.I got confused what to do! 
With best regardsMohammed



 


     On Wednesday, April 29, 2015 8:05 PM, Mohammed Abujafar <mabujafar at yahoo.com> wrote:
   

 Dear WIEN2k Developers and users,Hi!I am using Geometry minimizer via PORT (min_lapw) for doing supercell calculations.I switched to  PORT in the file case.inM.While the job  is running ,I checked the case.inm and I found  that MSR1a has been inserted automatically in the file case.inm. I have changed it to MSR1.Is that Ok? Is it Ok to use PRATT in the case.inm for PORT minimization method? Thank you very much in advance.With best regardsMohammed
 

  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150429/108003a7/attachment.html>