[Wien] Problem with force minimization

Saeed Bahramy bahramy at riken.jp
Tue Oct 26 09:36:52 CEST 2010


Dear all,

I'm trying to do force minimization using WIEN2K. I've tried different  
schemes including PORT, NEW1 and NEWT, with different step sizes for  
ionic movements, but none of them has worked so far. Regardless of  
them method I use,  the forces reach to certain values after few steps  
and then remain unchnaged (better to say that they tends to  oscillate  
around some certain values). My system is rather simple and due to  
symmetry consideration, the force values need to be minimized only  
along the z axis.

For minimization, I use the command: min_lapw -j "run_lapw -I -fc 1. - 
ec 0.00001 -i 40"

Could somebody tell me what I need to add or change in my command line  
or in the input files, in order to optimize the atomic positions.

Your help is greatly appreciated,
Sincerely,
S. Bahramy


  
  


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