[Wien] positions optimizations with min_lapw and Newt.

Luiz Cláudio Carvalho lccfisica at yahoo.com.br
Tue Apr 8 16:05:10 CEST 2008


Dear all,
   
  I´m new in Wien2k. I want to optimizar the positions in a unit cell with 48 atoms. I want to using the option NEWT. I run_lapw -fc 1.0 &. The result is Ok. Then I create the file case.inM and change the position of the atoms that I want to optimizar. I Have 3 questions that the userguide is not clear. 
   
  1) How I create the file case.finM?
  2) After creating the file case.finM it is only to run min_lapw?
  3) How to known if is it varying the wanted positions and converging correctly? 
   
  Thanks for help
   
  Luiz Cláudio
   

       
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