[Wien] structural optimization

hazem salem salemhadihazem at yahoo.com
Mon Dec 12 15:39:39 CET 2005


Dear Wien users,
                          I'm doing structural optimization or a surface using the command:
   
  min_lapw   -j "runsp_lapw -I  -i 100 -fc 1.0", for the topmost two layers, however my calculations stop with forces larger than 1 , about 15 or sometimes more , so what could be the reason of stopping before convergence is obtained?
   
  thank you
  Hazem
   

			
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