[Wien] about surface structure optimized

WANG Yuan Xu wang.yuanxu at nims.go.jp
Mon Jul 12 03:11:52 CEST 2004


Dear all,

I condtruct a 9 layers surface structure of BaTiO3, and I want to optimize its structure. 
But when I "run_lapw -fc 1 ", Force converged can be reached. The FGL is large. 
If i change atoms position by hand, I found the force on atom change without rule.
How should I do?

Best    
 				

        WANG Yuan Xu
        wang.yuanxu at nims.go.jp
          2004-07-12




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