[Wien] about surface structure optimized

[L. D. Marks]

Please see the section in the UG about minimizing, the "min" command.

On Mon, 12 Jul 2004, WANG Yuan Xu wrote:

> 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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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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>

-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
mailto:L-marks at northwestern.edu
http://www.numis.northwestern.edu
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