[Wien] positions optimizations with min_lapw and Newt.

[Laurence Marks]

You are approaching this wrong. Please run through the example in the
user guide for optimizing the positions for TiO2 and also read the
optimization FAQ at
http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf

On Tue, Apr 8, 2008 at 9:05 AM, Luiz Cláudio Carvalho
<lccfisica at yahoo.com.br> wrote:
> 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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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED