[Wien] Res: positions optimizations with min_lapw and Newt.

[Laurence Marks]

Look at
1) The bottom of your case.scf file, which should show you the forces.
If these are small you are done.
2) If they are not (and I suspect that they are not), look at your
case.outputM. I suspect that you will find that you have touching
RMT's. If you do please read the FAQ, and do a clminter to change
them.

On Tue, Apr 15, 2008 at 10:09 AM, Luiz Cláudio Carvalho
<lccfisica at yahoo.com.br> wrote:
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> Dear Laurence.
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>
>
> I want to optimizar my structure with min_lapw. I read the instructions in
> the userguide, but is not clear because I'm new in Wien2k. I run first
>
>
>
> run_lapw -fc 1.0 &  and the results are OK.
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> before I make min_lapw &
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> after sometime the job stop. In the case..dayfile I have:
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> >   stop
> >   mini        (16:45:58) 5.390u 0.030s 0:05.48 98.9%  0+0k 0+0io 176pf+0w
>
> >   stop forces small, minimization stopped
>
> >   relaxation steps summarized in bfesi2_vFeI_si.scf_mini
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> >   relaxed structure and results in bfesi2_vFeI_si.struct, scf, clmsum
>
> >   please use   save_lapw save_file_name   to save the results
>

-- 
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