[Wien] positions optimizations with min_lapw and Newt.

[Laurence Marks]

N.B., I just noticed that the optimization notes don't mention
pairhess. Please look at the user guide for this code. (I will put
updating the optimization notes onto my "to do" list.)

On Tue, Apr 8, 2008 at 9:22 AM, Laurence Marks <L-marks at northwestern.edu> wrote:
> 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
>



-- 
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