[Wien] Geometry minimizer via PORT (min_lapw)

[Laurence Marks]

The only time to use PRATT in case.inm is to start mBJ (sometimes) and for
very special cases such as some isolated atoms. Otherwise it is a very,
very, very, very, very, very bad idea.

PORT will probably still work OK, but it is not certain. I give it a 50%
chance. Moving some of the atoms via MSR1a "breaks" some of the logical
within PORT, so could lead to problems. It will depend a lot upon many
details, so I cannot predict.

N.B., make sure that the way run_lapw (or runsp_lapw) is being run does not
have a "-min" in it, check what you used for the "-j" option.

On Wed, Apr 29, 2015 at 1:05 PM, Mohammed Abujafar <mabujafar at yahoo.com>
wrote:

>  Dear WIEN2k Developers and users,
> Hi!
> I am using Geometry minimizer via PORT (min_lapw) for doing supercell
> calculations.I switched to  PORT in the file case.inM.While the job  is
> running ,I checked the case.inm and I found  that MSR1a has been inserted
> automatically in the file case.inm. I have changed it to MSR1.Is that Ok?
> Is it Ok to use PRATT in the case.inm for PORT minimization method? Thank
> you very much in advance.
> With best regards
> Mohammed
>
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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