[Wien] basic-question-about-PORT-mini

[Peter Blaha]

The whole procedure is managed by the script min_lapw.

It starts an scf cycle (run_lapw ...)
then it calls   the  program mini  (x mini)
and this program reads the struct file and forces (also of previous 
steps) and eventually uses the PORT method to calculate the new atomic 
positions (including the proper symmetry) and writes a new case.struct file.
min_lapw then initiatess another scf cycle and this goes on untile 
forces are small.

Am 16.02.2016 um 18:49 schrieb ‪Amir lot‬ ‪:
> Dear Prof. L. Marks,
> Thanks for your reply.
> Can I know the steps of your PORT-program step by step along with the
> job that step/program does?
> If it is possible please as:
> For example : XXX program reads struct file and ....
> YYY program gets Energy and ....
> ZZZ program checks symmetry ......
>
> With best,
> Amir
>
>
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