[Wien] Regarding Relaxation calculation

[Laurence Marks]

You can edit by hand case.inM, setting values to zero.

However, this is often bad science. People think that, for instance for a
surface, fixing some atoms is a better model and faster. Neither is true.

You should have a very, very good reason to fix an atomic position.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Wed, May 29, 2019, 06:44 Shamim Sk <shamimsk20 at gmail.com> wrote:

> Dear Prof. P. Blaha & WIEN2k Community,
>
>   In relaxation calculation using "run_lapw -min -fc 0.5 -ec 0.0001 -cc
> 0.001" , is it possible to keep the positions of some of the atoms in the
> supercell fixed  ?
>
>
>
> Thank you,
> Shamim Sk
> IIT Mandi, HP, India.
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