[Pw_forum] how to fix cellside

Carlo Nervi carlo.nervi at unito.it
Tue Jan 16 12:58:21 CET 2018


Do you mean fixed cell?
In this case:

calculation = 'relax'

HTH,

Carlo


2018-01-16 8:13 GMT+01:00 Maxim Arsentev <arsentev at isc.nw.ru>:

>  Dear Quantum-Espresso users and developers,
>
> I need to fix cell side during geometry optimization in espresso. How it
> can be done?
>
> Best wishes,
> Maxim Arsent'ev, Ph.D. (Chemistry)
> Laboratory of research of nanostructures
> Institute of Silicate Chemistry of RAS
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 

------------------------------------------------------------
Prof. Carlo Nervi carlo.nervi at unito.it  Tel:+39 0116707507/8
Fax: +39 0116707855      -      Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy.    http://lem.ch.unito.it/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180116/8c0e8e83/attachment.html>


More information about the users mailing list