[QE-users] Pressure dependent geometry optimization in QE

[Paolo Giannozzi]

On Tue, Jun 18, 2019 at 7:18 AM Soumyadeep <soumyadeep at rrcat.gov.in> wrote:

   Please note, "press" flag in "vc-relax" calculation not worked for me.
>
Relaxed and unrelaxed structure gave same band structure. Hence there is
> no effect of pressure.
>

is the final pressure equal to the value specified in "press"? if so, it
works

Paolo



>
> with best regards
> Soumyadeep
> -------------------------------------------------------------------
> Soumyadeep Ghosh,
> Senior Research Fellow,
> Indus Synchrotrons Utilization Division,
> Raja Ramanna Centre for Advanced Technology, Indore, India-452013
> Mob: (+91)9424664553
> User Lab: 0731244-2580
> Email: soumyadeepghosh35 at gmail.com, soumyadeep at rrcat.gov.in
> -------------------------------------------------------------------
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190618/a666967c/attachment.html>