[Pw_forum] Pulay Stress

[stefano de gironcoli]

yes and no.

By default the computed stress is the derivative of the energy at 
constant number of PW and the Pulay stress is not estimated.
You should check the PW basis is large enough that the stress is 
converged (hence Pulay stress is negligible).
An alternative is to use the smooth-cutoff trick implemented by the 
variables
ECFIXED, QCUTZ,Q2SIGMA (in the &system namelist)
See M. Bernasconi et al, J. Phys. Chem. Solids 56, 501 (1995),
doi:10.1016/0022-3697(94)00228-2 for an explanation

stefano


On 22/03/2017 12:30, Umesh Roy wrote:
> Dear Q.E users,
>
>    Does the Q.E code calculate Pulay stress?
>
>
> Thank you all.
> /*
>
>
>
>
> ---------------------------------------------------------------------
>
> Umesh Chandra Roy*
> Research Scholar, School of Physical Sciences
> Jawaharlal Nehru University, New Delhi-110067,
> /
> /India.
> /
> /Email:*umesh24crp at gmail.com* <mailto:Email%3Aumesh24crp at gmail.com>
> /
> /Mobile:*+919868022722*/
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170322/04b2b3cb/attachment.html>