[Pw_forum] Quantum Espresso

Ubaid Mohd onlymubaid at gmail.com
Mon Jun 19 12:14:19 CEST 2017


Then only for scf run, following the relaxation run, whether we use initial
coordinates or optimized coordinates

On Mon, Jun 19, 2017 at 3:29 PM, Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:

> Users of this forum are usually kindly requested to provide their name and
> affiliation, when posting messages!  ;-)
>
> If, after a relaxation run, you execute an nscf (e.g. for band structure
> or DOS ) calculation, the code will automatically read optimised positions
> from outdir, even though the input file contains the initial coordinates.
> On the other hand, for an scf run, following a relaxation run, even though
> the outdir contains information about the relaxed coordinates, pw.x will
> always use the positions specified in the input file (you might want to
> calculate total energy and other properties at geometries other than the
> relaxed one).
>
> Giovanni
>
>
> > On 19 Jun 2017, at 09:58, Ubaid Mohd <onlymubaid at gmail.com> wrote:
> >
> > Dear all,
> > I have run some relaxed calculations. In case of scf /nscf/band
> calculations what coordinates should I be use, optimized coordinates from
> relaxed output file or by default it takes from prefix
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
> _______________________________________________
> 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/20170619/92b06775/attachment.html>


More information about the users mailing list