[Pw_forum] Quantum Espresso

[Ubaid Mohd]

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
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