[Pw_forum] Quantum Espresso

[Giovanni Cantele]

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The scf run reads the position in the input file, whichever run has come before. nscf read positions from outdir, if any

Giovanni

> On 19 Jun 2017, at 12:14, Ubaid Mohd <onlymubaid at gmail.com> wrote:
> 
> 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 <mailto: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 <mailto: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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