Users of this forum are usually kindly requested to provide their name and affiliation, when posting messages!!!!!!!! ;-)
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 <[email protected]> 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 > <[email protected] <mailto:[email protected]>> 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 <[email protected] > > <mailto:[email protected]>> 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 > > [email protected] <mailto:[email protected]> > > http://pwscf.org/mailman/listinfo/pw_forum > > <http://pwscf.org/mailman/listinfo/pw_forum> > > > _______________________________________________ > Pw_forum mailing list > [email protected] <mailto:[email protected]> > http://pwscf.org/mailman/listinfo/pw_forum > <http://pwscf.org/mailman/listinfo/pw_forum> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
