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]> 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]> 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] > > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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