Thanks Sir *Mohammad Ubaid* *PhD Research Scholar* *Department of Physics* *Jamia Millia Islamia University* *New Delhi - 110025*
*Mohammad Ubaid* *PhD Research Scholar* *Department of Physics* *Jamia Millia Islamia University* *New Delhi - 110025* On Mon, Jun 19, 2017 at 3:50 PM, Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: > 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 <onlymub...@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.cant...@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 <onlymub...@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@pwscf.org >> > http://pwscf.org/mailman/listinfo/pw_forum >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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