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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
