If you are running separate scripts then yes, you have to update atomic positions and cell parameters in scf.in (take these from relax.out).
On Wed, Feb 22, 2017 at 12:45 PM, Himani Mishra <[email protected]> wrote: > Do we need to change the values in the scf input file or it will take the > optimised values while doing scf calculations taking reference from the > output directory? > > On 22-Feb-2017 12:24 PM, "shantanu agnihotri" <[email protected]> > wrote: > >> You can compare atomic positions and cell parameters in relax.out and >> scf.in files. >> >> On Wed, Feb 22, 2017 at 12:16 PM, Himani Mishra <[email protected]> >> wrote: >> >>> Dear sir, >>> >>> I am new here and having a doubt that after relaxation how I should >>> ensure that in scf and further calculations my relaxed structure is being >>> taken and not the structure I have taken initially? >>> >>> Regards, >>> Himani MIshra >>> Research Scholar >>> IIIT Allahabad >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >> -- >> Shantanu Agnihotri >> Graduate student >> NANOLAB@IITK >> >> "ॐ असतो मा सद्गमय । तमसो मा ज्योतिर्गमय ।। >> मृत्योर्मामृतं गमय । ॐ शान्ति शान्ति शान्ति ।।" >> >> _______________________________________________ >> 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 > -- Shantanu Agnihotri Graduate student NANOLAB@IITK "ॐ असतो मा सद्गमय । तमसो मा ज्योतिर्गमय ।। मृत्योर्मामृतं गमय । ॐ शान्ति शान्ति शान्ति ।।"
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