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 >
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