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 ।।"
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