[Pw_forum] phonon calculation for optimized geometry

mohnish pandey mohnish.iitk at gmail.com
Sun Apr 18 05:16:09 CEST 2010


Dear users,
                  I want to do phonon calculation for some structures, but
after geometry optimization when I am using optimized geometry parameters
for scf calculation there is difference in stress of scf calculation and
vc-relax calculation which is changing phonon dispersion. Can anybody please
tell me if there is any option to use the data of relax or vc-relax
calculation for phonon dispersion.. Or can I doing phonon calculation along
with relax or vc-relax calculation.?

Thanks a lot in advance,

-- 
Regards,
MOHNISH,
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Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR
09235721300
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