[Pw_forum] phonon calculation of optimized structure
mohnish pandey
mohnish.iitk at gmail.com
Sat Apr 17 15:45:36 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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