[Pw_forum] about ph.x

Konzern pwscfklt at gmail.com
Fri Mar 24 17:26:31 CET 2006


Hi everyone,

I know that if you want to obtain the phonon DOS or dispersion curve,
you should firstly do a scf calculation by pw.x and then an nscf one
at a generic q-point followed by a ph.x calculation. When you have
finished on a mesh of q-points, you can obtain the real space force
constant and then derive the phonon frequencies at any q-point.

The ASR is usually applied in the last step. My question is, if it is
possible to exert the ASR directly in the ph.x calculation, so we
can obtain the same frequencies in that step as those obtained in
the last step for a given q-point.

Thanks.

Konzern
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