In metals, the convergence of phonons with respect to the k-point grid can be quite hard. For some obscure reasons, if the following conditions are met: - phonon wave-vector q not commensurate with k-point grid - semicore electrons in valence convergence is especially hard.
Paolo On Tue, Jun 9, 2015 at 9:09 AM, Umesh Roy <[email protected]> wrote: > Dear All, > I have a problem of determining the phonon calculation for > iridium at high symmetry points. I calculated the phonons at different high > symmetry points for different set of k grid (used in the first part of scf > calculation). I get different phonon frequencies for each set of k grid at > any particular phonon wave vector q. The variation in phonon frequencies > is not negligible in fact 40-50%. How is it possible? Here in the following > I attached the input files for pwscf and phonon calculation. Please help. > Thank you in advance. > > > > > > > > > > > *---------------------------------------------------------------------Umesh > Chandra RoyResearch Scholar, School of Physical SciencesJawaharlal Nehru > University, New Delhi-110067,* > > *India.* > > *Email:[email protected] <email%[email protected]>* > *Mobile:+919868022722 <%2B919868022722>* > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy hone +39-0432-558216, fax +39-0432-558222
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