Dear Chaitanya As the error message says you cannot use "occupations=tetrahedra" with the phonon code since this approach is not implemented The only solution is to use a smearing instead Best regards, Dario
On Sat, Sep 5, 2015 at 8:39 AM, chaitanya varma <[email protected]> wrote: > Dear Sir, > I am trying to calculate DOS, pDOS and phonon densities etc of PbTiO3 > -(tetragonal structure) > SCF, NSCF and BANDS calculations worked out nicely with tetrahedra, > but while doing ph.x calculation i am getting the following error > > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine phq_setup (1): > phonon + tetrahedra not implemented > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > can i know where i am doing wrong. > i am attaching the scf.in and phG.in/out files > > thanks and regards > > Chaitanya Varma M > Asst Professor > GITAM University > India > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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