[Pw_forum] problem with phonon calculation
chaitanya varma
chvar81 at yahoo.co.in
Sat Sep 5 08:39:08 CEST 2015
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 MAsst ProfessorGITAM UniversityIndia
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