[Pw_forum] Probable bug in dynmat.f90 in versions 5.1, 5.1.2 and 5.2.1

Prasenjit Ghosh prasenjit.jnc at gmail.com
Tue Nov 3 06:21:36 CET 2015

Dear all,

I think there is a minor bug in the dynmat.f90 in the above versions of the
phonon code. This bug is related to the reading of the crystal axis from
"matdyn.xml" file (when one does a spin-orbit/non-collinear phonon
calculation) and converting them in units of alat.

In line 170 of the code at(3,3) (read from the .xml file) is divided by
a0=celldm(1). However, in the .xml file, "at" is already in units of alat.

This results in printing of wrong lattice vectors, when one tries to see
the phonon modes in xsf. Commenting off line no 170 gives correct results.

With regards,


Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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