You are right, thank you Paolo
On Tue, Nov 3, 2015 at 6:21 AM, Prasenjit Ghosh <[email protected]> wrote: > 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, > > Prasenjit > > -- > PRASENJIT GHOSH, > IISER Pune, > Dr. Homi Bhabha Road, Pashan > Pune, Maharashtra 411008, India > > Phone: +91 (20) 2590 8203 > Fax: +91 (20) 2589 9790 > > _______________________________________________ > 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 Phone +39-0432-558216, fax +39-0432-558222
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