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

[Paolo Giannozzi]

You are right, thank you

Paolo

On Tue, Nov 3, 2015 at 6:21 AM, Prasenjit Ghosh <prasenjit.jnc at gmail.com>
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
>
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-- 
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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