[Pw_forum] Phonon band with spin-orbit coupling
dingfu.shao at gmail.com
Fri Sep 26 12:49:54 CEST 2014
Thanks a lot for your reply! It works!
Yours DF Shao
From: Andrea Dal Corso
Date: 2014-09-26 15:29
Subject: Re: [Pw_forum] Phonon band with spin-orbit coupling
>From the q2r.f90 file:
! fildyn : input file name (character, must be specified)
! "fildyn"0 contains information on the q-point grid
! "fildyn"1-N contain force constants C_n = C(q_n)
! for n=1,...N, where N is the number of q-points
! in the irreducible brillouin zone
! Normally this should be the same as specified
! on input to the phonon code
! In the non collinear/spin-orbit case the files
! produced by ph.x are in .xml format. In this case
! fildyn is the same as in the phonon code+the .xml
q2r reads the .xml files. You have only to add the .xml extension in the
input fildyn name.
Andrea Dal Corso Tel. 0039-040-3787428
SISSA, Via Bonomea 265 Fax. 0039-040-3787249
I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
On Fri, 2014-09-26 at 08:25 +0800, Dingfu Shao wrote:
> Dear all,
> Usually, the phonon band can be obtained using q2r.x and matdyn.x form
> *.dyn files.
> Recently, I did a phonon calculation with spin-orbit coupling. I found the
> obtained filedyn was formated as " *.xml". Therefore, q2r.x can not work.
> In such condition, how can I plot the phonon band?
> DF Shao
> Pw_forum mailing list
> Pw_forum at pwscf.org
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