[Pw_forum] Phonon band with spin-orbit coupling

Andrea Dal Corso dalcorso at sissa.it
Fri Sep 26 09:29:01 CEST 2014

>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 
  !                   extension.

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?
> Yours
> DF Shao
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