[Pw_forum] possible filename inconsistency between ph.x and q2r.x ????

[Giovanni Cantele]

Hi all,

I’m trying a phonon calculation in non collinear case, when as specified in q2r.f90 header dynamical matrix files are written in xml format.

Indeed, after successful run of ph.x I find several files like
SOMENAME.dynX.xml, where X=1,2,…

Unfortunately, the SOMENAME.dyn0 file HAS not xml extension and format.

That means that q2r.x complains (and exits with error) because if I set therein
fildyn=‘SOMENAME.dyn’
then the error is
file SOMENAME.dyn1 missing!
whereas if I set therein
fildyn=‘SOMENAME.dyn.xml'
the error is
file SOMENAME.dyn0.xml not found

Maybe there could be a filename inconsistency for dyn0 file, as detailed here:
>>>> q_points.f90
  IF (ionode) &
     OPEN (unit=iudyn, file=TRIM(fildyn)//'0', status='unknown', iostat=ierr)

>>>> q2r.f90
OPEN (unit=1, file=TRIM(fildyn)//'0'//post, status='old', form='formatted', &
          iostat=ierr)


Or maybe (and likely!) I’m doing something wrong. Can anybody help me in solving this issue?

Thanks,

    Giovanni


-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.fisica.unina.it/~cantele