On Tuesday, March 28, 2017 4:02:58 PM CEST Giovanni Cantele wrote: > 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.
Dear giovanni, you can always (and in this case must) specify the list of file by hand, you can make an input for q2r like this: &input fildyn="bogus.xml" ! <- this triggers the xml machinery ... / nqx nqy nqz nqirr NAME.dyn.1 NAME.dyn.2 .. NAME.dyn.nqirr As "fildyn" you specify any bogus string ending with ".xml", this file must not exist. Then, after the namelist, you specify the size of the grid (nqx nqy nqz), then the number of q-points (or the number of dyn* files) then you list all the files, without the ".xml" postfix. Personally, I do not see the point of the xml dyn mat files, as they contain no more information than the usual ones, maybe in some exotic case they are necessary. At least with this workaround you should able to use them. hth -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 phone: +33 (0)1 442 79822 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
