<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Lorenzo,<div class=""><br class=""></div><div class="">thanks for your answer. This workaround works, but a little correction is needed in PHonon/PH/io_dyn_mat.f90</div><div class=""><br class=""></div><div class="">CALL iotk_open_read( iunout, FILE = TRIM( fildyn ) // '.xml', &</div><div class="">HAS TO BE REPLACED WITH</div><div class="">CALL iotk_open_read( iunout, FILE = TRIM( fildyn ), &</div><div class=""><br class=""></div><div class="">because fildyn passed to read_dyn_mat_param subroutine ALREDy has xml extension. Without it q2r.x complains</div><div class="">with error</div><div class="">¸ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div> Error in routine read_dyn_mat_param (1):<br class=""> error opening the dyn mat file<br class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<div class="">even though the dye file is there.<br class=""><div class=""><br class=""></div><div class="">I don’t know if this modification breaks other executables (e.g. ph.x) using the same subroutine, though.</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">PS Is there not way to skip this xml machinery, forced only in the non collinear case?</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 28 Mar 2017, at 16:16, Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr" class="">lorenzo.paulatto@impmc.upmc.fr</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class="">On Tuesday, March 28, 2017 4:02:58 PM CEST Giovanni Cantele wrote:<br class=""><blockquote type="cite" class="">Hi all,<br class=""><br class="">I’m trying a phonon calculation in non collinear case, when as specified in<br class="">q2r.f90 header dynamical matrix files are written in xml format.<br class=""></blockquote><br class="">Dear giovanni, you can always (and in this case must) specify the list of file <br class="">by hand, you can make an input for q2r like this:<br class=""><br class="">&input<br class=""> fildyn="bogus.xml" ! <- this triggers the xml machinery<br class=""> ...<br class="">/<br class=""> nqx nqy nqz<br class=""> nqirr<br class=""> NAME.dyn.1<br class=""> NAME.dyn.2<br class=""> ..<br class=""> NAME.dyn.nqirr<br class=""><br class="">As "fildyn" you specify any bogus string ending with ".xml", this file must not <br class="">exist. <br class=""><br class="">Then, after the namelist, you specify the size of the grid (nqx nqy nqz), then <br class="">the number of q-points (or the number of dyn* files) then you list all the <br class="">files, without the ".xml" postfix.<br class=""><br class="">Personally, I do not see the point of the xml dyn mat files, as they contain no <br class="">more information than the usual ones, maybe in some exotic case they are <br class="">necessary. At least with this workaround you should able to use them. <br class=""><br class="">hth<br class=""><br class="">-- <br class="">Dr. Lorenzo Paulatto <br class="">IdR @ IMPMC -- CNRS & Université Paris 6<br class="">phone: +33 (0)1 442 79822 / skype: paulatz<br class="">www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" class="">http://www-int.impmc.upmc.fr/~paulatto/</a><br class="">mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05<br class=""><br class="">_______________________________________________<br class="">Pw_forum mailing list<br class=""><a href="mailto:Pw_forum@pwscf.org" class="">Pw_forum@pwscf.org</a><br class="">http://pwscf.org/mailman/listinfo/pw_forum</div></div></blockquote></div><br class=""><div class="">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class="">e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.fisica.unina.it/~cantele" class="">http://people.fisica.unina.it/~cantele</a><br class=""></div>
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