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<div dir="ltr" data-setdir="false">Thank you very much for the in detail reply.</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">I will try this and let you know</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">D.<br></div><div><br></div>
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On Thursday, October 10, 2019, 2:16:49 a.m. CST, Lorenzo Paulatto <paulatz@gmail.com> wrote:
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<div><div dir="ltr"><br clear="none">> But the problem is this gives espresso.ifc2.xml which cannot use with <br clear="none">> ShengBTE. If there is a way to convert *.xml to normal format it will work.<br clear="none"><br clear="none"><br clear="none">I found in my old files one input that should work:<br clear="none"><br clear="none"> &input<br clear="none"> fildyn = 'BOGUS.xml'<br clear="none"> zasr = 'crystal',<br clear="none"> flfrc = 'fc'<br clear="none"> /<br clear="none">4 4 4<br clear="none">13<br clear="none">dyn1<br clear="none">dyn2<br clear="none">dyn3<br clear="none">dyn4<br clear="none">dyn5<br clear="none">dyn6<br clear="none">dyn7<br clear="none">dyn8<br clear="none">dyn9<br clear="none">dyn10<br clear="none">dyn11<br clear="none">dyn12<br clear="none">dyn13<br clear="none"><br clear="none">So, the value of fildyn is nonsense, but it must end with "xml" to tell <br clear="none">q2r to look for xml files, than the list of files do not have the xml <br clear="none">postfix. Of course you will get a useless XML dynamical matrix file, <br clear="none">unless you modify slightly PH/PHonon/q2r.f90 (or PH/PHonon/d0_q2r.f90, <br clear="none">depending on the version) changing<br clear="none"> IF (xmldyn) THEN<br clear="none"> IF (lrigid) THEN<br clear="none"> CALL write_dyn_mat_header( flfrc, ntyp, nat, ibrav, nspin_mag, &<br clear="none"><br clear="none"><br clear="none">to<br clear="none"><br clear="none"> IF (.FALSE.) THEN<br clear="none"> IF (lrigid) THEN<br clear="none"> CALL write_dyn_mat_header( flfrc, ntyp, nat, ibrav, nspin_mag, &<br clear="none"><br clear="none"><br clear="none">By the way, newer versions of the phonon code do not produce xml <br clear="none">dynamical matrix files, unless you specifically ask for it by ending the <br clear="none">fildyn variable with "xml".<br clear="none"><br clear="none">Another way to get normal dynamical matrix files from xml ones is do <br clear="none">q2r, then matdyn with the input variable "fldyn" specified for all the <br clear="none">q-points in the dynmat0 file to produce the dynamical matrix in ascii <br clear="none">form (missing the header, which you can do by hand starting from a <br clear="none">similar system) Finally apply q2qstar.x to each of these files to obtain <br clear="none">all the q-points in the star.<br clear="none"><br clear="none">Finally, as you are using a competing code, I'll plug my own, it does <br clear="none">three-body force constants from perturbation theory, phonon lifetime, <br clear="none">thermal conductivity and all that:<br clear="none"> <a shape="rect" href="http://sf.net/p/d3q" target="_blank">http://sf.net/p/d3q</a><br clear="none"><br clear="none">kind regards<div class="yqt8061284043" id="yqtfd85906"><br clear="none"><br clear="none"><br clear="none">-- <br clear="none">Lorenzo Paulatto - Paris<br clear="none">_______________________________________________<br clear="none">Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)<br clear="none">users mailing list <a shape="rect" ymailto="mailto:users@lists.quantum-espresso.org" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br clear="none"><a shape="rect" href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br clear="none"></div></div></div>
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