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<div dir="ltr" data-setdir="false">Thank you very much for your suggestion. I tried to follow this, but could not produce the force constant file.</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><div> &INPUT<br> zasr='crystal',<br> flfrc=' espresso.ifc2'<br>/<br>2 2 2<br><div>6</div><div dir="ltr" data-setdir="false">matdyn0<br></div>matdyn1.xml<br>matdyn2.xml<br>matdyn3.xml<br>matdyn4.xml<br>matdyn5.xml<br>matdyn6.xml<br>/</div><div><br></div><div dir="ltr" data-setdir="false">This didnot read matdyn0 and the job crashed. Then I copied matdyn0 as matdyn0.xml and changed the q2r.in as follows:</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><div> &INPUT<br> fildyn='matdyn.xml',<br> zasr='crystal',<br> flfrc=' espresso.ifc2'<br>/</div><div><br></div><div><br></div><div dir="ltr" data-setdir="false">This created espresso.ifc2.xml file. But I am not sure whether this method is correct or wrong and I also need to know how to change this to original espresso.ifc2 format. It is because I need this force constant file to use for thermal conductivity calculation with ShengBTE. <br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Thank you in advance.</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">D.<br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><br></div></div></div><div><br></div>
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On Monday, October 7, 2019, 5:01:23 a.m. CST, Lorenzo Paulatto <paulatz@gmail.com> wrote:
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<div><div dir="ltr">Errata: you need to put the grid dimensions, then the number of the <br clear="none">files, then the list, i.e.<br clear="none"><br clear="none">4 4 4<br clear="none"> 15<br clear="none">dynmat1.xml<br clear="none">dynamt2.xml<br clear="none">..<br clear="none">dynamt15.xml<br clear="none"><br clear="none"><br clear="none"><div class="yqt9159920564" id="yqtfd15134"><br clear="none">On 07/10/2019 12:37, David Kostov wrote:<br clear="none">> Dear users and experts<br clear="none">> <br clear="none">> I want to calculate the second order interatomic force constant. In my <br clear="none">> system I have applied spin orbit coupling. In this case in ph.x the <br clear="none">> matdyn files are in xml format except matdyn0. So how do I write the <br clear="none">> q2r.in file?<br clear="none">> <br clear="none">> With the following q2r.in, it complains about matdyn0,<br clear="none">> <br clear="none">> &INPUT<br clear="none">> fildyn='matdyn.xml',<br clear="none">> zasr='crystal',<br clear="none">> flfrc=' espresso.ifc2'<br clear="none">> /<br clear="none">> <br clear="none">> <br clear="none">> when fildyn='matdyn' , it complains about other matdyn1, matdyn2, etc... <br clear="none">> files.<br clear="none">> <br clear="none">> Can someone please help for this ? Thank you<br clear="none">> <br clear="none">> D.</div><br clear="none">> <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">> <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></div></div>
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