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<div><br></div><div dir="ltr" data-setdir="false">Dear experts and developers<br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">I am writing regarding my question again. As I went through the mailing list I noticed that, people have had this issue in several places before, but no one has get an answer. Can someone please let me know whether it is not possible to get the normal format (As without SOC) second order force constant when the SOC is included?</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Thank you and your quick response is very much appreciated.</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">D.<br></div>
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On Monday, October 7, 2019, 10:28:14 a.m. CST, David Kostov <dkca@yahoo.com> wrote:
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<div dir="ltr">Thank you very much for your suggestion. I tried to follow this, but could not produce the force constant file.</div><div dir="ltr"><br clear="none"></div><div dir="ltr"><div> &INPUT<br clear="none"> zasr='crystal',<br clear="none"> flfrc=' espresso.ifc2'<br clear="none">/<br clear="none">2 2 2<br clear="none"><div>6</div><div dir="ltr">matdyn0<br clear="none"></div>matdyn1.xml<br clear="none">matdyn2.xml<br clear="none">matdyn3.xml<br clear="none">matdyn4.xml<br clear="none">matdyn5.xml<br clear="none">matdyn6.xml<br clear="none">/</div><div><br clear="none"></div><div dir="ltr">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"><br clear="none"></div><div dir="ltr"><div> &INPUT<br clear="none"> fildyn='matdyn.xml',<br clear="none"> zasr='crystal',<br clear="none"> flfrc=' espresso.ifc2'<br clear="none">/</div><div><br clear="none"></div><div><br clear="none"></div><div dir="ltr">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 clear="none"></div><div dir="ltr"><br clear="none"></div><div dir="ltr">Thank you in advance.</div><div dir="ltr"><br clear="none"></div><div dir="ltr">D.<br clear="none"></div><div dir="ltr"><br clear="none"></div><div dir="ltr"><br clear="none"></div></div></div><div><br clear="none"></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="yiv7312665054yqt9159920564" id="yiv7312665054yqtfd15134"><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 rel="nofollow" shape="rect" ymailto="mailto:users@lists.quantum-espresso.org" target="_blank" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br clear="none">> <a rel="nofollow" shape="rect" target="_blank" href="https://lists.quantum-espresso.org/mailman/listinfo/users">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 rel="nofollow" shape="rect" ymailto="mailto:users@lists.quantum-espresso.org" target="_blank" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br clear="none"><a rel="nofollow" shape="rect" target="_blank" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></div>
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