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<div dir="ltr" data-setdir="false">Dear Lorenzo</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Thank you for your support. But it does not work. I got the following error</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><span>forrtl: severe (59): list-directed I/O syntax error, unit 1, file /project/6004094/FM-SOC/symmetry-227/espresso-222/matdyn1.xml</span></div><div dir="ltr" data-setdir="false"><span><br></span></div><div dir="ltr" data-setdir="false"><span><br></span></div><div dir="ltr" data-setdir="false"><span><br></span></div><div dir="ltr" data-setdir="false"><span><br></span></div><div dir="ltr" data-setdir="false"><span>with q2r:</span></div><div dir="ltr" data-setdir="false"><div> &INPUT<br> zasr='crystal',<br> flfrc=' espresso.ifc2'<br>/<br> 2 2 2<br> 6<br> matdyn1.xml<br> matdyn2.xml<br> matdyn3.xml<br> matdyn4.xml<br> matdyn5.xml<br> matdyn6.xml<br>/</div><div><br></div></div><div><br></div>
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On Wednesday, October 9, 2019, 1:33:34 a.m. CST, Lorenzo Paulatto <paulatz@gmail.com> wrote:
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<div><div dir="ltr"><br clear="none">> <br clear="none">> &INPUT<br clear="none">> zasr='crystal',<br clear="none">> flfrc=' espresso.ifc2'<br clear="none">> /<br clear="none">> 2 2 2<br clear="none">> 6<br clear="none">> matdyn0<br clear="none">> 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">> /<br clear="none">> <br clear="none">> This didnot read matdyn0 and the job crashed. <br clear="none"><br clear="none"><br clear="none">Don't put matdyn0, it contains the list of files, but here you are <br clear="none">giving the list by hand. This should work:<br clear="none"> &INPUT<br clear="none"> zasr='crystal',<br clear="none"> flfrc=' espresso.ifc2'<br clear="none"> /<br clear="none"> 2 2 2<br clear="none"> 6<br clear="none"> 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"><br clear="none">hth<br clear="none"><br clear="none"><br clear="none"><br clear="none">Then I copied matdyn0 as<br clear="none">> matdyn0.xml and changed the q2r.in as follows:<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">> This created espresso.ifc2.xml file. But I am not sure whether this <br clear="none">> method is correct or wrong and I also need to know how to change this to <br clear="none">> original espresso.ifc2 format. It is because I need this force constant <br clear="none">> file to use for thermal conductivity calculation with ShengBTE.<br clear="none">> <br clear="none">> Thank you in advance.<br clear="none">> <br clear="none">> D.<br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> On Monday, October 7, 2019, 5:01:23 a.m. CST, Lorenzo Paulatto <br clear="none">> <<a shape="rect" ymailto="mailto:paulatz@gmail.com" href="mailto:paulatz@gmail.com">paulatz@gmail.com</a>> wrote:<br clear="none">> <br clear="none">> <br clear="none">> 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">> <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.<br clear="none">> <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">> <mailto:<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">> <mailto:<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 class="yqt0059289986" id="yqtfd56754"><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></div>
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