<div dir="ltr">Dear Patrizio,<div><br></div><div> See the following document in order to understand how to generate paths of q-points in the BZ with matdyn:</div><div> <a href="https://www.quantum-espresso.org/Doc/INPUT_MATDYN.html#idm132">https://www.quantum-espresso.org/Doc/INPUT_MATDYN.html#idm132</a></div><div> </div><div> To find usual BZ paths for different structures use this online tool:</div><div> <a href="https://www.materialscloud.org/work/tools/seekpath">https://www.materialscloud.org/work/tools/seekpath</a></div><div><br></div><div>Best regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Em qua., 20 de jul. de 2022 às 10:35, <<a href="mailto:patrizio.graziosi@cnr.it">patrizio.graziosi@cnr.it</a>> escreveu:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hello everybody,<br>
<br>
in the example03 about the calc. of e-ph coupling in FCC aluminum,<br>
<a href="https://github.com/QEF/q-e/tree/master/PHonon/examples/example03" rel="noreferrer" target="_blank">https://github.com/QEF/q-e/tree/master/PHonon/examples/example03</a>,<br>
at a certain point it writes<br>
<br>
5) Calculate gamma on selected lines using "matdyn.x" (dos=.false.)<br>
<br>
and in the input files these "selected lines" are indicated as follows:<br>
<br>
19<br>
0.000 0.0 0.0 0.0<br>
0.125 0.0 0.0 0.0<br>
0.250 0.0 0.0 0.0<br>
0.375 0.0 0.0 0.0<br>
0.500 0.0 0.0 0.0<br>
0.750 0.0 0.0 0.0<br>
1.000 0.0 0.0 0.0<br>
0.825 0.125 0.125 0.0<br>
0.750 0.250 0.250 0.0<br>
0.625 0.375 0.375 0.0<br>
0.500 0.500 0.500 0.0<br>
0.325 0.325 0.325 0.0<br>
0.250 0.250 0.250 0.0<br>
0.125 0.125 0.125 0.0<br>
0.000 0.000 0.000 0.0<br>
0.125 0.125 0.000 0.0<br>
0.250 0.250 0.000 0.0<br>
0.325 0.325 0.000 0.0<br>
0.500 0.500 0.000 0.0<br>
<br>
<br>
I kindly ask you:<br>
1. How the lines are identified, do they draw a path connecting each <br>
point or they start from Gamma and reach each point, or...?<br>
2. How to identify these lines in metals with a different structure, <br>
example hexagonal hcp, or in the case the Fermi surface is different <br>
from the one of aluminum even fr the same symmetry?<br>
<br>
Thanks in advance<br>
<br>
Patrizio<br>
<br>
-- <br>
<br>
Patrizio Graziosi, PhD<br>
<br>
Research Scientist<br>
<br>
CNR - ISMN<br>
Institute for the Study of Nanostructured Materials<br>
<br>
_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><span style="font-size:12.8px">Marcelo Falcão de Oliveira</span><br style="font-size:12.8px"><span style="font-size:12.8px">Professor Associado</span><br style="font-size:12.8px"><span style="font-size:12.8px">Departamento de Engenharia de Materiais</span><br style="font-size:12.8px"><span style="font-size:12.8px">EESC - USP</span><br style="font-size:12.8px"><div dir="ltr" style="font-size:12.8px">Av. João Dagnone, 1100, Jd. Sta Angelina</div><div dir="ltr" style="font-size:12.8px">CEP: 13563-120, São Carlos - SP - Brasil</div><span style="font-size:12.8px">e-mail: </span><a href="mailto:marcelo.falcao@usp.br" style="font-size:12.8px" target="_blank">marcelo.falcao@usp.br</a><br style="font-size:12.8px"><span style="font-size:12.8px">Fone: (16) 3373-9583</span><br style="font-size:12.8px"><span style="font-size:12.8px">Fax: (16) 3373-9590</span><br style="font-size:12.8px"><span style="font-size:12.8px">Agenda: </span><a href="http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br&ctz=America/Sao_Paulo&mode=week" style="font-size:12.8px" target="_blank">http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br&ctz=America/Sao_Paulo&mode=week</a><br></div></div>