[QE-users] About matdyn.x and choice of "selected lines"

[Marcelo Falcão de Oliveira]

Dear Patrizio,

   See the following document in order to understand how to generate paths
of q-points in the BZ with matdyn:
   https://www.quantum-espresso.org/Doc/INPUT_MATDYN.html#idm132

   To find usual BZ paths for different structures use this online tool:
   https://www.materialscloud.org/work/tools/seekpath

Best regards,

Em qua., 20 de jul. de 2022 às 10:35, <patrizio.graziosi at cnr.it> escreveu:

> Hello everybody,
>
> in the example03 about the calc. of e-ph coupling in FCC aluminum,
> https://github.com/QEF/q-e/tree/master/PHonon/examples/example03,
> at a certain point it writes
>
> 5) Calculate gamma on selected lines using "matdyn.x" (dos=.false.)
>
> and in the input files these "selected lines" are indicated as follows:
>
> 19
>    0.000 0.0 0.0     0.0
>    0.125 0.0 0.0     0.0
>    0.250 0.0 0.0     0.0
>    0.375 0.0 0.0     0.0
>    0.500 0.0 0.0     0.0
>    0.750 0.0 0.0     0.0
>    1.000 0.0 0.0     0.0
>    0.825 0.125 0.125 0.0
>    0.750 0.250 0.250 0.0
>    0.625 0.375 0.375 0.0
>    0.500 0.500 0.500 0.0
>    0.325 0.325 0.325 0.0
>    0.250 0.250 0.250 0.0
>    0.125 0.125 0.125 0.0
>    0.000 0.000 0.000 0.0
>    0.125 0.125 0.000 0.0
>    0.250 0.250 0.000 0.0
>    0.325 0.325 0.000 0.0
>    0.500 0.500 0.000 0.0
>
>
> I kindly ask you:
> 1. How the lines are identified, do they draw a path connecting each
> point or they start from Gamma and reach each point, or...?
> 2. How to identify these lines in metals with a different structure,
> example hexagonal hcp, or in the case the Fermi surface is different
> from the one of aluminum even fr the same symmetry?
>
> Thanks in advance
>
> Patrizio
>
> --
>
> Patrizio Graziosi, PhD
>
> Research Scientist
>
> CNR - ISMN
> Institute for the Study of Nanostructured Materials
>
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-- 
Marcelo Falcão de Oliveira
Professor Associado
Departamento de Engenharia de Materiais
EESC - USP
Av. João Dagnone, 1100,  Jd. Sta Angelina
CEP: 13563-120, São Carlos - SP - Brasil
e-mail: marcelo.falcao at usp.br
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