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, <[email protected]> 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 > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- 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: [email protected] Fone: (16) 3373-9583 Fax: (16) 3373-9590 Agenda: http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br&ctz=America/Sao_Paulo&mode=week
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
