[QE-developers] "Error in routine set_irr_sym_new"

Paolo Giannozzi p.giannozzi at gmail.com
Thu May 7 09:25:56 CEST 2020


This phonon error shows up quite frequently, especially in large cells:
https://www.mail-archive.com/search?a=1&l=users%40lists.quantum-espresso.org&haswords=set_irr_sym_new&x=14&y=14&from=&subject=&datewithin=1d&date=&notwords=&o=newest
While in most cases it is due to "quasi-symmetric" atomic positions and
cells, in this case:
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg37662.html
the reasons is no so obvious. Any idea?

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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