[QE-users] 'q not allowed' error in phonon dispersion calculations
p.giannozzi at gmail.com
Sat Dec 29 09:03:28 CET 2018
On Fri, Dec 28, 2018 at 7:09 PM Lorenzo Paulatto <paulatz at gmail.com> wrote:
> * q= 0.00000509 0.14390743 0.00000000*
> This point looks very funny, it may be that your system is close, but not
> quite, equal, to some higher-symmetry lattice.
or it was slightly distorted by a variable-cell calculation. I have re-run
that case starting with a plain scf calculation and there is no error.
And this is confusing q2r somehow. Note that most people (me included) are
> on holiday now, likely until the 7th of January. You may get a better
> answer later.
> users mailing list
> users at lists.quantum-espresso.org
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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