[Thermo_pw-forum] Laue class not available

[Andrea Dal Corso]

Laue class not available when computing elastic constants.

This error usually means that your system has less symmetry than expected from
the Bravais lattice. For instance there is no Laue class available for cubic Bravais lattice
with point group symmetry lower than T, T_d, T_h, O or O_h.

In this case the thermo_pw output writes that point group symmetry and Bravais lattice are not
compatible and gives a set of Bravais lattices compatible with the symmetry.
If you think that the symmetry of your system is correct, then you should use one of the Bravais lattices suggested by
thermo_pw. Instead if some symmetry is missing for other reasons (see the PW user guide for possible reasons), then
correct the problem before running the elastic constant calculation.

If you are using supercells or you have low dimensional systems, then probably thermo_pw is not yet
suited to compute the elastic constants of your system.

Andrea




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From: Thermo_pw-forum <thermo_pw-forum-bounces at lists.quantum-espresso.org> on behalf of Amin Chavari <aminchavari at gmail.com>
Sent: Monday, December 6, 2021 10:10 PM
To: thermo_pw-forum at lists.quantum-espresso.org <thermo_pw-forum at lists.quantum-espresso.org>
Subject: [Thermo_pw-forum] (no subject)

Hi.
I have a problem when i want to calculate elastic constants for tetragonal crystal and it gave me an error message that laue class not available.
could you help me ??
Thanks.
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