From aminchavari at gmail.com  Mon Dec  6 22:10:47 2021
From: aminchavari at gmail.com (Amin Chavari)
Date: Tue, 7 Dec 2021 00:40:47 +0330
Subject: [Thermo_pw-forum] (no subject)
Message-ID: <CAE2hZb58N_-fxnFvaMzVzhS3ZSFsJxEL4DadSmsV_FbvGgeUfQ@mail.gmail.com>

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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From vineetkumar.pandey at students.iiserpune.ac.in  Thu Dec 16 07:34:10 2021
From: vineetkumar.pandey at students.iiserpune.ac.in (VineetKumar Pandey)
Date: Thu, 16 Dec 2021 12:04:10 +0530
Subject: [Thermo_pw-forum] Regarding calculation of elastic constant for a
	system with no symmetry
Message-ID: <CAPrrfwNeuc8rxOAq-QingyC_Ou+0ACVRamwYiG8gXWmMWPzjSg@mail.gmail.com>

Hi all,
I am interested in calculating the elastic properties of In doped Fe2VGa.
Fe2VGa possesses an fcc crystal structure. I doped 50% Indium to Fe2VGa and
optimized the structure. The optimized structure (Fe2VGa0.5In0.5) has no
symmetry. I used thermo_pw.x to calculate the elastic properties which give
me the error  " Laue class not available".
Can anybody help me out?
Best Wishes
Vineet Kumar Pandey
IISER PUNE, INDIA
PINCODE-411008
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From dalcorso at sissa.it  Thu Dec 16 09:34:01 2021
From: dalcorso at sissa.it (Andrea Dal Corso)
Date: Thu, 16 Dec 2021 08:34:01 +0000
Subject: [Thermo_pw-forum] Laue class not available
In-Reply-To: <CAE2hZb58N_-fxnFvaMzVzhS3ZSFsJxEL4DadSmsV_FbvGgeUfQ@mail.gmail.com>
References: <CAE2hZb58N_-fxnFvaMzVzhS3ZSFsJxEL4DadSmsV_FbvGgeUfQ@mail.gmail.com>
Message-ID: <AS8PR07MB7462E5F4B6FC97144EEE6149B9779@AS8PR07MB7462.eurprd07.prod.outlook.com>

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




________________________________
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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