From poojavyas1251995 at gmail.com  Wed Mar 16 09:25:31 2022
From: poojavyas1251995 at gmail.com (Pooja Vyas)
Date: Wed, 16 Mar 2022 13:55:31 +0530
Subject: [xcrysden] Compute elastic constants at a specific volume given in
	input
Message-ID: <CAKPq2FEztN5VVCuCJqu184X1mTRsnBdaVZQhBPy=R=ebbbbVtA@mail.gmail.com>

Dear users,
I need to find the elastic constants of a material at a specific volume
which I provide in the input file. See the thermo_control section that I'm
using:
 &INPUT_THERMO
  what='scf_elastic_constants',
  elastic_algorithm='advanced'
  frozen_ions=.TRUE.
 /
However, when I run my input file, in output, instead of one there are
multiple geometries considered. The lattice constant that I provide in
input is 9.4399 a.u, but the geometries considered are very different from
the ones provided. Can I know what changes I should make so that I can get
elastic constants at a single geometry for the exact lattice constant  that
I provide in the input.
Thanks.
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From gabo13279 at gmail.com  Thu Mar 17 03:56:18 2022
From: gabo13279 at gmail.com (Gavin Abo)
Date: Wed, 16 Mar 2022 20:56:18 -0600
Subject: [xcrysden] Compute elastic constants at a specific volume given
 in input
In-Reply-To: <CAKPq2FEztN5VVCuCJqu184X1mTRsnBdaVZQhBPy=R=ebbbbVtA@mail.gmail.com>
References: <CAKPq2FEztN5VVCuCJqu184X1mTRsnBdaVZQhBPy=R=ebbbbVtA@mail.gmail.com>
Message-ID: <16b54bbc-c82d-4a16-727d-44cfdda34b09@gmail.com>

If that is for the Thermo_pw software package, there is a Thermo_pw 
mailing list [1] according to its webpage at [2].

[1] https://lists.quantum-espresso.org/mailman/listinfo/thermo_pw-forum
[2] https://dalcorso.github.io/thermo_pw/

On 3/16/2022 2:25 AM, Pooja Vyas wrote:
> Dear users,
> I need to find the elastic constants of a material at a specific 
> volume which I provide in the input file. See the thermo_control 
> section that I'm using:
> ?&INPUT_THERMO
> ? what='scf_elastic_constants',
> ? elastic_algorithm='advanced'
> ? frozen_ions=.TRUE.
> ?/
> However, when I run my input file, in output, instead of one there are 
> multiple geometries considered. The lattice constant that I provide in 
> input is 9.4399 a.u, but the geometries considered are very different 
> from the ones provided. Can I know what changes I should make so that 
> I can get elastic constants at a single geometry for the exact lattice 
> constant? that I provide in the input.
> Thanks.