[xcrysden] Compute elastic constants at a specific volume given in input

[Gavin Abo]

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.