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

Pooja Vyas poojavyas1251995 at gmail.com
Wed Mar 16 09:25:31 CET 2022


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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