[QE-users] Compute elastic constants at given volume

Pooja Vyas poojavyas595 at gmail.com
Wed Mar 16 09:29:51 CET 2022


Dear users,
I need to calculate elastic constants at a specific volume that I provide
in the input. I used thermopw package for this. Following in my
thermo_control file:
&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 have lattice constants
very different from the one 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. Or is there any other
alternative to compute the elastic constants at specific volume?
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