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There are two ways. Both of them are a two step calculation.
The fastest method uses the ``quasi-static'' approximation but it
is less accurate.
First use
what='elastic_constants_t'. This option computes the elastic
constants at T = 0
for all the geometries used by
what='mur_lc_t' and
saves them in the directory elastic_constants.
In the second step use the same input for pw.x and run again
thermo_pw with what='mur_lc_t' after copying in your
working directory the directory elastic_constants obtained
in the previous step. Elastic constants are read only when
lmurn=.FALSE..
The ``quasi-static'' approximation means that the code interpolates
the elastic constants at T = 0
found in the first step at the geometry that
minimizes the Helmholtz (or Gibbs at finite pressure) free energy at
temperature T
.
The second method uses the ``quasi-harmonic'' approximation and
requires many phonon calculations at many geometries.
First use what='elastic_constants_t' and set
use_free_energy= .TRUE.. This option computes the
temperature dependent elastic constants taking as unperturbed geometries
those used by what='mur_lc_t' and saves them in the directory
anhar_files.
In the second step use the same input for pw.x and run again
thermo_pw with what='mur_lc_t' after copying in your
working directory the directory anhar_files obtained
in the previous step. Elastic constants are read only when
lmurn=.FALSE..
The ``quasi-harmonic'' approximation means that the code interpolates
the temperature dependent elastic constants found in the first step as
second derivatives of the Helmholtz free energy (corrected to give the
stress-strain elastic constants), at the geometry that
minimizes the Helmholtz free energy.
The plot of the elastic constants will be found in
output_anhar.el_cons.ps.
Note that these approaches used with the option lmurn=.FALSE. can
calculate the thermodynamic properties of non-cubic solids, but the
second method is still experimental and should be limited to cubic solids.
Next: 25 How do I
Up: Tutorial for the Thermo_pw
Previous: 23 How do I
Contents
2020-01-07