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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 
2020-08-13