[QE-users] Elastic properties using thermo_pw

[Andrea Dal Corso]

There are tutorial, examples and the user's guide with these
information.
Please read these before starting big calculations.
Note that the computation of temperature dependent elastic constant
requires a lot of computational resources and its implementation is
still work in progress.

Andrea


On Fri, 2020-08-21 at 21:38 +0530, Pooja Vyas wrote:
> Dear user,
> I want to compute elastic constants at various temperatures using
> thermo_pw. According to the user guide, I made three input files i.e
> one
> for pw.x (named it scf.in), second file named phonon_control and
> third file
> named thermo_control.
> 
> I first made a run using the following command,
> 
> mpirun -n np thermo_pw.x -ni ni ... < scf.in > scf.out
> 
> My query is, what is the next step or the next command that I should
> give/follow to compute elastic constants at various temperatures.
> 
> What about the use of phonon_control and thermo_control files? should
> I run the same command that is stated above again but this time with
> these two as input files?
> 
> Is the same command to be used for running all three files one by
> one?
> Any kind of help is appreciated.
> 
> Thanks and regards.
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-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it