[QE-users] Elastic properties using thermo_pw

[Pooja Vyas]

I'm just following the method of example 22.
But what should be the order of running the three input files?

On Fri, 21 Aug 2020, 10:03 pm Andrea Dal Corso, <dalcorso at sissa.it> wrote:

> 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.
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (
> > www.max-centre.eu/quantum-espresso)
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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
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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