[QE-users] Elastic properties using thermo_pw

[Pooja Vyas]

I referred this information:
https://people.sissa.it/~dalcorso/thermo_pw/user_guide/node9.html

But didn't understand the order of running the three files (scf.in,
ph_control, thermo_control)

On Fri, 21 Aug 2020, 10:12 pm Pooja Vyas, <poojavyas595 at gmail.com> wrote:

> 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)
>> > users mailing list users at lists.quantum-espresso.org
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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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>>
>
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