[QE-users] Elastic properties using thermo_pw

Pooja Vyas poojavyas595 at gmail.com
Fri Aug 21 18:08:03 CEST 2020


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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