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Use `what='mur_lc'`. See `example05` for the cubic case
and refer to the user's
guide for anisotropic solids. The crystal
parameters are written in the THERMO_PW output file. Note that the structure is
searched interpolating with a polynomial or with the Murnaghan
equation the energy calculated for several geometries close to the geometry
given in the input of `pw.x` so the closer this structure to the
actual equilibrium structure the better the fit and the
closer the value found by THERMO_PW to the real minimum.
You can check on the file
`output_mur.ps` (when `lmur=.true.`) or
`output_energy.ps` (when `lmur=.false.`) if the minimum
is within the range of calculated structures. If it is not,
the calculated minimum is probably inaccurate and it is better to repeat the
calculation starting from it.
Note also that almost all options can be specified using
`what='mur_lc_...'` instead of `what='scf_...'`.
In this case the calculations are carried out at the equilibrium geometry
instead of the geometry given in the `pw.x` input.
Setting a finite pressure in the THERMO_PW input,
the equilibrium geometry is the one at the given pressure (see below)
and the calculations are carried out at this geometry.

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2023-05-05