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Use what='mur_lc_t'. See example09. Note that
for this option you need to give also the ph.x input.
For anisotropic solids using lmurn=.TRUE. you calculate
the volume as a function of temperature varying celldm(1)
but all the other crystal parameters are kept constant, while
using lmurn=.FALSE. you can calculate all the crystal
parameters as a function of temperature.
The crystal parameters are plotted as a function of temperature
in the standard range (
T = 1
K -
T = 800
K) or in the range
requested in input, in the file
output_anharm.ps, a name that can be changed in the THERMO_PW input.
Presently no temperature dependence is calculated
for the atomic coordinates, so the present approach is applicable
to solids in which equilibrium atomic positions are fixed by
symmetry, while it is an approximation in the other cases.
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2024-09-24