[QE-users] calculating Gibbs Free Energy

[Melsa Rose Ducut]

Dear all,

I am trying to calculate the GIbbs Free Energy of a 5x5 monolayer MoS2. My
input files are the scf calc input files and the thermo_control, which only
has the following inside:

----------------------------------------
&INPUT_THERMO
        what='mur_lc_t',
/
----------------------------------------

Normal scf pw.x calculation of the same system took less than 2 hours but
this thermo_pw.x calculation has been running for more than a day now (same
parallelization parameters). Is there anything I need to add to the
thermo_control file to make this faster? Am I doing something wrong? Thank
you for your assistance.

Regards,

Melsa Rose Ducut
PhD Candidate
DLSU Manila, Philippines

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