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
--
DISCLAIMER AND CONFIDENTIALITY NOTICE The information contained in this
e-mail, including those in its attachments, is confidential and intended
only for the person(s) or entity(ies) to which it is addressed. If you are
not an intended recipient, you must not read, copy, store, disclose,
distribute this message, or act in reliance upon the information contained
in it. If you received this e-mail in error, please contact the sender and
delete the material from any computer or system. Any views expressed in
this message are those of the individual sender and may not necessarily
reflect the views of De La Salle University.
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
