[Pw_forum] How can I vary temperature for band structure calculations

tomy tunde rskadeniji at yahoo.com
Tue Mar 15 18:16:56 CET 2016


Hello Quantum espresso users, I am sorry to bother you this time around,
and I hope you will help me out. I have been using QE for quite some time,
and I know the procedures of using the pw.x along with bands.x as well as
plotbands.x to obtain the band structures of any system when the
temperature is at 0K. However, I am having a challenge on how to increase
the temperature from maybe 0K to 100 K or more using pw.x or any other
executions files. Although, I am aware that cp.x can be of help, as a
result, I have tried cp.x to calculate the following:

electronic minimization,
electronic damped dynamics,
geometry optimization by damped dynamic,
electronic + ionic dynamic and
electronic + ionic dynamic + NOSE thermostat on ions.

But my serious problem is how to link the results I have with the
following runs with my band structure calculations in order to vary the
temperature. I am ready to provide more classifications in case if my
questions is not clear. Many thanks for your usual support.

Best regards,
Rasaki Adeniji,Department of Physics,
FUNAAB,
Abeokuta,Nigeria.
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