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

[Nicola Marzari]

Dear Tomy,

you do not mention why you are interested in the effect of temperature
on the band structure, that is a fairly complex and very technical problem.

These effects are typically small, but in a nutshell bands change with 
temperature
because the material changes with temperature (e.g. it expands) and 
because of
electron-phonon interactions.

A good place where to start is this
http://iopscience.iop.org/article/10.1088/0022-3719/9/12/013
with this a modern application
http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.105.265501

This School might also be of interest to you:
http://indico.ictp.it/event/7664/

			nicola



On 15/03/2016 18:16, tomy tunde wrote:
> 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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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project