[Thermo_pw-forum] How to set temperature for band structure calculation

[Andrea Dal Corso]

On Thu, 2016-05-05 at 21:46 +0200, agbaoye at physics.unaab.edu.ng wrote:
> Good day Sir
> I intend calculating band structure at specified temperature on thermo_pw,
> having looked at the Doc file, i could not find the temperature variable
> for band calculation, except the tmin and tmax.
> 
> Sir, is there a possibility of calculating band structure at a specific
> temperature using thermo_pw, i will appreciate if you can guide me on how
> to do this
> 
> Thank you very much Sir

Dear Agbaoye Ridwan Olamide,

You can calculate the band structure at the geometry that corresponds to
a given temperature that you can calculate by using thermo_pw. The
effect of thermal expansion on the band structure can be seen with this
approach.
However the temperature dependence of the band structure has often
important contributions from electron-phonon interactions. These effects
are not included in thermo_pw and you should use other packages for this
purpose. 

HTH,

Andrea


> 
> Agbaoye Ridwan Olamide
> Federal University of Agriculture, Abeokuta
> 
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