[QE-users] Regarding smearing

[Lorenzo Paulatto]

1. In case of application of Fermi-Dirac as occupation can increasing the
smearing value can be considered same as increasing temperature?

>
Yes, but it is anegligible w.r.t lattice expansion.


> 2. Does quantum espresso or any supported third party program provides
> support for temperature dependent dos ?
>

Just compute the dos at different lattice parameters!

You can determine the parameter corresponding to a certain temperature
using tabulated experimental data, fully ab-initio quasi harmonic
approximation or more sophisticated techniques

Hth


> Please let me know if anyone have any idea about this.
>
>
> Thank you.
>
> Satyasiban Dash
> PhD Scholar
> IIT Madras
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210728/ab2bbdc4/attachment.html>