[QE-users] U calculation for Cd based material

[Matteo Cococcioni]

Dear Sergey,

Cd has a full d shell. Being probably deep below the gap or Fermi level, d
states are not easy to perturb and the linear-response approach implemented
in hp.x
does not work for these cases. Unless one lifts them up (e.g., with a
sufficiently high Hubbard_alpha) closer to the edge of the valence band
preliminarily. But of course this might corresponds to a significant
perturbation of the electronic structure of the system.

Best regards,

Matteo


Il giorno mer 31 mar 2021 alle ore 21:11 Sergey Lisenkov <proffess at yandex.ru>
ha scritto:

> Dear users,
>
> I calculated U correction for Cd (Cd based MOF), using HP code (version
> 6.7, ONCVPS pseudopotentials).
>
> If I use "ortho-atomic" projection type, then calculated U=42 eV
> if I use "atomic" projection type, then calculated U=71 eV
>
> these results do not depend on nq mesh.
>
> Those are, obviously wrong values and I'm trying to understand why. Is it
> possible that for this material U correction is not needed?
>
> Thanks,
>  Sergey
>
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-- 
Matteo Cococcioni
Department of Physics
University of Pavia
Via Bassi 6, I-27100 Pavia, Italy
tel +39-0382-987485
e-mail matteo.cococcioni at unipv.it <lucio.andreani at unipv.it>
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