[QE-users] Regarding hp.x code

[mohaddeseh abbasnejad]

Dear lurii

Thank you for your reply.

Regrads,
Mohaddeseh

On Sun, Mar 24, 2019 at 2:40 PM Timrov Iurii <iurii.timrov at epfl.ch> wrote:

> Dear Mohaddeseh,
>
>
> I think there is no error in your calculations, this is an expected result
> for closed shell systems. The point is that the HP code can be used only
> for open-shell systems, more precisely: when d (or f) states are partially
> occupied (i.e. they are around the Fermi level for metals) or when they are
> very close to the Fermi level (say within a few eV just below the valence
> band maximum, roughly speaking). There is a note about this in
> HP/Doc/README. Check this paper for more details:
>
> K. Yu and E.A. Carter, J. Chem. Phys. 140, 121105 (2014).
>
>
> Moreover, please be aware about two bug fixes in HP in QE 6.4 (I remind
> that this is the experimental stage of the HP code, as indicated in
> Dos/release-notes):
>
>
> https://gitlab.com/QEF/q-e/merge_requests/379/diffs?commit_id=a0d5ac0284fbf942946f455d10fd8c652e27457c
>
>
> Regards,
>
> Iurii
>
>
> --
> Dr. Iurii Timrov
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> mohaddeseh abbasnejad <m.abbasnejad at gmail.com>
> *Sent:* Saturday, March 23, 2019 7:00:54 PM
> *To:* users at lists.quantum-espresso.org
> *Subject:* [QE-users] Regarding hp.x code
>
> Dear users,
>
> Hello,
> Trying to calculate Hubbard parameter using hp code for wurtzite ZnO
> structure, I obtained the value of about 40 eV for Zn atom and 10 eV for O
> atoms.
> I was wondering if the calculations are OK?
> Any help would be appreciated.
>
> Regards,
> Mohaddeseh
>
> --
> ---------------------------------------------------------
>
> Mohaddeseh Abbasnejad,
> Assistant Professor of Physics,
> Faculty of Physics,
> Shahid Bahonar University of Kerman,
> Kerman, Iran
> P.O. Box 76169-133
> Tel: +98 34 31322199
> Fax: +98 34 33257434
> Cellphone: +98 917 731 7514
> E-Mail:     m.abbasnejad at gmail.com
> Website:  academicstaff.uk.ac.ir/moabbasnejad
>
> ---------------------------------------------------------
>
>
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-- 
---------------------------------------------------------

Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
Faculty of Physics,
Shahid Bahonar University of Kerman,
Kerman, Iran
P.O. Box 76169-133
Tel: +98 34 31322199
Fax: +98 34 33257434
Cellphone: +98 917 731 7514
E-Mail:     m.abbasnejad at gmail.com
Website:  academicstaff.uk.ac.ir/moabbasnejad

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