[QE-users] Regarding hp.x code

[Timrov Iurii]

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

--
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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<mailto:m.abbasnejad at gmail.com>
Website:  academicstaff.uk.ac.ir/moabbasnejad<http://academicstaff.uk.ac.ir/moabbasnejad>

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