Dear lurii Thank you for your reply.
Regrads, Mohaddeseh On Sun, Mar 24, 2019 at 2:40 PM Timrov Iurii <[email protected]> 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 <[email protected]> on behalf of > mohaddeseh abbasnejad <[email protected]> > *Sent:* Saturday, March 23, 2019 7:00:54 PM > *To:* [email protected] > *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: [email protected] > Website: academicstaff.uk.ac.ir/moabbasnejad > > --------------------------------------------------------- > > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- --------------------------------------------------------- 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: [email protected] Website: academicstaff.uk.ac.ir/moabbasnejad ---------------------------------------------------------
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