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]<mailto:[email protected]> Website: academicstaff.uk.ac.ir/moabbasnejad<http://academicstaff.uk.ac.ir/moabbasnejad> ---------------------------------------------------------
_______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
