[QE-users] Hubbard+U+V and Error in routine offset_atom_wfc

[Iurii TIMROV]

Dear Chris,


There are some problems with the checks done at the end of the routine offset_atom_wfc.f90 in PW/src in QE7.0 for DFT+U+V with V for cross terms ("standard"-"background" etc.). This has been fixed in the development version of QE on Gitlab, so please try it out. Note that the input syntax for DFT+U and DFT+U+V has changed after QE7.0, and starting from QE7.1 (which will be released in ~1 week normally) this syntax will be used onwards. So you need to adapt your input using Doc/Hubbard_input.pdf - please let me know if you have any issues with that. But if you still want to use QE7.0 then just comment out the final check at the end of the routine offset_atom_wfc.f90.


HTH


Greetings,

Iurii



--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
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 Christoph Wolf <wolf.christoph at qns.science>
Sent: Wednesday, May 25, 2022 2:15:48 PM
To: Quantum Espresso users Forum
Subject: Re: [QE-users] Hubbard+U+V and Error in routine offset_atom_wfc

Dear Iurii,

Thank you for your swift response! I uploaded the files here. For V and O I inserted main and secondary manifolds to the necessary files (tabdf.f90 in PW/src, set_hubbard_l and n in Modules).


https://drive.google.com/drive/folders/1aewyPfVasZLdGGAmtWA5XP7tWyUChupv?usp=sharing

I set it to anyone with a link can access but sometimes it is glitching, so let me know if it doesn't work!

Best,
Chris
--
IBS Center for Quantum Nanoscience
Seoul, South Korea
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