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http://people.epfl.ch/265334
From: users on behalf of Christoph
Wolf
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
De
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
://people.epfl.ch/265334
From: users on behalf of Christoph
Wolf
Sent: Wednesday, May 25, 2022 10:00:01 AM
To: Quantum Espresso users Forum
Subject: [QE-users] Hubbard+U+V and Error in routine offset_atom_wfc
Dear all,
I am running into some problem when using
Dear all,
I am running into some problem when using the same species twice in a
calculation (eg. O1, O2 for two inequivalent oxygen atoms) and then
applying "standard U" on both species, e.g.
ATOMIC_POSITIONS (angstrom)
V 0.0 0.0 0.0
O10.0 0.0 2.0
O20.0 0.0
