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

[Iurii TIMROV]

Dear Chris,


Can you send the entire input and output files (via Google Drive)?


Regards,

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 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 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
O1            0.0 0.0 2.0
O2            0.0 0.0 -2.0


lda_plus_u = .true.
lda_plus_u_kind = 2
U_projection_type = 'ortho-atomic',
Hubbard_V(1,1,1)=1
Hubbard_V(2,2,1)=2

will work, but adding

Hubbard_V(3,3,1)=3

will throw the "offset error";

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine offset_atom_wfc (2):
     wrong offset: your pseudopotential file for atomic species  3 likely does not contain the needed atomic wavefunctions
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I guess that is because the offset is already set from the previous call to offset_atom which is checked at the end of that routine:

      IF ( ( is_hubbard(nt) .OR. is_hubbard_back(nt) ) .AND. offset(na) < 0 ) THEN
        CALL errore('offset_atom_wfc', 'wrong offset: your pseudopotential &
                &file for atomic species ' // s // new_line('a') // 'likely &
                &does not contain the needed atomic wavefunctions', l_back)
      ENDIF

Is there a way to safely detect if the wave-functions are present in the PP without running into this problem?

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