[QE-users] dft+u+v with spin-orbit

[Iurii TIMROV]

Dear Aleksandra,


Quantum ESPRESSO 6.7 does not support DFT+U+V with the noncollinear spin polarization (only the collinear case is currently supported). Work is in progress to generalize DFT+U+V to the noncollinear and spin-orbit case.


Greetings,

Iurii


P.S.: Please do not forget to sign your post with your name and affiliation.


--
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 Aleksandra Oranskaia <aleksandra.oranskaia at kaust.edu.sa>
Sent: Wednesday, June 30, 2021 2:01:26 PM
To: Quantum Espresso users Forum
Subject: [QE-users] dft+u+v with spin-orbit

Dear users and developers,

Is it technically possible to mk calculations for dft+u+v accounting for spin-orbit coupling (using qe-6.7 compiled for u-correction for l=1)?

Using u and v values obtained by hp.x (with scalar relativistic pseudos) and these lines (for fully relativistic preudos):
  lda_plus_u = .True.
  lda_plus_u_kind = 2
  U_projection_type = 'ortho-atomic'
  Hubbard_parameters = 'file'
  lspinorb = .true.
  noncolin = .true.
?

I am getting this error (preudos are ok for calculations with no Hubbard correction, they describe electrons on desired l level):
Error in routine offset_atom_wfc (1):
wrong offset: your pseudopotential file for atomic species 1 likely does not contain the needed atomic wavefunctions


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