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 <[email protected]> on behalf of Aleksandra Oranskaia <[email protected]> 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 ________________________________ This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email.
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