> forces for this U_projection_type not implemented
In QE 6.4, the DFT+U forces are not implemented with the ortho-atomic projectors. But it is implemented in the recent versions of QE, please try the latest version (7.2). HTH 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-boun...@lists.quantum-espresso.org> on behalf of NAIMI SALMA <salma_na...@um5.ac.ma> Sent: Friday, May 12, 2023 1:21:36 PM To: users@lists.quantum-espresso.org Subject: [QE-users] Why I get the message forces for this U_projection_type not implemented ? Dear users and experts, I'm working with QE 6.4 . I did a vc-relax calculation with GGA+U by adding in the input the following variables: lda_plus_u = .true. lda_plus_u_kind = 0 u_projection_type = 'ortho-atomic' Hubbard_u(1)= 6 After 14 iterations the calculation stops and I get the following message in the output: Error in routine force_hub (1): forces for this U_projection_type not implemented How can I fix this issue please? ------------------------------------------------------------------------- Salma NAIMI - PhD student Mohamed 5 University - Rabat
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