Dear Sergey,
Try to increase the value of "eps" in PW/src/d_matrix.f90 and then recompile pw.x and hp.x and try again. 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 Sergey Lisenkov <proff...@yandex.ru> Sent: Friday, January 28, 2022 11:59:22 PM To: users@lists.quantum-espresso.org Subject: [QE-users] A problem with U calculation (HP code) Hello, I'm computing a U value using HP code for ferromagnetic insulator. After 2 SCF procedures, I'm running HP code, there are 6 q points. When half of the job is done (3 q points), I got this error: ..... highest occupied, lowest unoccupied level (ev): 8.9241 9.4470 Writing all to output data dir ./tmp/HP/PLASTIC.save/ Done! %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine d_matrix (2): D_S (l=3) for this symmetry operation is not orthogonal %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Is it something easy to fix? Thank you, Sergey USF
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