Dear users, I am trying to do DFT+U calculations on a system which involves spin-orbit coupling. When the calculations are done without considering spin-orbit coupling, or without using +U, the program runs without errors. When the two are included together, there is the following error during DOS calculation:
Error in routine d_matrix_so (7): D_S (j=1/2) for this symmetry operation is not unitary This error has been mentioned in this mailing list a few times already, but no solution has been proposed till now. Any help will be greatly appreciated. I tried changing the kinetic energy cutoff, k-points and degauss values but the error persists. I am using QE version 6.3. Thanks and regards, Payal Chaudhary Senior graduate IIT (BHU) Varanasi India
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