[QE-users] Problems with DFT+U and spin-orbit coupling

[Payal Chaudhary 5-Yr IDD Material Sci. & Tech.]

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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