Greetings, I am trying to use gipaw to calculate the g-tensor for a system with Zn atoms using DFT + U and QE 7.2. If I use the Hubbard U I get a segmentation error at line 389 in orthoatwfc.f90. If I do not use DFT+U the job runs fine. I can send input/output files, but before I go further — should gipaw work with DFT + U? Randy
Randall Hall (he/him/his) Lillian L.Y. Wang Yin, Ph.D. Endowed Professor of Chemistry Dominican University of California [email protected] <mailto:[email protected]> 220 Science Center Phone: 415-482-1911 Fax: 415-482-1972
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