Hi, I had previously used procedure used in https://gitlab.com/QEF/q-e/-/tree/3ec392ecee8a83958789d31be5737adac07974ba/HP/examples/example02 to calculate hubbard parameter for my antiferromagnetic insulator system which matches with previously reported values. For scf calculation of my system failed to converge. I tried usual methods like changing mixing beta values etc but it also failed. My questions is this : Can I use first two steps of above mentioned example with previously calculated hubbard parameter values inserted to calculate scf energy. Will it affect the results. I am attaching input files for both steps. Any other suggestions will also be most helpful.
-- Diship Srivastava JRF Department of Chemistry IIT(ISM) - Dhanbad India
scf2.in
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scf1.in
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