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. The scf calculation with occupations = fixed and total magnetization = 0 (as suggested in https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1129) 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 ie first calculate scf energy with occupation = smearing (ie fake magnetic metal) and .then use occupations = fixed and total magnetization = 0 along with the wavefunctions and the potential obtained in the previous step to get the scf energy. Any other suggestions will also be most helpful. -- Diship Srivastava JRF Department of Chemistry IIT(ISM) - Dhanbad India _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
