Dear Diship Srivastava,
> 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. Yes, you can. If you continue doing this loop (two PWscf calculations + recompute Hubbard parameters using DFPT) you will obtain self-consistent Hubbard parameters: https://arxiv.org/abs/2011.03271 > ...my system failed to converge If you share your input and output files via the Google Drive, we can have a look what is wrong and try to fix this. Greetings, Iurii -- Dr. Iurii TIMROV Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Diship Srivastava <dishipsrivast...@gmail.com> Sent: Wednesday, December 2, 2020 11:56:27 AM To: users@lists.quantum-espresso.org Subject: [QE-users] SCf convergence for antiferromagnetic insulator 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<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users