quantum_espresso <https://drive.google.com/drive/folders/1qqa1dXQaPi20Osve8sXGFjo7RNcn_3HS> Thanks for prompt reply. Please find my input and output file in google drive attachment.
On Wed, 2 Dec 2020 at 16:43, Iurii TIMROV <[email protected]> wrote: > 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 <[email protected]> on behalf of > Diship Srivastava <[email protected]> > *Sent:* Wednesday, December 2, 2020 11:56:27 AM > *To:* [email protected] > *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) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Diship Srivastava JRF Department of Chemistry IIT(ISM) - Dhanbad India
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