Actually, it is better to start the calculation with alpha=0.05 just after a PBE calculation: 1) PBE calculation 2) save_lapw PBE 3) init_hf_lapw (choose alpha=0.05 in case.inhf) 4) run_lapw -hf ...
________________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041...@gmail.com> Sent: Monday, January 17, 2022 12:36 PM To: A Mailing list for WIEN2k users Subject: [Wien] Converging full hybrid calculation Dear All, For converging full hybrid calculation I have done the following; (1) Initially the simulation was running with alpha=0.25. As this parameter is not leading to the convergence, I have stopped it. (2) I have executed clean_lapw to remove case.vectorhf from earlier calculation (3) Set alpha=0.05 & started the simulation Although I have reached the energy convergence criteria 0.0001, the charge convergence is oscillating around 0.01. Should I decrease alpha, even more, to get the charge convergence & eventually get back to alpha=0.25 at the end after getting the required convergence? with regards, [https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif] -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html