Dear Prof. Tran, With alpha=0.05 we are getting maximum convergence up to 0.01, however, if I switch alpha=0.25 we are again getting back to the cc of 0.1. My query is, should we consider that a maximum charge convergence of 0.1 to 0.01 is actually achievable with full hybrid? we are getting electrochemical voltage well-matched with the experient with cc 0.1 to 0.01. However, whether DOS will be reliable?
Looking forward to your advice. with regards, On Tue, 18 Jan 2022 at 11:20, shamik chakrabarti <shamik15041...@gmail.com> wrote: > Dear Prof. Tran, > > I have started the simulation by following your advice. > > with regards, > > On Tue, 18 Jan 2022 at 02:06, Tran, Fabien <fabien.t...@tuwien.ac.at> > wrote: > >> 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 >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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