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, On Wed, 12 Jan 2022 at 14:37, shamik chakrabarti <shamik15041...@gmail.com> wrote: > Dear Prof. Tran, > . . . . . . . . . I have started a fresh calculation in a new > directory. > > Thanks for your advice. > > With regards, > > On Wed, Jan 12, 2022, 14:30 Tran, Fabien <fabien.t...@tuwien.ac.at> wrote: > >> I forgot to mention that before restarting the HSE calculation you should >> have executed >> clean_lapw to delete the possibly present case.vectorhf or >> case.vectorhf_from the old HSE >> calculation. They may perturb the convergemce. >> >> ________________________________________ >> From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of shamik >> chakrabarti <shamik15041...@gmail.com> >> Sent: Wednesday, January 12, 2022 9:52 AM >> To: A Mailing list for WIEN2k users >> Subject: Re: [Wien] Oscillating convergence >> >> Dear Prof. Blaha & Prof. Tran, >> >> I have started Full HYbrid >> with alpha = 0.05 from scratch ( I have restored the GGA calculation in a >> new folder & started the Hybrid after that). Let see what will happen. >> Thanks for your advice. >> >> with regards, >> >> On Wed, 12 Jan 2022 at 14:02, shamik chakrabarti < >> shamik15041...@gmail.com<mailto:shamik15041...@gmail.com>> wrote: >> But with GGA+U the simulated voltage is not matching with experiment... >> >> On Wed, 12 Jan 2022 at 14:00, Peter Blaha <pbl...@theochem.tuwien.ac.at >> <mailto:pbl...@theochem.tuwien.ac.at>> wrote: >> If your present calculation "diverged", I'd restore the GGA+U calculation. >> >> Am 12.01.2022 um 09:19 schrieb shamik chakrabarti: >> > Dear Prof. Blaha, >> > By grid to 0.01, I mean the mixing parameter in >> > case.inm ( I change 0.2 to 0.01). For a trial can I check by reducing >> > the alpha from 0.25 to 0.05 in case.inhf now? Or I need to start with >> > 0.05 as alpha from the scratch? >> > >> > Looking forward to your reply. >> > >> > with regards, >> > >> > >> > On Wed, 12 Jan 2022 at 13:38, Peter Blaha <pbl...@theochem.tuwien.ac.at >> <mailto:pbl...@theochem.tuwien.ac.at> >> > <mailto:pbl...@theochem.tuwien.ac.at<mailto: >> pbl...@theochem.tuwien.ac.at>>> wrote: >> > >> > I'm not too surprised. In HSE there is not only a dependency on the >> > density (which is "mixed") but also on the wave functions. This HF >> > potential due to them is "mixed" with 100 %. >> > >> > Maybe it helps when using a small alpha at the beginning (0.05 >> instead >> > of 0.25) for the amount of HF (case.inhf), later on increase it when >> > reasonably converged. >> > >> > PS: I would probably not play with PRATT (except you can clearly >> > decrease :DIS significantly without oszillations) and I don't know >> what >> > you mean with: "grid to 0.01" ??? >> > >> > Am 12.01.2022 um 08:51 schrieb shamik chakrabarti: >> > > Dear Wien2k users, >> > > >> > > I have started a simulation of ABCO4 oxide >> > > material with 64 atomic unit cell using HSE06. However, the >> energy & >> > > charge convergence is oscillating between 0.08-0.008 and 0.5 - >> > 0.2 for >> > > around 100 cycles. The same structure was converged using GGA+U. >> > I have >> > > used 1 k-point & also change the grid to 0.01 & used PRATT for >> > several >> > > cycles now. What could be the remedy? >> > > >> > > (1) Is it that we need to use more than 1 k-point for convergence >> > > (2) There is something wrong with the structure (However the same >> > > structure is converged with GGA+U) >> > > >> > > Looking forward to hearing from you. >> > > >> > > with regards, >> > > >> > > -- >> > > 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<mailto: >> Wien@zeus.theochem.tuwien.ac.at> >> > <mailto:Wien@zeus.theochem.tuwien.ac.at<mailto: >> Wien@zeus.theochem.tuwien.ac.at>> >> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > <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 >> > < >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >> > >> > -- >> > >> -------------------------------------------------------------------------- >> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> > Email: bl...@theochem.tuwien.ac.at<mailto: >> bl...@theochem.tuwien.ac.at> >> > <mailto:bl...@theochem.tuwien.ac.at<mailto: >> bl...@theochem.tuwien.ac.at>> WIEN2k: http://www.wien2k.at >> > <http://www.wien2k.at> >> > WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at> >> > >> ------------------------------------------------------------------------- >> > _______________________________________________ >> > Wien mailing list >> > Wien@zeus.theochem.tuwien.ac.at<mailto: >> Wien@zeus.theochem.tuwien.ac.at> <mailto:Wien@zeus.theochem.tuwien.ac.at >> <mailto:Wien@zeus.theochem.tuwien.ac.at>> >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > <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 >> > < >> 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 >> > >> > _______________________________________________ >> > Wien mailing list >> > Wien@zeus.theochem.tuwien.ac.at<mailto: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 >> >> -- >> -------------------------------------------------------------------------- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> Email: bl...@theochem.tuwien.ac.at<mailto:bl...@theochem.tuwien.ac.at> >> WIEN2k: http://www.wien2k.at >> WWW: http://www.imc.tuwien.ac.at >> ------------------------------------------------------------------------- >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at<mailto: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 >> _______________________________________________ >> 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
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