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