Dear Prof. Blaha, I have encountered the mentioned problem while running the volume optimization of FePO4 using GGA+U approach. I have edited the optimize.job by entering "runsp_lapw -orb -fc 1.0 -ec 0.0001 -min" and have encountered it during volume optimization.
Any response in this regard is awaited. with regards, On Tue, 25 Jan 2022 at 15:07, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > I hope you know that forces with hybrid-DFT are not supported. > > So if you use MSR1a (optimizing Positions) and -hf I can well imagine > that you get overlapping spheres. > > Go back to your original struct file. You can optimize Positions ONLY in > PBE (or DFT+U or EECE). > > You MUST NOT use -hf -min switches at the same time. > > > > Am 25.01.2022 um 09:48 schrieb shamik chakrabarti: > > Dear Prof. Marks, > > I think there is a huge misunderstanding. I am > patient enough to see the simulation converging. However, using MSR1a I am > getting "error in mixer, check RMT & model". Is it due to that the RMT's > are too close during the optimization of both density & atomic > coordinates?.. Should I eradicate the error by reducing the RMT more, say > by 8%? > > Looking forward to hear you soon. > > with regards, > > On Tue, 25 Jan 2022 at 13:19, Laurence Marks <laurence.ma...@gmail.com> > wrote: > >> 1. Most of your questions have already been answered. >> >> 2. I doubt that any of your calculations are converged. You are being >> very impatient. Run more iterations. >> >> 3. Some of your questions such as comparing hybrid fractions of 0.05 & >> 0.25 are equivalent to comparing skiing and eating samosa. >> >> 4. Stop fiddling in the hope that your calculations will match expt. What >> is the point? >> >> Do not use Pratt >> DO NOT use Pratt >> DO NOT USE PRATT >> >> -- >> Professor Laurence Marks >> Department of Materials Science and Engineering, Northwestern University >> www.numis.northwestern.edu >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought" Albert Szent-Györgyi >> >> On Tue, Jan 25, 2022, 12:12 AM shamik chakrabarti < >> shamik15041...@gmail.com> wrote: >> >>> Dear Wien2k users, >>> In some calculations, I have noticed >>> that while MSR1 is failing to achieve convergence we are getting fine >>> convergence by using PRATT. However, I am reaching the final convergence by >>> using MSR1. Is this process correct? >>> >>> I have another query, to change the scheme from MSR1 to PRATT or PRATT >>> to MSR1 should I need to stop the calculation & edit case.inm or we can >>> change it during the running of SCF cycle. >>> >>> 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 >>> >>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!AhBD3w65F0LDku1k2q2ReI0Hpn3SBciwl5O0iyQVZY5uFOarw3plBdpiCa6jM7d_yVr60g$ >>> SEARCH the MAILING-LIST at: >>> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!AhBD3w65F0LDku1k2q2ReI0Hpn3SBciwl5O0iyQVZY5uFOarw3plBdpiCa6jM7dLGJsU7A$ >>> >> _______________________________________________ >> 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 > > _______________________________________________ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://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: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > ------------------------------------------------------------------------- > > _______________________________________________ > 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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