Thank you so much Sir On Tue, 25 Jan 2022 at 15:40, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote:
> Then you have to reduce spheres. Use reduce_rmt > Am 25.01.2022 um 10:49 schrieb shamik chakrabarti: > > 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 > > _______________________________________________ > 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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