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
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