Dear Prof. Tran, Sorry to bother you again. What about changing PORT to NEWT/NEW1 for force convergence?
with regards, On Wed, 6 Oct 2021 at 12:57, shamik chakrabarti <shamik15041...@gmail.com> wrote: > Dear Prof. Tran, > > Thank you for your reply. It removes my confusion :) > > On Wed, 6 Oct 2021 at 12:50, Tran, Fabien <fabien.t...@tuwien.ac.at> > wrote: > >> 0.01 should in principle leads to slower convergence, except of course if >> 0.2 is too large and does not allow for convergence at all. >> >> If the convergence can be achieved properly with 0.2 and 0.01, then the >> results should be identical. >> >> ________________________________________ >> From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of shamik >> chakrabarti <shamik15041...@gmail.com> >> Sent: Wednesday, October 6, 2021 8:29 AM >> To: A Mailing list for WIEN2k users >> Subject: [Wien] Basic question regarding mixing parameter & force >> optimization >> >> Dear Wien2k users, >> >> I have few questions regarding mixing parameters >> & force optimization >> (1) If we reduce the mixing parameter from 0.2 to say 0.01, whether the >> convergence will come slowly? >> (2) Whether it will be accurate? >> (3) If we do not get force convergence with PORT should we go for >> NEWT/NEW1? >> >> Any response will be eagerly awaited. >> >> 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 >> 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
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