I am 200% certain that these questions arise because Wien2k is not giving you the result you think it should. I am 2000% certain it is not converging because you have made mistakes. You must check that you have a valid calculation.
On Wed, Oct 6 <shamik15041...@gmail.com> wrote: > 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? > Do not do this. (2) Whether it will be accurate? > Not a relevant question. (3) If we do not get force convergence with PORT should we go for NEWT/NEW1? > No. If you do not get force convergence with PORT it means that you have invalid patameter > > 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 > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!Gix5BplczH55Vcufg1h1aDLA_D_xJJMnNXTrFKrB7we1nsdA1G33qfAzQddGqIrl3aHQpg$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!Gix5BplczH55Vcufg1h1aDLA_D_xJJMnNXTrFKrB7we1nsdA1G33qfAzQddGqIptYc0C0w$ >
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