I am not certain I fully agree with the idea of using 0.003 in case.in2 and TEMP. I normally use TEMPS and 0.018 (which is room temperature), TEMPS is much more rigorous than TEMP.
That said, without information about why/how it is not converging it is not possible to say much beyond changing the greed (the term mixing factor is obsolete) in case.inm is not normally useful, and the enhancement in case.in0 is more for accuracy than convergence in most cases (there are exceptions). I assume that ".in0" and ".inm" in the original email were flipped as a typo. On Mon, Jan 13, 2014 at 10:43 AM, Oleg Rubel <oru...@lakeheadu.ca> wrote: > In case your host is an insulator, alloying may turn it into a metal > (depending in details). Then the convergence on a coarse k-mesh will > be bad. As a work around, you can try to add temperature smearing > (TEMP option in case.in2) with the value of 0.003 Ry. The obtained > total energy should be taken with caution, especially when comparing > to another case without smearing. > > Oleg > > > On Mon, Jan 13, 2014 at 11:31 AM, Muhammad Sajjad <sajja...@gmail.com> wrote: >> Dear users >> >> I am running optimization calculation fro a ternary alloy at 25% doping >> concentration. The lattice constant is 4.87. for -5, 0, 5 values , >> convergence is not taking place for these values (-5, 0, 5). I have >> increased and decreased the mixing factor from 0.20 in case.in0 file, also i >> have increased the enhancing parameter in case.inm file. One more thing I am >> using only 100 k-points. Anyone please suggest the possible solution. >> >> True regards >> M. Sajjad >> >> _______________________________________________ >> 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 >> > _______________________________________________ > 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi _______________________________________________ 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
