Thank you very much Prof Gavin Abo for nice explanation. Now, I got it.
Bhamu On Fri, Sep 4, 2015 at 1:53 AM, Gavin Abo <gs...@crimson.ua.edu> wrote: > See comments below: > > *For TiC* (I already posted this query few month ago and got a quick > reply from Prof. Marks) > > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12624.html > > Reply from Prom Marks was > > "You do not have a problem! The charge convergence is very sensitive to > numerical issues, so using -cc 0.0001 demands a lot and is probably not a > good idea" > > I ran calculation via w2web and also with terminal with -cc 0.0001 (suggested > in UG) or -ec 0.0001. > > It conversed again in 14 cycles. > > > Any comment why it is not conversing at 11 iterations? > > > This should be simply because your calculation takes 14 cycles to satisfy > your convergence criteria (-cc 0.0001 or -ec 0.0001). > > I want it in with 11 iterations. > > > You could force it to stop in the 11th iteration by using the -i option > (e.g., run_lapw -i 11 -cc 0.0001), but then it would not reach the > convergence criteria (-cc 0.0001). > > Not being able to reproduce 'exactly' the results of the examples like > TiC in the userguide is normal. > > The TiC calculation in the usersguide should be from one of the old WIEN2k > versions. It was also likely done using an old version of ifort/mkl. > > The reason it converges in 14 instead of 11 cycles is likely because a > combination of: > > a. You might have slightly different input parameters somewhere. > > b. Changes to the WIEN2k code (fixes and improvements have been made since > then to programs like lapw1, lapw2, mixer [ > http://www.wien2k.at/reg_user/updates/ ]; the examples might have been > produced without the -in1ef switch behavior, but it is now coded to always > use the -in1ef behavior [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08632.html > ]). > > c. Numerical result differences (from rounding errors) due to hardware > and software (compiler and math libraries) [ > https://software.intel.com/en-us/articles/intel-composer-xe-2015-compilers-fixes-list > , https://software.intel.com/en-us/forums/topic/299617 , > http://science.slashdot.org/story/13/07/28/137209/same-programs--different-computers--different-weather-forecasts > ]. > > _______________________________________________ > 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 > >
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