[Wien] Basic query like a beginner

[Dr. K. C. Bhamu]

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 <gsabo at 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
> ].
>
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