[Wien] restarting the TB-mBJ with a bigger mixing to speed up calculations

[tran at theochem.tuwien.ac.at]

Hi,

to stop a calculation properly you have to create a .stop file
(with "touch .stop") in the directory of your calculation. Wien2k
will detect this file and stop the calculation a the end of the current
iteration. Then, modify case.inm and restart the calculation as before.

With mBJ, the energy converges very slowly, but does not diverge.
If you think that :GAP is converged (and this is the only quantity that
you need), maybe you don't really need to converge :ENE.

F. Tran

On Mon, 16 Sep 2013, Fabiana Da Pieve wrote:

> Dear Wien2k developers
>
> I have a very simple technical question on TB-mBJ calculations. I
> cannot allow myself to make any error as my contract runs only until
> the end of the month.
>
> I am running TB-mBJ calculations to be compared with GW. Doing "grep
> GAP *scf* " inside my TB-mBJ directory, I see that the calculation is
> proceeding well, the band gap is increasing, pretty going towards
> convergence and pretty going towards the GW result ;
> The command I am using for running such calculation is:
> run_lapw -p -I -cc 0.001 -ec 0.0001 -it -i 100
>
> I have always obtained good results with such convergence criteria
> compared to experiments and to predictions from other (non
> all-electron) codes using PAW.
>
> however, if I do " grep :ENE *scf* "  in such TB-mBJ directory, the
> total energy does not really seems to go towards convergence, or
> anyway it is too slow for the remaining time I have (but the energy
> does NOT oscillate, or diverge, which is good).
>
>> From the usersguide (I am using wien2k-11), I see that it is advised
> to change at a certain point from a mixing factor 0.2 (the one I am
> using now) to 0.5 (which should increase the speed).
>
> Could you please tell me the DETAILED instructions to abort the
> calculation and restart it without breaking ANYTHING (i.e. restarting
> safely the calculations with mixing 0.5, from the very last scf step
> with mixing 0.2 completed before I kill my calculation) ??
>
> Thank you very much in advance
>
> Fabiana
> VUB, Free University of Brussels
> _______________________________________________
> Wien mailing list
> Wien at 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
>