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

[Laurence Marks]

The user guide says that you should be able to switch back to MSR1, which
should be faster than using PRATT. In that case the mixing greed does not
matter and you can leave it at 0.2.

---------------------------
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
 On Sep 16, 2013 4:45 AM, "Fabiana Da Pieve" <fabiana.dapieve at gmail.com>
wrote:

> ok, thank you very much !
>
> Fabiana
>
>
> 2013/9/16, tran at theochem.tuwien.ac.at <tran at theochem.tuwien.ac.at>:
> > It should be ok.
> >
> > On Mon, 16 Sep 2013, Fabiana Da Pieve wrote:
> >
> >> Dear Dr. Tran
> >>
> >> thank you very much for your answer. Well, I am not only interested in
> >> the gap, I want to check the performance of TB-mBJ also for the width
> >> of the valence and conduction region with respect to GW. So, I want to
> >> calculate the TB-mBJ band structure when my TB-mBJ SCF calculations is
> >> finished, to be compared with the GW band structure obtained by
> >> Wannierization.
> >>
> >> So, if I understand well, these are the things I have to do:
> >> - inside my directory "touch .stop"
> >> - I do not need to send "qdel" or "scancel" to the scheduler of my
> >> cluster, the code will detect the .stop file and automatically stops
> >> when the current iteration is finished. Right ?
> >> - When it has stopped, I change the mixing in case.inm to 0.5
> >> - I restart the calculation with my command
> >>  run_lapw -p -I -cc 0.001 -ec 0.0001 -it -i 100
> >>
> >> ARE YOU SURE THAT THIS COMMAND DOES NOT NEED ANY MODIFICATION ?
> >> (sorry, but I really cannot allow myself to make any error)
> >>
> >> Thank you very much
> >>
> >> Fabiana
> >>
> >>
> >>
> >>
> >>
> >> 2013/9/16, tran at theochem.tuwien.ac.at <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
> >>>> _______________________________________________
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> >>>>
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> >>>>
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