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

[Fabiana Da Pieve]

ok, yes I think I will do like this !

Thank you very much for the suggestion

Fabiana

2013/9/16, Laurence Marks <laurence.marks at gmail.com>:
> 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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