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

[Fabiana Da Pieve]

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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