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

[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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