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

[Fabiana Da Pieve]

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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