[Wien] regarding hanging of job and mBJ

[Dr. K. C. Bhamu]

Thank you Tran for your useful answer. Please see my reply.

Hi,
>
> At which point is such a calculation hanging? When lapw0 is running?
>

 Yes it happens when lapw0 starts after couple of cycles.

Beside this, I don't think that there is a problem with a calculation if
> finally you could converge it.
>

Should I re-run with a clean_lapw or just delete a job and then re-run scf
without any change?


>
> After force minimization with LDA or PBE, then do the mBJ calculation
> without -fc. -fc is necessary if you do geometry optimization, which you
> can not do with mBJ.
>


Thank you very much Tran.

>
> F. Tran
>
> On Tuesday 2016-10-25 04:55, Dr. K. C. Bhamu wrote:
>
> Date: Tue, 25 Oct 2016 04:55:23
>> From: Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
>> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.
>> at>
>> To: A Mailing list for WIEN2k users <Wien at zeus.theochem.tuwien.ac.at>
>> Subject: [Wien] regarding hanging of job and mBJ
>>
>> Dear Wien2k users,
>>
>> A. Sometime my jobs are hanged without completing a scf cycle after couple
>> of cycle.
>> So, I do two things: 1. clean_lapw and re-run the scf cycle and 2. without
>> do a clean_lapw I simply re-run the scf cycle.
>> In both cases I get conversed scf.
>>
>> Is there any problem with such a calculation?
>>
>> B. I know the better way to run mBJ is to either first complete a
>> convergence with PBE or LDA and then proceed for mBJ.
>> my question is: If I run PBE/LDA calculation with a force minimization
>> (and
>> get minimum force withing required limit) then is it also needed to run
>> mBJ
>> for force minimization or we can run simply for charge and energy
>> convergence? I can test it but limitations of resources not permit me to
>> do
>> this test.
>>
>>
>> Sincerely
>> Bhamu
>>
>>
>>
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