[Wien] Regarding mBJ plus U

[Laurence Marks]

Repeating myself, please run the command I sent. All anyone can do with the
information you have provided to date is guess, probably wrong.

On Tue, Mar 8, 2016 at 10:37 AM, sikander Azam <sikander.physicst at gmail.com>
wrote:

> Dear Laurence Marks
> <https://plus.google.com/u/0/115978139881852385108?prsrc=4>
> Thanks for your reply, Sir, actually we did mBJ+U calculations for parent
> compound. We got the convergence. Then we produce the vacancies in the
> parent compound, for that when we run the mBJ+U we get this problem i.e.
> the energy is not converged.
> So this is the only worry that why our calculations is not converging.
> Firstly we give 60 cycles, then 80, but this also didn't solve our problem
> i.e. we didnt got the convergence.
>
>
> *Note:* By *grep :DIS *.scf* we get 0.21815 0.21815 0.21815 ..........20
> times
> and by *grep :ENE *.scf* we get 0.5014 0.5014
> .............................20 times
>
> with best regard
> Azam
>
>
>
>
> On Tue, Mar 8, 2016 at 6:31 AM, Laurence Marks <L-marks at northwestern.edu>
> wrote:
>
>> Please run the command below and post the result; it will provide some
>> information about what is going on (although it may not answer everything).
>> You can either run it in a linux shell (under bash) or paste it to a file
>> (e.g. ~/bin/Check, $WIENROOT/Check or $WIENROOT/Check_lapw), do a "chmod
>> a+x file" then just do "Check" (or whatever name you used).
>>
>> tail -n 100000 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS
>> -e :ENE -e :CHARG -e PRATT \
>> -e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
>> grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
>> tail -n 50
>>
>>
>> On Tue, Mar 8, 2016 at 8:17 AM, sikander Azam <
>> sikander.physicst at gmail.com> wrote:
>>
>>> Dear Gavin abin
>>> Thanks Sir for the reply, but I ran it for 60 cycle two times with
>>> commands
>>> runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
>>> Regards
>>> Sikander
>>> On 8 Mar 2016 14:36, "Gavin Abo" <gsabo at crimson.ua.edu> wrote:
>>>
>>>> How many cycles did the calculation run for and what did you set for
>>>> the maximum number of iterations (i.e., the number that you set for the -i
>>>> option)?
>>>>
>>>> If you did not use the -i option, just
>>>>
>>>> run_lapw or runsp_lapw
>>>>
>>>> The program will run up to 40 cycles by default.
>>>>
>>>> It is common for a mBJ calculation to not be able to reach converge
>>>> within 40 cycles [1-3], which is why it suggests during the running of
>>>> init_mbj that you increase the maximum number of interactions.  The example
>>>> the init_mbj script gives is to set -i to 80:
>>>>
>>>> run_lapw -i 80 (or runsp_lapw -i 80)
>>>>
>>>> [1]
>>>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html
>>>> [2]
>>>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html
>>>> [3]
>>>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html
>>>>
>>>> On 3/8/2016 3:51 AM, sikander Azam wrote:
>>>>
>>>>>
>>>>> Dear all
>>>>> I am doing calculations using mBJ plus U, but when the calculations
>>>>> complete, I get that energy is not converged. But when I check the SCF file
>>>>> I get a constant value of 0.52341000 for energy convergence and 0.345680000
>>>>> values for charge convergence.
>>>>> So I don't understand on the logic. please help me that what should I
>>>>> do. Should I continue with these calculations and find the properties or
>>>>> some one will give me some suggestions.
>>>>> Thanks in advance.
>>>>> Regards
>>>>> Azam
>>>>>
>>>>> _______________________________________________
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>>>>
>>>
>>
>>
>> --
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Gyorgi
>> www.numis.northwestern.edu ; Corrosion in 4D:
>> MURI4D.numis.northwestern.edu
>> Partner of the CFW 100% program for gender equity,
>> www.cfw.org/100-percent
>> Co-Editor, Acta Cryst A
>>
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>>
>>
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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