[Wien] Regarding mBJ plus U

[Laurence Marks]

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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>> SEARCH the MAILING-LIST at:
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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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