[Wien] Regarding mBJ plus U

[sikander Azam]

Dear laurence Marks
I am extremely sorry, this commands doesn't work with me. Please could you
make it easy for me.
Regards
Sikander
On 8 Mar 2016 15:36, "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
>>>>
>>>> _______________________________________________
>>> Wien mailing list
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>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>
>
>
> --
> 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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