[Wien] Regarding mBJ plus U

[sikander Azam]

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
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160308/6204659e/attachment.html>