[Wien] mixing factor value and an error

[Muhammad Sajjad]

Dear Prof. Peter Blaha

Thank you for guidance.
True Regards
M. Sajjad

On Sun, May 26, 2013 at 1:24 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> I want to know that what value we should usually select for mixing factor
>> while making some change in case.inm file during mBJ calculations? the
>> relative line is given below
>>
>> 0.20            mixing FACTOR for BROYD/PRATT scheme
>> and I used the command  runsp_lapw -cc 0.00001 -in1new 2 -i 100
>> but the charge is not converged after SCF. Although this problem was
>> solved by setting
>> 0.10            mixing FACTOR for BROYD/PRATT scheme
>> and
>>             runsp_lapw -cc 0.0001 -in1new 2 -i 100 -NI
>> but I want to know if someone has more information.
>>
>
> Most likely, you have done the right thing.
>
>
>
>> After mBJ, I calculated band structure and faced an error on clicking
>> spaghetti -up and the error was
>>
>>   number of k-points read in case.vector=          51
>>           error reading QTLs (inconsistent qtl-file):
>>    band:          44  k-point:          24
>>    execution continued without fat-bands ....
>> SPAGH END
>> 0.040u 0.032s 0:00.07 100.0%    0+0k 0+1744io 0pf+0w
>>
>>   and then clicked the last step and got the band structure. what is the
>> solution to this error and is the band structure right?
>>
>
> The bandstructure is correct.
> The error comes because you have a case.qtl file (from a DOS or a
> GGA-bandstructure ?) which
> does not fit to your present band structure. Nothing to worry, unless you
> want "band-characters"
> in fat-band plots. Then you would need to run   x lapw2 -qtl -band
> --
> ------------------------------**-----------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> ------------------------------**-----------
> ______________________________**_________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/**
> wien at zeus.theochem.tuwien.ac.**at/index.html<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/20130526/b8aece72/attachment.htm>