[Wien] mixing factor value and an error

[Peter Blaha]

> 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
-- 
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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
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