[Wien] mixing factor value and an error

[Muhammad Sajjad]

Dear Wien2k users

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.

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?


Regards

M. Sajjad
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130524/bfc7d5f8/attachment.htm>