[Wien] Question about mBJ calculation

[David]

Dear Professor Blaha and Wien users,

I'm running mBJ calculations for CuZrTiO5, spin-polarized, it has 16 
atoms in the unit cell, and im running 300 k-points. My ultimate goal is 
to get the band structure of this crystal.

I haven't got any problems regarding code errors, in fact up to now 
everything has run very smooth. My question though is the following: the 
has has run 58 cycles now and the charge distance does not seem to 
reduce significantly, in fact for the first 45 cycles or so it reduced 
very slow, but now it's going up again, I was wondering if this is a 
common behaviour? Also I was wondering if there is any way I can make it 
converge faster, I know this is a large calculation, but may be some of 
you guys have suggestions.

Some details about my calculation:

1. I run a regular spin-polarized scf cycle using the MSEC1 with a 
mixing factor of 0.2 and it converged in 18 cycles (convergence criteria 
was charge: 0.00001 e)

2. I followed the steps for mBJ calculations from the manual, I used 
PRATT with a mixing factor of 0.2 and the convergence criteria is 
charge: 0.00001 e

3. Attached are the case.struct and case.inst if it helps

Please if you required any other information in order for me to get some 
help, I can send it

Thank you very much

David Guzman
Department of Physics
California State University - Los Angeles
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