[Wien] problem with "isolated band" in super cell calculation

[Dong Su]

Dear  wien2k developers and users:

I got a strange "isolated bands" problem in calculation in parallel mode. My case is a supercell of ABO3 structure with 160 atoms.
I added 0.2 corehole in oxygen. I made symetry as p1. B is 4d metal. R-MT*K-MAX is 7, GMAX is 12,mixer is 0.4.
It was fine during calculating the ABO3 structure. 

But when calculating the super cell:
1 I got message "> energy in SCF NOT CONVERGED "in .dayfile.  
2 I reduced the K points from 20 to 10. the SCF converged but the DOS of atoms shows isolated bands instead of a continuous spectrum. It is just like the XRD pattern of a single crystal.

Could someone please give me some clue about this problem?

Thanks






Dong SU,Ph.D
Dept. Of Physics, Arizona State University
P.O. Box 871504
Tempe, Arizona 85287-1504
Phone: 480-965-6327
Fax: 480-965-7954
E-mail: dong.su at asu.edu