[Wien] MBJ potential for charged cells ...

[Vladimir Timochevski]

Dear WIEN2K experts,

I would greatly appreciate your advice on the following subject.
I am studying a magnetic impurity in silicon, and to get a correct band 
gap for Si matrix, I am trying to use MBJ potential. My impurity is 
ionic, and I need to do a charged cell calculation. With PBE everything 
works fine, but with MBJ lapw0 fails,calculating the gradients. It seems 
it does not really like the compensation charge in *.inm. As soon as I 
change the background charge from -2.0 to 0.0, lapw0 works well.
Are there any principle limitations why MBJ fails with charged cells, or 
there is something else I am missing here?
Thanks a lot in advance for your advices.

Vladimir.

===========================================
Dr. Vladimir Timoshevskii (Timochevski)
Department of Physics, McGill University,
3600 rue University, Montreal, QC
Canada H3A 2T8
Tel: +1 (514) 396-8935
Fax: +1 (514) 398-8434
===========================================