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 ===========================================