Dear WIEN2k group,We are studding an insulator within TB-mBJ, and our calculated band gap with the c_opt is in excellent agreement with experiment. Our PBE-GGA result shows that this insulator becomes a metal by doping an impurity in agreement with experiment. Our TB-mBJ calculation for the latter metal cannot be well converged after a lot of iterations. We doped the insulator by another impurity so that it remains insulator. For the latter insulator the TB-mBJ calculation is quickly and well converged.At first glance, it brings in mind that the TB-mBJ may not be applied on a metal. But, we are not sure.Any comments will help us. Thank you.
Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. :+98-0311-793 2435 Office :+98-0311-793 4776 Fax No. :+98-0311-793 4800 E-mail :sjal...@phys.ui.ac.ir :sjal...@sci.ui.ac.ir :sjal...@mailaps.org :saeid.jalali.asadab...@gmail.com :s_jalal...@yahoo.com Homepage :http://sci.ui.ac.ir/~sjalali www :http://www.ui.ac.ir /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
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