[Wien] TB-mBJ for a metal?!

[Saeid Jalali]

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 cannot be well converged after a lot of iterations. We doped the insulator by another impurity so that it remains insulator. For the latter case 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
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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              :sjalali at phys.ui.ac.ir
                           :sjalali at sci.ui.ac.ir
                           :sjalali at mailaps.org
                           :saeid.jalali.asadabadi at gmail.com
                           :s_jalali_a at yahoo.com
Homepage        :http://sci.ui.ac.ir/~sjalali
www                  :http://www.ui.ac.ir
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