[Wien] mbj on Diamond

[Saeid Jalali]

We calculated the band gap of diamond (as an example) within the mbj
potential functional in two different procedures:

In the first  procedure, we exactly followed the steps discussed in the
usersguide and found significant improvement on the band gap:

 

In the second procedure, we before saving the regular GGA calculation
executed the dstart program, i.e., x dstart, and then followed exactly the
reaming steps as discussed in the usersguide.  The band gap within the
second procedure is exactly similar to the first procedure. This shows that
(?) the regular calculation is just to produce necessary files and its
converged results may not be very important (?) for the remaining mbj
calculations. In this case, one may (?} only run the regular GGA calculation
for one cycle, which can save efficiently the time for heavy cases. 

 

We ran the dstart to reproduce the starting charge density and as a result
destroy the converged case.clmsum. In this case, we hope to avoid the jump
in :DIS due to the new mbj potential indxc=28 compared to the :DIS in two
last cycles of the regular calculations as discussed in my last unregarded
contribution (maybe due to not enough information) to the mailing list.

 

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 4176

Fax No.                :+98-0311-793 2409

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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