[Wien] mbj on Diamond

[tran at theochem.tuwien.ac.at]

Yes, the purpose of the GGA calculation is just to produce necessary files
and it does not matter which GGA is used and if this calculation is
converged or not. 

On Sat, 9 Oct 2010, Saeid Jalali wrote:

> 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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