[Wien] necessary modification to brj.f90

[Mohamad Monazam]

Dear Saeid

Thank you very much for the help.
 Mohamad Reza A. Monazam
Johannes Kepler Universität, Linz, Austria




________________________________
From: Saeid Jalali <sjalali at phys.ui.ac.ir>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Sent: Mon, October 25, 2010 7:29:53 PM
Subject: Re: [Wien] necessary modification to brj.f90

 
Dear Mohammad,
There were two problems on the mbj potential. One was originating from a large 
rho in the MT spheres at the nucleus of heavy elements , which had been fixed 
before:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-June/013213.html
 
The other recent problem originated form from a small rho in the interstitial 
region for a system with very week van der Waals interactions among light 
elements. This problem has been also fixed:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-October/013808.html
 
Please, find the attachment as the brj.f subroutine, which is compatible with 
current version of the code, v10.1.
Good luck,
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 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
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
 
From:wien-bounces at zeus.theochem.tuwien.ac.at 
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Mohamad Monazam
Sent: Monday, October 25, 2010 5:58 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] necessary modification to brj.f90
 
Dear Saeid,
 
What exactly needed to be changed in the brj.f90 to fixed the problem in mbj 
calculation. I had problem with mbj in parallel mode, you already reported, with 
my case and I hope this fixes it up. 
 
best regards,
mohammad


      
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