[Wien] necessary modification to brj.f90

[Saeid Jalali]

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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