Dear Saeid Thank you very much for the help. Mohamad Reza A. Monazam Johannes Kepler Universit?t, Linz, Austria
________________________________ From: Saeid Jalali <sjal...@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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101027/1a0de666/attachment.htm>