Re: [Wien] About mBJ convergence

2013-09-08 Thread Muhammad Sajjad
factor after some initial scf > >> >> cycles. This is contained in the UG. > >> >> Regards > >> >> C M I Okoye > >> >> Sent from my BlackBerry wireless device from MTN > >> >> > >> >> -Original Message--

Re: [Wien] About mBJ convergence

2013-09-08 Thread Laurence Marks
ds >> >> C M I Okoye >> >> Sent from my BlackBerry wireless device from MTN >> >> >> >> -Original Message- >> >> From: Muhammad Sajjad >> >> Sender: wien-boun...@zeus.theochem.tuwien.ac.at >> >> Date:

Re: [Wien] About mBJ convergence

2013-09-08 Thread Muhammad Sajjad
his is contained in the UG. > >> Regards > >> C M I Okoye > >> Sent from my BlackBerry wireless device from MTN > >> > >> -Original Message- > >> From: Muhammad Sajjad > >> Sender: wien-boun..

Re: [Wien] About mBJ convergence

2013-09-08 Thread Laurence Marks
; -Original Message- >> From: Muhammad Sajjad >> Sender: wien-boun...@zeus.theochem.tuwien.ac.at >> Date: Sat, 7 Sep 2013 21:29:42 >> To: wien >> Reply-To: A Mailing list for WIEN2k users >> >> Subject: [Wien] About mBJ convergence >> >> ___

Re: [Wien] About mBJ convergence

2013-09-08 Thread Muhammad Sajjad
13 21:29:42 > To: wien > Reply-To: A Mailing list for WIEN2k users > > Subject: [Wien] About mBJ convergence > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/list

Re: [Wien] About mBJ convergence

2013-09-07 Thread okoyecmi
21:29:42 To: wien Reply-To: A Mailing list for WIEN2k users Subject: [Wien] About mBJ convergence ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail

[Wien] About mBJ convergence

2013-09-07 Thread Muhammad Sajjad
Dear Users I have question about mBJ calculations. When we execute scf calculations with LSDA (or other functionals) then mostly over calculation finishes with in 30 iterations. But when we apply mBJ over it, then it finishes about 250 iterations. Is this going fine? I mean results obtained are co