Re: [Wien] About mBJ convergence

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

Re: [Wien] About mBJ convergence

2013-09-08 Thread Laurence Marks
:42 To: wienWien@zeus.theochem.tuwien.ac.at Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: [Wien] About mBJ convergence ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http

Re: [Wien] About mBJ convergence

2013-09-08 Thread Muhammad Sajjad
-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at 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

[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

Re: [Wien] About mBJ convergence

2013-09-07 Thread okoyecmi
: Sat, 7 Sep 2013 21:29:42 To: wienWien@zeus.theochem.tuwien.ac.at Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: [Wien] About mBJ convergence ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http