[Wien] About mBJ convergence
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 correct? I am doing this on Wien2k12.1 version, and running the mBJ calculations with the method given in user guide. In case.inm file I switches MRSI to PRAAT and mixing factor to 0.1? my case is spin-polarized and sometimes with in 60 iterations the charge is converged. please guide me in this regard. With thanks M. Sajjad ___ 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-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] About mBJ convergence
I think you should increase the mixing 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- From: Muhammad Sajjad sajja...@gmail.com Sender: 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 Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ 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-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
