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
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
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