Laurence Marks píše v Pá 10. 10. 2014 v 11:59 -0500: > Thanks. > > > I don't see anything obviously problematic. The only way I know to > "check" RMT values is to minimize the energy with a constant > RKMAX*min(RMT) (Peter might know a better one). My observation is that > is approximately when the last term on the right of the output, the > step in the gradient, is roughly the > same for different atom types. It should also be not too large. > > > Your value of 0.1 for Ti & O looks fine to me, both small enough and > suggesting that your RKMAX is big enough. There is a reasonable amount > of charge at the RMT for O ( ~1.3) which is to be expected, less for > the Ti, again fine. The value for the gradient for Si of 0.576 is > slightly surprising to me, I guess most of the Si valence density is > outside the RMT except for the 2s (guessing). > > > Without real proof I would be slightly cautious of how the Si is being > treated. It is probably fine.
OK, ATM I'm running the calculation again with different RMTs just to be sure and if the both results are consistent, I will continue with mBJ. Thanks a lot for your help. _______________________________________________ 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