The ABINIT Users Mailing List ( CLOSED )

[jzwanzig@dal.ca]

Dear Colleagues, 

I have been running calculations using PAW together with LDA+U with some 
success, on various transition metal oxides. Recently I've looked at LaTiO3, 
and in a paper by Okatov, Poteryaev, and Lichtenstein, Europhys. Lett 70, 499 
(2005), this compound is treated using GGA+U on both the Ti 3d and La 4f 
states. What puzzles me is that their PAW data set as described in the paper, 
doesn't have 4f states in it. In abinit, when I use a La PAW set based on 5s 
and 6s, 5p and 6p, and 5d, similar to what they describe, abinit crashes if I 
turn on lpawu for the La 4f electrons. I assume that that happens because I 
don't have 4f states in the PAW set to start with. So either I am doing 
something completely wrong with abinit, or the code the other authors use 
works differently that abinit does. Can someone clarify this for me?

thanks,
Joe