Dear all,
I want to perform some work on ceria using LDA+U. It seems that it can
only work for Ce 5d orbital. The basis set I employed is DZP.
#######################
%block LDAU.proj
Ce 1 # number of shells of projectors
n=5 2 # n, l
2.00 0.80000 # U(eV), J(eV)
0.000 0.0000 # rc, \omega
%endblock LDAU.proj
###################
In the case of Ce 4f orbital, in the output file I found no plus U
calculation is performed.
#######################
%block LDAU.proj
Ce 1 # number of shells of projectors
n=4 3 # n, l
2.00 0.80000 # U(eV), J(eV)
0.000 0.0000 # rc, \omega
%endblock LDAU.proj
Is there anything wrong?Thank you!
Haiyan
