Dear Wien2k users,
I am new in Wien2k code. I want to calculate the effective U for NiO. I
want to know, how to put the constrained number of d electrons in the core.
Ni2+ has 8 d electrons. Then, two calculations are done one with 4.5 up, 4
dn electrons, and second one with 4.5 up and 3 dn constrained d-electrons. I
want to know how to make the NiO.incup and NiO.incdn files for
4.5 up and 4 dn constrained d-electrons. For examples: NiO.incup
NiO.incdn7 1.00
7
1.00
1, -1, 2
1, -1, 2
2, -1, 2
2, -1, 2
2, 1, 2
2, 1, 2
2, -2, 4
2, -2, 4
3, -1, 2
3, -1, 2
3, 2, 4
3, 2, 4
3, -3, 5
3, -3, 4
I think, there are 7 orbitals (1s, 2s, 2p, 2p, 3s, 3p, 3p) and last column is
the occup. number. Now, I want to know how 4.5 up and 4 dn d
electrons are included here. Also, how NiO.incup and NiO.incdn files
are different from NiO.inc because the filling of orbitals are looking
same for these files. For Ni2+, the total number of electrons are 26. How these
electrons are filled in these core orbitals for both up and dn. Please shed a
light on this.
Thanks & RegardsSohan LalPh.D Scholor IIT Mandi _______________________________________________
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
