Dear all,
Hi!
We want to use DFT+U for a system of 6 atoms, but only apply U to two.
These are equivalent, so in the struct file we have
ATOM -1: X=0.25000000 Y=0.75000000 Z=0.11574000
MULT= 2 ISPLIT= 8
-1: X=0.75000000 Y=0.25000000 Z=0.88426000
for the correlated atoms.
Should the inorb file then be set up for 1 or 2 atoms when they have the
same index?
I.e.,
a)
1 1 2 iatom nlorb, lorb
OR
b)
1 1 2 iatom nlorb, lorb
2 1 2 iatom nlorb, lorb
Which is correct?
Best,
Gary
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