To whom it may concern,
I noticed an anomaly with the psp Ti.pbe-mt_fhi.UPF in the library. Its
valence configuration reads as:
nl pn l occ Rcut Rcut US E pseu
4s 4 0 2.00 0.000 0.000 0.000000
4p 4 1 2.00 0.000 0.000 0.000000
3d 3 2 0.00 0.000 0.000 0.000000
4f 4 3 0.00 0.000 0.000 0.000000
I personally think the occupancy for 4p and 3d are incorrect. The
correct occupancy might be 4p: 0.00 and 3d: 2.00. I am not sure
whether this is indeed the correct psp or a bug in the psp. I want to
double check with the community, since it is a psp converted from the
Abinit web site.
A related question to this problem is that in the current
implementation of DFT+U in QE, the occupancy for the 'correlated
orbital' must have an occupancy larger than 0. Therefore for this psp
of Ti, I can not turn on U on its d orbital. I am just curious, is
"occupancy of the correlated orbital > 0" a strict condition? Can we
make it "occupancy of the correlated orbital >= 0"? I manually changed
the source code and it seems that there is no major difference as I
have observed.
Thank you very much for your time.
Best regards.
Hanghui Chen
Assistant Professor of Physics
New York University Shanghai
Email: [email protected]
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