FHI pseudopotentials do not contain information on the reference atomic configuration used in their generation. This is manually provided during the conversion to UPF format. It looks like a mistake. Just exchange the occupancies of 4p and 3d states: they are used only when generating the starting charge for self-consistency, and as a check to prevent usage of non-bound aromic states as Hubbard manifold.
Paolo On Sun, Nov 27, 2016 at 2:42 PM, Hanghui Chen <[email protected]> wrote: > 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] > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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