Dear Paolo
After I have exchanged the occupancies of 4p and 3d states in
Ti.pbe-mt_fhi.UPF, I perform the LDA+U calculation with the Ti.pbe-mt_fhi.UPF,
the errors appears as:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine offset_atom_wfc (1):
wrong offset
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
I also try a similar calculation with V.pbe-mt_fhi.UPF, it seems OK. Can you
give me some suggestions to solve the problem.
Thank you in advance.
Evan
USC, China
At 2016-11-27 22:26:19, "Paolo Giannozzi" <[email protected]> wrote:
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]
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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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