[QE-users] Issue on LDA+U test calculation on Gd

[Giovanni Cantele]

Dear all,

I’m trying to make a test calculation of a crystal containing the Gd atom. I use the DFT+U scheme.
However, as the program starts, I’ve immediately facing the following error:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine offset_atom_wfc (2):
     wrong offset
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


I’ve browsed the PW/src/offset_atom_wfc.f90 routine. It seems (that is what I have understood) that while in Modules/set_hubbard_l.f90 it is set 
hubbard_l = 3  for that atomic species, in the pseudo potential file (see e.g. http://www.quantum-espresso.org/upf_files/Gd.pbe-spdn-kjpaw_psl.1.0.0.UPF <http://www.quantum-espresso.org/upf_files/Gd.pbe-spdn-kjpaw_psl.1.0.0.UPF>)
the l=3 wave function is not found.
The atomic configuration of Gd is Xe 4f7 5d1 6s2.

So my question is:

i) it is sufficient to solve the problem or wrong to set hubbard_l = 2 in Modules/set_hubbard_l.f90?
ii) more importantly (sorry for the basic question, I’v never considered systems with f electrons): why f electrons are not considered in the pseudo file?
Should the Hubbard U be more important for those l=3 electronic states than for l=2 states?

Thanks for any answer you could provide.

Giovanni



-- 

Giovanni Cantele, PhD

CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy

e-mail: giovanni.cantele at spin.cnr.it
            gcantele at gmail.com
Phone: +39 081 676910
Skype contact: giocan74
Web page: https://sites.google.com/view/giovanni-cantele

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