[Pw_forum] a question about LDA+U

[rjxiao]

Dear Matteo Cococcioni
I still have another question. It is about the routine tabd. In file tabd.f90, the occ_loc of Mn,Fe,Ni,Cu are 5.0,6.0,8.0 and 10.0 respectively which are their numbers of d electrons.But why the occ_loc of Co is 9.0 which seems that two of 4s electrons are also included?Is it an error? Or If it should be 9.0,why?


Best regards,

Sincerely,
Ruijuan Xiao
Institute of Physics,
Chinese Academy of Sciences