Dear All
?For Zn (d=10) the d orbital is fully occupied. I want to change the reference
to d=9. Which parameter should be modified?
If then I want to do LDA+U calculation,should I also modify the
occ_loc=5 in tabd.f90 and set_hubbard.f90
thanks a lot
Ali Kazempour
Physics department, Isfahan University of Technology
84156 Isfahan, Iran. Tel-1: +98 311 391 3733
Fax: +98 311 391 2376 Tel-2: +98 311 391 2375
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