One atom with two DFT+U orbital

Running Abinit Ground state
1

Dear everyone,
I did the DMFT calculation with only one atom in the unitcell, and I set two correlation orbitals (d and f), it seems Abinit can only detected the d orbital, the f orbital is ignored. Is this normal?

Best,
Chao

…
natom 1 # Five atoms
ntypat 1 # Three types
usedmft2 1 # Active DMFT
lpawu 2 3 # Angular momentum for the projected Hamiltonian
#f4of2_sla3 0.0 0.0 0.0
upawu1 0.00 0.0 eV
upawu2 3.1333333333333333 3.0 eV # Values of U for each angular momentum
jpawu2 0.7583333333333333 0.7 eV # Values of J
…

2

lpawu takes ntypat entries, one for each atom type. You have one type of atom, so it is reading just the first value given. In other words, it would appear that you can run dmft on either the d or the f orbitals on a given type of atom, but not both at the same time (it would probably be unusual to need both at the same time, since typically if f is partially filled, the next lower d will be completely filled).

3

Got it, thanks jzwanzig for your reply.

Best.