As was discussed before, I do not see any proper physics to include U
for p states. I claim, they are not so localized that PBE+U is justified.
In addition, in LAPW we apply U only inside the sphere and we also
calculate V_orb from the occupation numbers. If, however, a p-charge of
a fully occupied orbital inside the sphere is only a fairly small
fraction of one, you may even get a "wrong" shift.
Eg. in MgO (depending on RMT) only 4.3 e are inside spheres (instead of
6), and since the potential is calculated from U*(1/2-n_i), your shift
will be less than half then it would be with a different definition of
the density matrix.
Am 18.04.2022 um 16:23 schrieb Ruoshi Jiang:
Dear Sir,
I am wondering if the LDA+U/Bext can add on the p orbital.
I see the value of lorb is only 2(which means the d orbital) through the
whole manual. I tried the f orbitals, it worked. But it failed when I
tried p orbitals.
Looking forward to your reply. Thanks very much.
Best,
Rossie
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