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
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
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