[QE-users] treating one atom with two localized orbitals

[Mahmoud Payami Shabestari]

Dear QE-7.1 Developers,



Hi.

For an atom having two localized uncompleted orbitals (say "d" and "f"), it 
seems in DFT+U approach it is better to take that orbital with less 
electrons as the "background part".

Any comments is highly appreciated.



Best regards,

Mahmoud



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NSTRI, AEOI, Tehran, Iran



Email: mpayami at aeoi.org.ir
Phone: +98 (0)21 82066504
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