[QE-users] HOMO is higher than LUMO

[Mahmoud Payami Shabestari]

Dear QE-users/Developers,



In DFT+U calculation of an AFM pure system, I used an input file in which I 
had not used "occupation" card, but only a few bands more than half of the 
number of electrons. Then, the SCF run was successful, and in the output I 
get both HOMO and LUMO values correctly aligned, i.e., E_LUMO > E_HOMO.

However, when I add a metallic impurity (without changing the other 
parameters), the SCF run successfuly ends and in the output now I get E_HOMO 
> E_LUMO (!!).

I do not know how to interpret this result. Is there any miscalculation?

Any comments is highly appreciated.



Best regards,

Mahmoud Payami

AEOI, Tehran, Iran


Email: mpayami at aeoi.org.ir

Phone: +98 (0)21 82066504

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