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: [email protected] Phone: +98 (0)21 82066504
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