Dear Sir, I have made a scf calculation for wurtzite CdS. After convergence, I found that the HOMO lies above the LUMO (highest occupied, lowest unoccupied level (ev): 9.9201 8.8829).
Could you suggest the source of such strange result? -- Thanks and regards, Olga Sedelnikova Nikolaev Institute of Inorganic Chemistry of SB RAS, Novosibirsk, Russia
scf2
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scf2.out
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