On Tue, 2017-06-06 at 15:49 +0700, Olga Sedelnikova wrote: > 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?
Your structure makes no sense: it's "miles" away from wurzite. The atoms are too close, so much so that the total energy is highly positive, 2813 Ry !?! You should first correct the structure. Best regards, Tone Kokalj -- J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax: +386-1-251-9385) _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
