Dear Experts, This query is about how to get HOMO-LUMO from Wien2k. Please correct me if I am heading to the wrong calculation.
We see that the case.bands.agr file gives Fermi energy at VBM ( at top of VBM which we can call HOMO) and next level (CBM) is LUMO. But from this band structure or scf file I do not see how to get HOMO-LUMO. When we grep :FER, it gives some value, ie 0.1255649057 Ry >From band structure I get CBM= 1.5448 eV or 0.113540665 Ry. If we set FER at 0.1255649057 Ry (considering it as VBM or HOMO) then CBM should be 0.1255649057 Ry+0.113540665 Ry =0.2391055707 Ry which we can call LUMO. Could you please correct me if I am wrong in this calculation? Kind regards Chin S.
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