<html><head></head><body><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;">Dear Experts,</div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><br></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;">This query is about how to get HOMO-LUMO from Wien2k.</div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><br></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;">Please correct me if I am heading to the wrong calculation.<br></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><br></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><br></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;">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.</div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><br></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;">But from this band structure or scf file I do not see how to get HOMO-LUMO.</div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><br></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;">When we grep :FER, it gives some value, ie <span>0.1255649057 Ry</span><br></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;">From band structure I get CBM= 1.5448 eV or <span>0.113540665 Ry.</span></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><span><br></span></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;">If we set FER at <span><span>0.1255649057 Ry</span></span> (considering it as VBM or HOMO) then CBM should be <span><span>0.1255649057 Ry</span></span>+<span><span>0.113540665 Ry =<span>0.2391055707 Ry which we can call LUMO.</span></span></span></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><span><span><span><br></span></span></span></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><span><span><span>Could you please correct me if I am wrong in this calculation?</span></span></span></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><span><span><span><br></span></span></span></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><span><span><span><br></span></span></span></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><span><span><span><br></span></span></span></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><span><span><span><br></span></span></span></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><span><span><span><br></span></span></span></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><span><span><span>Kind regards</span></span></span></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><span><span><span><br></span></span></span></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><span><span><span>Chin S.<br></span></span></span></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><span><span><span><br></span></span></span></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><span><span><span><br></span></span></span></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><span><span><span></span></span></span><br></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><br></div></div></body></html>