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<body class='hmmessage'><div dir='ltr'>dear Wien2k community,<br>i'm interested on the calculation of gap for 4f materials with hybrid functional.<br>(1) with onsite B3PW91<br> (2) with full hybrid B3PW91<br><br>for (1) the value with grep GAP case.scf in agreement with difference betwwen (the top) VB <br>and (the bottom) of CB in Total DOS plot, also in agrement with expt. value ~ 3eV<br><br>for (2) i have 2 values <br> big one with grep GAP in the scf file ~ 3.4 eV<br>small from total DOS plot ~ 0.8 eV <br><br>can any one tell me please where this difference comes from for the same full hybrid functional <br>and between on site and full hybrid functional? <br><br>Regards <br> <br>M.<br><br><br> </div></body>
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