[Wien] gap with hybrid functional
abdel Mar..
abdel3a000 at hotmail.fr
Wed Sep 18 17:51:23 CEST 2013
dear Wien2k community,
i'm interested on the calculation of gap for 4f materials with hybrid functional.
(1) with onsite B3PW91
(2) with full hybrid B3PW91
for (1) the value with grep GAP case.scf in agreement with difference betwwen (the top) VB
and (the bottom) of CB in Total DOS plot, also in agrement with expt. value ~ 3eV
for (2) i have 2 values
big one with grep GAP in the scf file ~ 3.4 eV
small from total DOS plot ~ 0.8 eV
can any one tell me please where this difference comes from for the same full hybrid functional
and between on site and full hybrid functional?
Regards
M.
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