Hi, For DOS calculation with full hybrid functionals you need to execute lapw2 and tetra with -hf: x lapw2 -qtl -hf (-up/dn) x tetra -hf (-up/dn)
Maybe this was the problem. This is not explained in the users's guide, but we will add a paragraph about that soon. F. Tran On Wed, 18 Sep 2013, abdel Mar.. wrote:
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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