[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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