help, DFT + U affect the parameters of the cell !

mohamed khuili khuili... at gmail.com
Sat Jun 28 09:42:39 UTC 2014


Thank you Mr. Matthias 
                   I tried with what you suggested, I got a superior that I 
found with DFT Gap. 
                 there is a GGA functional or Meta-GGA or hybrid for oxyde 
metal transition, able to play the role of DFT + U and not consome lot of 
time? 
thank you Matthias
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