problem with t35 tutorial3

Total energy, geometry optimization, DFT+U, spin....

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new_85
Posts: 1
Joined: Sat Sep 25, 2010 12:08 pm

problem with t35 tutorial3

Post by new_85 » Sat Sep 25, 2010 12:14 pm

Hi all
I need help to know how the energy gap and the width of valence band have been computed??
I have computed as the first four bands as the valence band and the second four bands as the conduction band , but the values i got have disagreed with thats in the tutorial...Thanks

mverstra
Posts: 655
Joined: Wed Aug 19, 2009 12:01 pm

Re: problem with t35 tutorial3

Post by mverstra » Mon Oct 11, 2010 12:19 pm

Matthieu Verstraete
University of Liege, Belgium

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