Hi,
I tried to use GGA+U to examine the influences of U on band structures. I used u and v values according to Solovyev et al. PRB 50, 19861(1994).
LDAU = .TRUE.
LDAUL = 2 -1
LDAUU = 3.0 0
LDAUJ = 0.6 0
Surprising, the density of states getting from the system with and without U look pretty similiar, so is the band gap. This is pretty weired. The calculated total energy is significantly different, however.
I wonder if anybody have the same experience. Thanks for your help.
GGA+U in VASP
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xwsha
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GGA+U in VASP
Last edited by xwsha on Wed Sep 10, 2008 7:50 pm, edited 1 time in total.
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support_vasp
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Re: GGA+U in VASP
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