Dear Members,
Would be thankful if somebody can have a look on the problem. I want to apply U = 2 eV only on p-orbital of a particular atom. Kindly have a look whether I have incorporated my need in the input file as below or suggest correction.
lda_plus_u = .true.
Hubbard_U(2) = 2.0d0
lda_plus_u_kind=1
Hubbard_J(1,2) = 0
--
Would be thankful if somebody can have a look on the problem. I want to apply U = 2 eV only on p-orbital of a particular atom. Kindly have a look whether I have incorporated my need in the input file as below or suggest correction.
lda_plus_u = .true.
Hubbard_U(2) = 2.0d0
lda_plus_u_kind=1
Hubbard_J(1,2) = 0
--
Best Wishes
Masood Yousaf
UNIST, Korea
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