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Be careful for U values Date: 2008/11/08 10:25 Name: JH Parq For Hubbard U values, openmx ignores preceding words. EXAMPLES: If one uses 1s1p1d basis, <Hubbard.U.values Species 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 4.0 Hubbard.U.values> U_1d = 0 in this case. If one uses 2s2p1d basis, <Hubbard.U.values Species 1s 0.0 1p 0.0 1d 4.0 2s 0.0 2p 0.0 Hubbard.U.values> U_1p = 4 and U_1d = 0 in this case.

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