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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.
e
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