| Re: ( No.1 )|
- Date: 2006/10/18 11:48
- Name: T.Ozaki
Uhub could be zero if the eigenvalues of the occupation number matrix are 0 or 1.
But the complete zero is unlikely.
Could you check whether the specification of "Definition.of.Atomic.Species" is
consistent with "Hubbard.U.values" or not ?
Or for Hubbard.U.values in your input you seem to forget "<".
Please check it.
| Re: LDA+U energy ( No.2 )|
- Date: 2006/10/18 23:06
- Name: jessK
- Dear Dr. Ozaki,
Yes, you are right - I forgot "<". Now, everything is OK.