[CPMD-list] WANNIER functions

[Christian Krekeler]

Thanks for the reply. I tried it this way already. If you sum up the 
vectors  of the WFC and the  atomic coordinates with respect to the 
oxygen then you get the dipole moment... The values don't differ that 
much.  The way with the default values delivers 2.79D and the other one 
2.82D. There must be something different I guess...

Oleg Yazyev wrote:

>Dear Christian,
>
>I think your localization parameters are too paranoidal, steepest
>descent with such a small step may be not very efficient.
>
>    WANNIER OPTIMISATION SD
>    WANNIER PARAMETER
>    1.E-04 1.E-10 0.00 1.E06
>
>According to the tutorial of Alex Kohlmeyer it should work fine with default ones and
>Jacobi rotations. Did you try it like this?
>
>http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-vmd/part5.html#chap7_sect2
>
>CK> Hi,
>CK> I try to calculate the Wannier functions for water and with these the
>CK> dipole moment of water. This property is always too big.
>CK> Can someone help me find the mistake?
>
>CK> Regards,
>CK> Christian
>  
>