[CPMD-list] WANNIER functions

[Oleg Yazyev]

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




-- 
Best regards,
 Oleg


______________________________________________________
Oleg Yazyev
Ecole Polytechnique Fédérale de Lausanne (EPFL)
Institut des Sciences et Ingénierie Chimiques
CH-1015 Lausanne (Switzerland)
Tel.: +41 21 693 9881
E-mail: oleg.yazyev at epfl.ch
WWW: http://icmbcu001.epfl.ch/yazyev/index.html
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