[CPMD-list] NAN of WANNIER CENTERS

[Axel Kohlmeyer]

>  XL> &PROP
>  XL>   LOCALIZE
>  XL>   PROJECT WAVEFUNCTION

... by the way.

i found out recently, that LOCALIZE and PROJECT WAVEFUNCTION
(and CHARGES implies the projection) are incompatible flags and thus
have to be run seperately. the next release of CPMD will have a check
for that and abort. if you have both flags enabled, the localization will
work correctly, but the projection and population analysis and so on
will be wrong.

ciao,
  axel.


>  XL>   CHARGES
>  XL>   POPULATION ANALYSIS MULLIKEN DAVIDSON 2-CENTER 3-CENTER
>  XL>    4
>  XL>    4
>  XL>    4
>  XL>    1
>  XL> &END



-- 
=======================================================================
Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
 Center for Molecular Modeling -- University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.