[CPMD-list] NAN of WANNIER CENTERS

[Axel Kohlmeyer]

On Thu, 3 Apr 2008, Xiandong Liu wrote:

XL> Dear Axel and CPMD-ers,
XL> 
XL> I experiment on the example of "Proton Transfer in a Catalytic Triade
XL> Model" in CPMD tutorial.
XL> 
XL> With the input of "2a-prot-triade-prop", I got a lot of NAN of WANNIER
XL> CENTERS and the error:
XL> UNIV| AND THE FACTORIZATION COULD NOT BE COMPLETED.

xiandong,

this is usually the sign of a miscompiled executable
or a broken BLAS/LAPACK library.

please try an executable with optimization turned of
and/or a different compiler and/or switching libraries.

cheers,
   axel.

XL> 
XL> I didnot change anything in the input,
XL> The input is the following,
XL> &CPMD
XL>  PROPERTIES
XL> 
XL>  RESTART WAVEFUNCTION COORDINATES LATEST
XL> 
XL>  WANNIER REFERENCE
XL>   0.0 0.4 0.0
XL> 
XL> &END
XL> 
XL> &PROP
XL>   LOCALIZE
XL>   PROJECT WAVEFUNCTION
XL>   CHARGES
XL>   POPULATION ANALYSIS MULLIKEN DAVIDSON 2-CENTER 3-CENTER
XL>    4
XL>    4
XL>    4
XL>    1
XL> &END
XL> ....
XL> 
XL> 
XL> Could you give me some suggestions ?
XL> 
XL> 
XL> BEST,
XL> 
XL> Xiandong
XL> _______________________________________________
XL> CPMD-list mailing list
XL> CPMD-list at cpmd.org
XL> http://cpmd.org/mailman/listinfo/cpmd-list
XL> 

-- 
=======================================================================
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
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