[CPMD-list] NAN of WANNIER CENTERS

[Xiandong Liu]

Dear Axel and CPMD-ers,

I experiment on the example of "Proton Transfer in a Catalytic Triade
Model" in CPMD tutorial.

With the input of "2a-prot-triade-prop", I got a lot of NAN of WANNIER
CENTERS and the error:
UNIV| AND THE FACTORIZATION COULD NOT BE COMPLETED.

I didnot change anything in the input,
The input is the following,
&CPMD
 PROPERTIES

 RESTART WAVEFUNCTION COORDINATES LATEST

 WANNIER REFERENCE
  0.0 0.4 0.0

&END

&PROP
  LOCALIZE
  PROJECT WAVEFUNCTION
  CHARGES
  POPULATION ANALYSIS MULLIKEN DAVIDSON 2-CENTER 3-CENTER
   4
   4
   4
   1
&END
....


Could you give me some suggestions ?


BEST,

Xiandong