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[Bernard Amadon <bernard.amadon@cea.fr>]

Dear Jess,

Could you please send your input file and specify which atomic data you 
have used ?

best regards
Bernard Amadon


Jess Kondor a écrit :
> Dear all,
>
>  I use 5.5.4 version to compute electric polarization using Berry 
> Phase and PAW pseudopotentials. I encountered the following error:
>
> .....
>
>  Computing the polarization (Berry phase) for reciprocal vector:
>   0.10000  0.00000  0.00000 (in reduced coordinates)
>   0.01106  0.00000  0.00389 (in cartesian coordinates - atomic units)
>  Number of strings:   100
>  Number of k points in string:   10
>
>  Computing the ddk (Berry phase) for reciprocal vector:
>   0.10000  0.00000  0.00000 (in reduced coordinates)
>   0.01106  0.00000  0.00389 (in cartesian coordinates - atomic units)
> -P-0000
> -P-0000  berryphase_new : BUG -
> -P-0000   For k-point #    1,
> -P-0000   the determinant of the overlap matrix is found to be 0.
> -P-0000
> -P-0000  leave_new : decision taken to exit ...
> -P-0000  leave_new : synchronization done...
> -P-0000  leave_new : exiting...
>
>  How to solve this problem?
>
>   Best wishes,
>     jess