[CP2K-user] Failure in diagonalizing matrix during BSSE calculation

[Jonathan Campeggio]

Dear cp2k developpers,
 I am doing a scan over the distance between a Pd surface and a water 
molecule to perform a BSSE calculation.
I have created a series of points with a script and all perfectly run, but 
two points, like the one contained in allegated file, the diagonalization 
fail. I am quite sure about the pbc conditions and the coordinates, so I 
can not understand where is the problem.
Thank you a lot and have a nice sunday.
Jonathan
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