[CP2K-user] [CP2K:19219] “Number of electrons wrong” when computing cube files with PAO-ML

[Iryna]

Hello everyone,

I want to use the PAO-ML method, available within LS_SCF, to compute Raman 
spectra of water. For this, a trajectory is obtained from a production run 
with PAO-ML. Using every 8th step of this trajectory, 4 cube files are 
computed: field-free as well as with an external *E*-field in either *x*, 
*y* or *z* direction. 

The production run has ended without any issues. However, each cube 
calculation resulted in the following error (at step 7209 in the field-free 
case and 7137 for the *x* direction):

[image: error.png]

Maybe someone encountered a similar error and knows how to fix it? 

I would appreciate any help!

Best regards,

Iryna

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