[CP2K-user] An incorrect number of electrons suddenly appears when the solvation structure is used to correct the system energy

[Sun Peng]

For a slab-absorbed system including 350 atoms, after structure 
optimization, to utilize the implicit solvation model (wate) for energy 
correction,  there is a steady wave convergence in the first 100 steps, but 
suddenly the energy began to deviate from the convergence at around 104 
steps, and at the step of 107, there appeared a warning: the total number 
of electrons is not correct , energy convergence is completely away from 
normal value (as shown in the illustration).I have four similar structures, 
two of them have this, two of them can normally get convergence 
finally. Anybody knows what is the problem inside these results?
100th step
[image: 100th step.png]
106th step
[image: 106th step.png]
107th step
[image: 107th step.png]

Besides, there is a error information:
LAPACK routine dSTEDC failed, INFO = 23, TRYING DSTEQR!
[image: error.png]
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