[CP2K:5624] Total number of electrons is not accurate

markus... at gmail.com markus... at gmail.com
Mon Sep 22 13:07:38 UTC 2014

Hi Ali,

Thank you again for your help.

I have used your suggested potential and the input-file in your attachment.

Now I can say, that the calculation was successful. No error messages or 
warnings occurs.

I still believe, that to use OT is the wrong way, because it can be led to 
wrong results at the end, because OT is not advisable for systems with a 
small band gap like transition metal systems, which I am modelling. (I have 
heard that from other chemist, who use cp2k.) So is there another solution 
without OT?

Can you explain me, what the warning/error (s. above) means or what is 
happend during the calculation?

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