[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.
But:
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?
Best,
checko
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