[CP2K:5611] Total number of electrons is not accurate
markus... at gmail.com
markus... at gmail.com
Mon Aug 25 11:59:10 UTC 2014
Hi,
Thank you for you answer.
Regarding to the RUN_TYPE ENERGY and OT i will check that.
I do not use the potential GTH-PBE-q16 because it do not exist for iron
atoms in my cp2k version.
Best regards,
M. Bamler
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