[CP2K:5611] Total number of electrons is not accurate

markus... at gmail.com markus... at gmail.com
Mon Aug 25 13:59:10 CEST 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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