Electron count?

[mdsimula...@gmail.com]

Hello,

I've seen a couple posts, such as this one: https://groups.google.com/u/1/g/cp2k/c/Vr0B84q13lA/m/DjeexaQ_AAAJ

that mentions the electron count...where do I find that information in the output?

Thanks,

Frank

[Thomas Kühne]

Dear Frank, 

grep for "density on regular grids“ in the output. 

Best, 

Thomas Kühne

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==============================

Thomas D. Kühne

Dynamics of Condensed Matter

Chair of Theoretical Chemistry

University of Paderborn

Warburger Str. 100

D-33098 Paderborn

Germany

thomas...@upb.de

+49/(0)5251/60-5726

[mdsimula...@gmail.com]

Thanks Thomas

What does it look like if the electron count is bad?

[Thomas Kühne]

Dear Frank, 

a deviation of 10E-6 or less is generally good enough. 

Best, 

Thomas

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1a566372-f2da-4417-bbae-a0ceafc387ben%40googlegroups.com.