non-zero Hirschfeld total charge

[Katarina S.]

Dear CP2K community,

I was running cell optimization of a MOF system (ZIF-8). To my surprise at the end of optimization, I got total Hirshfeld charge around 1.5 while Mulliken is 0. The structure with which I am working should be neutral, thus Mulliken seems OK. Is there any explanation while Hirschfeld is not 0?

Attached are my input files as well as the output.

Thank you!

Kind regards,

Katarina

[Krack Matthias (PSI)]

Hi Katarina

 

The accuracy of the electron count in your calculation is quite poor (only 2E-5) which is most likely caused by the too large EPS_DEFAULT value of only 1.0E-7. This affects the population analyses afterwards. Try a tighter EPS_DEFAULT value like 1.0E-12 and check if the “Total charge density on r-space grids:” at the end of your SCF is at least accurate to 1.0E-7 or less.

 

HTH

 

Matthias

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[Katarina S.]

Dear Matthias,

thank you for the advice, it solved the problem!

Kind regards,

Katarina

Dátum: piatok 16. októbra 2020, čas: 11:59:34 UTC+2, odosielateľ: Matthias Krack