[CP2K-user] [CP2K:14657] Number of electrons treated by a given Pseudopotential

Krack Matthias (PSI) matthi... at psi.ch
Fri Jan 29 15:20:27 UTC 2021

Hi Monu

Indeed, the q21 refers to the number of valence electrons and thus there are 67-21=46 core electrons. The first line of the GTH-PP parameter set defines the number of s, p, d, and f valence electrons which are 4, 6, 0, and 11, respectively, for Holmium: [Kr 4d10] 5s2 6s2 5p6 4f11



Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Monu Joy
Gesendet: Freitag, 29. Januar 2021 15:29
An: Cp2k <cp... at googlegroups.com>
Betreff: [CP2K:14657] Number of electrons treated by a given Pseudopotential

Hi there

Is there a way that I can find out how many electrons are treated by a given Pseudopotential for a given atom...? For instance, I used the GTH-PBE-q21 in a calculation for the Ho atom but I was wondering how many electrons of the Ho are treated by this Pseudopotential...? Does this q21 referring something a number of core electrons...?

Thanks in advance!


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