Number of electrons treated by a given Pseudopotential

[Monu Joy]

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!

-Monu

[Krack Matthias (PSI)]

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

 

HTH

 

Matthias

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[Monu Joy]

Thanks, Matthias for the detailed answer...

-Monu

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