[CP2K-user] [CP2K:14658] Number of electrons treated by a given Pseudopotential

[Monu Joy]

Thanks, Matthias for the detailed answer...
-Monu
 

    On Friday, 29 January, 2021, 10:20:52 am GMT-5, Krack Matthias (PSI) <matthi... at psi.ch> wrote:  
 
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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
 
  
 
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!
 
  
 
-Monu
 
  
 
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