[CP2K-user] Distinguish of the d and f orbitals in the pdos calculation

jade panda jadepa... at gmail.com
Mon May 24 15:42:53 UTC 2021

Dear CP2K users,

I am just learning CP2K and try to calculate the PDOS of CrI3 using 
CP2K.8.1. In the second line of outfile (*.pdos), the 3d orbitals are 
divided into five (d-2, d-1, d0, d+1 and d+2), which is same to official 
website (https://www.cp2k.org/exercises:2018_uzh_cmest:pdos). I don't know 
which one of them is dxy, dxz, dyz, dx2-y2 or dz2? The same question is for 
f orbits.

I attach the the first few lines of *.pdos file here. Thanks for any 

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