[CP2K-user] [CP2K:15451] Distinguish of the d and f orbitals in the pdos calculation

Krack Matthias (PSI) matthi... at psi.ch
Mon May 24 17:01:31 UTC 2021


You may find the information about the assignment of orbital labels in textbooks or check Wikipedia:


Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von jade panda
Gesendet: Montag, 24. Mai 2021 17:38
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:15451] Distinguish of the d and f orbitals in the pdos calculation

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 suggestions!

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