I think this question has already been presented here on this forum, but I was not very clear. I'm running VASP calculations involving a mixture of transition metal atoms like Fe, Mn and Co in which there are several unpaired electrons in the d orbitals, but I'm not sure how to check the individual d orbitals (ex: d (xy), d ( z ^ 2), d (xz) etc ...) that are being occupied and what is the orientation of the spin. Any suggestions on how to check this in VASP? or some example that can clarify.
Check the answer on the link: https://www.researchgate.net/post/How_do_you_check_the_occupied_d-orbitals_in_VASP
In addition to the what Van An Dinh suggsted, you can do a spin polarized calculation (ISPIN=2) to get the each of the orbital contributions for each spin as well. Plotting these individual orbital contribution for each spin will give you the idea of the occupied states and you can integrate these plots upto the highest occupied level as well to get he number of electrons present in each orbital for each spin.
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