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local axis of PDOS

Posted: Wed Jul 20, 2011 3:53 pm
by corbin
As we know, the d-electron orbitals will split to eg and t2g in a octahedron structure. However, there will be a rotation between the local axis of the octahedron and the globe axis of the supercell in POSCAR in some cases. In my opinion, the DOSCAR will give the projected DOS according to the globe axis, am i right?

I wander how to get the projected DOS according to the local axis. Please give me some suggestions, thank you in advanced!

Best regards,

Re: local axis of PDOS

Posted: Thu Sep 12, 2024 8:35 am
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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