VASP Band Structure Projection onto Specific Atomic Orbitals

[vyurkiv]

Hello,
I performed VASP calculations of a band structure. Everything looks good to me. I want to use QuantumATK to project that band structure onto specific atomic orbitals. How can I do it? I can see all spin up and spin down, but can I view specific orbitals. I want to see if p orbitals are above or below other orbitals.

Thanks,
Vitaliy

[Habib]

Hi There,

I guess yes, use fat band structure simulations. Watch this very useful short video
 https://www.google.com/search?client=opera&q=fat+band+structure+quantumatk&sourceid=opera&ie=UTF-8&oe=UTF-8#fpstate=ive&vld=cid:92ce9bad,vid:CEVBYtZkbbM,st:0

Kind Regards
Habib

[Anders Blom]

You can also use ProjectedDensityOfStates (https://docs.quantumatk.com/manual/Types/ProjectedDensityOfStates/ProjectedDensityOfStates.html) for this, but in both cases we are referring to running a QuantumATK calculation. Planewave DFT like VASP can't make projections on angular momenta as easily as we do in LCAO-DFT, but you can ask for projections in DOSCAR in VASP, and it will show up in the analyzer in NanoLab.