Plane Wave Decomposition of High Energy Orbtial

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tdaworld
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Joined: Mon Dec 16, 2019 2:53 pm

Plane Wave Decomposition of High Energy Orbtial

Post by tdaworld » Wed Jul 29, 2020 2:58 pm

Hi all,

I'm trying to do a plane wave decomposition of a high energy orbital of Mg at T=20eV. My cut-off energy is 150 Ha (pawecutdg = 300 Ha) and 400 bands.

I would like to plot the probability for each plane wave that makes up the orbital's wave function against their energy. I've tried to do this by extracting the "coefficients of the wave function" from the _WFK.nc file for the k-point and band number with the largest eigenvalue, and plotting the square of the coefficients against their index. What I was expecting to see - based on work by S. Zhang et al. (2016)* - is one plane waves dominates. Instead, I see a couple of peaks at distinct indices that have a similar magnitude. I have two questions:

1) Is this the correct approach to doing a plane wave decomposition of an orbital?
2) How do I get the energies associated with each of the plane waves?

Many thanks for your help!

*S. Zhang et al., Phys. Plasmas 23, 042707 (2016)

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