[Pw_forum] using pp.x to calculate psi^2

[Hongze Xia]

Dear QE users,

I am new to pp.x. I've got several questions about it. First of all, I am quite interested in extracting those plane wave amplitudes from pwscf calculation. As far as I know, psi can be defined as psi = c(n,k)*exp(-i r*k)  where c(n,k) is not a function of position r. By this definition, psi^2 = c*(n,k)c(n,k) is a real number independent of r. Since we have set up kband and kpoint in the input file, the output of pp.x should be just a number. However it turned out to be a set of data. If I were wrong that c(n,k) does depend on r, is that possible that I could extract a c(n,k) independent of r by my previous definition?

Can anyone tell me what is the unit of psi (or c(n,k)) in QE? Another question is that if I plot a 1D plot of the spherical average of psi^2, does it matter if choosing a different starting point and plotting line? The last question is that where I can find the total number of kband and kpoint? If kpoint is manually set up in pwscf input file instead of using a k mesh-grid, does it have the same sequence as the one in that input file?

Thank you in advance for your kind help.

Best Regards,
Hongze Xia
PhD candidate in Photovoltaics Engineering
University of New South Wales
Sydney 2052 Australia

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