<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear QE users,<div><br></div><div style="text-align: justify; ">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?</div><div><br></div><div style="text-align: justify; ">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?</div><div><br></div><div>Thank you in advance for your kind help.</div><div><br></div><div>
Best Regards,<br><i><u>Hongze Xia</u></i><br>PhD candidate in Photovoltaics Engineering<br>University of New South Wales<br>Sydney 2052 Australia
</div>
<br></body></html>