<html><head><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 Paolo,<div><br></div><div>Thanks so much for your kind help. Currently we are looking for the eigenvectors from diagonalizing the Hermitian matrix which gives the electron band structure. It seems to me now tha |psi(r)|^2 does not contain information about individual c(n,k) but only the sum of that. It is also true for the charge density at r.</div><div><br></div><div>Can I ask: is that possible to extract individual c(n,k) out from the calculations or is that possible that I could print the Hermitian matrix which yields the electron band structure?</div><div><br></div><div>Thank you for your time and effort.</div><div><br><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
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<br><div><div>On 03/04/2013, at 11:45 PM, Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">On Wed, 2013-04-03 at 22:32 +1100, Hongze Xia wrote:<br><br><blockquote type="cite">As far as I know, psi can be defined as psi = c(n,k)*exp(-i r*k)<br>where c(n,k) is not a function of position r<br></blockquote><br>No: psi(r) = \sum_k c(n,k)*exp(-i r*k)<br><br><blockquote type="cite">By this definition, psi^2 = c*(n,k)c(n,k) is a real number <br>independent of r. <br></blockquote><br>No: what is calculated is |psi(r)|^2, not what you have written.<br><br><blockquote type="cite">Can anyone tell me what is the unit of psi (or c(n,k)) in QE? <br></blockquote><br>all quantities are in atomic (Rydberg) units unless explicitly<br>specified, so psi(r) is in (bohr radii)^(-3/2)<br><br><blockquote type="cite">Another question is that if I plot a 1D plot of the spherical average<br>of psi^2, does it matter if choosing a different starting point and<br>plotting line?<br></blockquote><br>the starting point matters, the plotting line doesn't<br><br><blockquote type="cite"> The last question is that where I can find the total number of kband<br>and kpoint? <br></blockquote><br>in the output of pw.x<br><br><blockquote type="cite">If kpoint is manually set up in pwscf input file instead of using a k<br>mesh-grid, does it have the same sequence as the one in that input<br>file?<br></blockquote><br>the index "kpoint" refers to the sequence of k-points as it appears in<br>the output<br><br>P.<br>-- <br> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, <br> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br> Phone +39-0432-558216, fax +39-0432-558222 <br><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://pwscf.org/mailman/listinfo/pw_forum<br></blockquote></div><br></div></body></html>