On Wed, 2013-04-03 at 22:32 +1100, Hongze Xia wrote: > 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
No: psi(r) = \sum_k c(n,k)*exp(-i r*k) > By this definition, psi^2 = c*(n,k)c(n,k) is a real number > independent of r. No: what is calculated is |psi(r)|^2, not what you have written. > Can anyone tell me what is the unit of psi (or c(n,k)) in QE? all quantities are in atomic (Rydberg) units unless explicitly specified, so psi(r) is in (bohr radii)^(-3/2) > 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 starting point matters, the plotting line doesn't > The last question is that where I can find the total number of kband > and kpoint? in the output of pw.x > 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? the index "kpoint" refers to the sequence of k-points as it appears in the output P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
