On 27/09/17 19:33, Jacopo Simoni wrote: > Ok many thanks for the reply, and sorry for the delay. > 2- So you are saying that the wave functions I get are the coefficients > u_nk(r) in Psi_nk(r) = u_nk(r) e^ikr . These cannot be used to > reconstruct the density in real space because they are on the smooth > grid . This smooth grid is always given by the expression > r_ijk(:) = (i-1)/nr1x * a_1(:) + (j-1)/nr2x * a_2(:) + (k-1)/nr3x * a_3(:) ?
There are several grid, dfftp is the charge density grid (ecutrho) dffts is the smooth grid (4*ecutwfc). There is no specific grid for the wavefunctions, as they are always put on the smooth grid (in g-space) before being fourier transformed. Also keep in mind that when things are in G-space, their plane-waves could be in order of the Fourier transform grid, or in order of increasing |G|. There are two integer arrays, nl and nls from modules gvect and gvecs that map between these two representations > This function u_nk(r) does not seem to be normalized, what is the > normalization factor ? are these the same wave functions used in the > routine hpsi to compute the product with the local part of the potential ? As far as I know they are normalized, did you include the volume element? Volume/nnr > > I am sorry for all these questions, but before using this object I want > to be sure what it is exactly. So I really appreciate your effort in > answering these question. No problem, but you may want to tell us what you are trying to do, because there is a good chance that is has been done already. cheers -- Lorenzo Paulatto - Paris _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
