<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div>Hi,</div><div>Is it possible to obtain the converged wave functions at the end of the SCF calculation?</div><div>I've seen some precedent post to the forum where the pp.x postprocessing was suggested, but I wasn't able to find what I serched for.</div><div>I need the one electron wave functions for each k point of the BZ sampling used in the calculation. What I need to do is to calculate some matrix element of one- and two-electrons operators; in fact I have to do some integrals so what I need are the basis functions (the plane waves or the corresponding K) and the expansion coefficients. </div><div>I suppose that they are stored somewhere, I think the prefix.wfc1 file but I wasn't able to find a file convereter in the post processing folder. </div><div>Thank you in advance.</div><div>Best
Regards,</div><div>Michele</div><div> </div><div>Michele Pisarra, PhD Student,</div><div>Dipartimento di Fisica, Università della Calabria</div><div>Via P. Bucci, Cubo 31 C VI piano, 87036, Rende (CS), Italy</div></div></body></html>