I could be wrong about this but could you not also use pw_export.x and reconstruct the wave function from the coefficients.
I don't recall the exact equation for the plane wave when weights are included but you can use the output of that program and this to reconstruct it your self http://www.if.pwr.wroc.pl/~scharoch/Abinitio/PlaneWaves.pdf -----Original Message----- From: pw_forum-bounces at pwscf.org [mailto:[email protected]] On Behalf Of Paolo Giannozzi Sent: Monday, March 04, 2013 4:30 AM To: PWSCF Forum Subject: Re: [Pw_forum] wave function in r mesh and cube format On Mon, 2013-03-04 at 12:30 +0330, nazari at iasbs.ac.ir wrote: > How can I get psi(r) in cube format instead of psi(r)^2? you cannot: \psi(r) is in general complex. What you can do, only in the case of Gamma-only calculations, is to use option 'lsign' to save |\psi(r)|^ sign(\psi(r)) P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
