On Tue, 2015-03-03 at 16:38 +0100, aritz leonardo wrote:into the BOX. > is there an easy way (a postprocessing tool) that fourier transforms > the wavefunction once the calculation has finished and is collected?
there are plenty of routines performing FFTs on wavefunctions: just look for "fwfft" (R=>G) or "invfft" (G=>R) on grid 'Wave'. P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
