Since the Kohn-Sham wavefunctions are, in general (at non-zero *k*), complex, they must be described by two magnitudes. Judging by the names of your files, denchar outputs them in two representations:
WF = REAL + *i**IMAG and WF = MOD*exp(*i**PHASE) so that you can choose whichever one is appropriate for your needs. On Tue, Jul 6, 2010 at 1:38 PM, Guangping Zhang <[email protected]> wrote: > Dear siesta users: > When I use DenChar to generate Gaussian-98 cube,there come four files for > each wavefunction not one file as say in denchar manual. > WF#.IMAG.cube > WF#.MOD.cube > WF#.PHASE.cube > WF#.REAL.cube > Can anyone tell me what is for each file? > Thanks in advance ! > 2010-07-06 > ------------------------------ > Guangping Zhang >
