[Pw_forum] problem

[Mousumi Upadhyay Kahaly]

Dear Sir,


       I am trying to run pp.x ( post-processing after getting .pun,
.wfc,.rho etc etc files from pw.x output at only Gamma-point) to
understand band-by-band anlysis for acetic acid(CH3COOH) molecule,
at Gamma-point only. After pp.x completes the run, taking its
output, I need to run chdens.x
to get proper format(.xsf) for visualization.

        For this purpose of post-processing, my input file for pp.x is,
--------------------------------------------------------------------------

 &INPUTPP
                      prefix = CH3COOH_rel ,
                      outdir =
'/home/mousumi/PWscf_GUI/acetic_acid_comps/tmp/' ,
                     filplot = CH3COOH_pp.dat ,
                    plot_num = 7,
                      kpoint = 2,
                       kband = 1,
                       lsign = .false. ,
 /
--------------------------------------------------------------------------

        Here, plot_num=7 option activates |psi|^2 and gives choice for
analysis at some particular k-point and band.

        But the job stops giving the following error msg in the o/p file:
------------------------------------------------------------------------

     Program POST-PROC v.2.0.4  starts ...
     Today is 26Mar2005 at 22:42: 4

     nbndx  =    20  nbnd   =    12  natomwfc =    20  npwx   =   28526
     nelec  =   24.00 nkb   =    36  ngl    =    1902

     Calling punch_plot, plot_num =   7

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from punch_plot : error #         1
      gamma_only not implemented for this plot
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...

-------------------------------------------------------------------------

      Can you please help me, to understand why this error msg comes? What
I should do now to get rid of this problem?

                                         Best regards,  Mousumi.