[Pw_forum] post processing with occupations defined from input

[beaudet at illinois.edu]

pwscf users,

I'm usinge QE 4.0. I've done scf (pw.x) calculations at on a molecule (25 bohr cube, gamma point only) where I have defined the occupations, i.e. occupations = 'from_input'. I would like to visualize the molecular orbitals. My input file for pp.x is as follows:

&INPUTPP
   prefix        = 'filename',
   outdir        = '.',
   plot_num      = 7,
   kband         = 1,
/
&PLOT
   iflag         = 3,
   output_format = 3,
/

However I get the following error:


     Program POST-PROC v.4.0    starts ...
     Today is 24Oct2008 at 18:52:21 

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from postproc : error #         1
     Post-processing with constrained magnetization is not available yet
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Is there a workaround for this?

Thanks

Todd Beaudet