[Pw_forum] pp.x problem and doubts related to the point keyword

Davide Tiana d.tiana at bath.ac.uk
Thu Apr 12 12:49:08 CEST 2012


I am trying to write a xsf file with the LUMO electron charge density  
using pp.x. I am in doubt with the meaning of kpoint option. Indeed if  
I don't put that keyword (or if I chose gamma point) the program crash.

"
      Calling punch_plot, plot_num =   7

      Plotting k_point =   0  band = 49

   
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from local_dos : error #         1
      wrong kpoint specified
   
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...
"

Everything works fine if I put kpoint=1 or 2
what is the correct meaning of this keyword?
What I think is that, using kpoint=X, the properties is calculated at  
a specific point instead of in all the reciprocal space (i.e. all the  
point used during pw.x calc). Is this correct? if yes, how Can I  
calculate a properties over all the reciprocal space?

Thanks a lot



More information about the Pw_forum mailing list