[Pw_forum] Atom 01 not found

[Paul M. Grant]

On running pp.x with the namelist below trying to get a "cube gauss file" I
get the error listed below.  No problem with other "output_format"s like 3
and/or 5.

***********************************************************

Program POST-PROC v.4.0    starts ...
     Today is 14Feb2009 at 21:27:11

     Calling punch_plot, plot_num =   0
     Writing data to file  af-CuO.rho_cube_2.rho
     Reading data from file  af-CuO.rho_cube_2.rho

     Writing data to be plotted to file af-CuO.rho_cube_2.dat
Atom O1 not found

*************************************************************

&inputpp
  prefix		= 'af-CuO',
  outdir		=
'/home/pmpgrant/Research_Projects/DFT_Calculations/af_RS_CuO/CuO',
  filplot		= 'af-CuO.rho_cube_2.rho',
  plot_num		= 0,
  spin_component	= 2,
 /
 &plot
  nfile			= 1,
  filepp(1)		= 'af-CuO.rho_cube_2.rho',
  weight(1)		= 1.0,
  iflag			= 3,
  output_format		= 6,
  fileout		= 'af-CuO.rho_cube_2.dat',
 /

Paul M. Grant, PhD
Principal, W2AGZ Technologies
Visiting Scholar, Applied Physics, Stanford (2005-2008)
EPRI Science Fellow (Retired)
IBM Research Staff Member Emeritus
w2agz at pacbell.net
http://www.w2agz.com <http://www.w2agz.com/> 
 
 


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090214/c21d35ce/attachment.html>