[Pw_forum] error got by using program pp.x to deal with the input file

[Axel Kohlmeyer]

On Thu, 22 Jan 2009, Weiguang Chen wrote:

WC> Hi,
WC> I used the postproceeding program pp.x to deal with the input file as
WC> follows, but get the error result:

...and what is your problem with that? do you disagree 
with why it refuses to run? and if yes, please explain?

the code already tells you what it thinks is wrong.

cheers,
   axel.

WC> pp.out:
WC> 
WC>      Program POST-PROC v.4.0.4  starts ...
WC>      Today is 22Jan2009 at 13:58:56
WC> 
WC>      negative rho (up, down):  0.313E-03 0.353E-03
WC> 
WC>      Calling punch_plot, plot_num =  10
WC> 
WC>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
WC>      from local_dos : error #         1
WC>      gaussian broadening needed
WC>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
WC> 
WC>      stopping ...
WC> 
WC> 
WC> and the pp.in:
WC> 
WC> pp.in:
WC> 
WC> &inputpp
WC>                    prefix = "E",
WC>                    outdir = '/home/name/E/tmp' ,
WC>                    filplot = 'spinup-fermi'
WC>                    plot_num = 10
WC>                    emin =-0.5
WC>                    emax = 0.5
WC>                    spin_component = 1
WC> /
WC> &plot
WC>   nfile = 1
WC>   filepp(1) = 'spinup-fermi'
WC>   weight(1) = 10.0
WC>   iflag = 3
WC>   output_format = 5
WC>   fileout = 'fermi.rho.xsf'
WC>   e1(1) =5.0, e1(2)=0.0, e1(3) = 0.0,
WC>   e2(1) =0.0, e2(2)=5.0, e2(3) = 0.0,
WC>   e3(1) =0.0, e3(2)=0.0, e3(3) = 5.0,
WC>   nx=50, ny=50, nz=50
WC> /
WC> 
WC> Thanks
WC> And Happy Spring Festival (Chinese New Year, i.e. Cow Year for this year)
WC> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
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