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

[Weiguang Chen]

Hi,
Thank you for your fast reply.
I am a newbie about pwscf and i want to know what parameter should
been modified. Could you tell me more detail why this problem happen?

Thanks

ChenWeiguang

On Thu, Jan 22, 2009 at 12:25 AM, Axel Kohlmeyer
<akohlmey at cmm.chem.upenn.edu> wrote:
> 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>
>
> --
> =======================================================================
> Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
>   Center for Molecular Modeling   --   University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.
>



-- 
Best Wishes
ChenWeiguang

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#
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