[Pw_forum] problem with charge density with xcrysden

[dev sharma]

Dear sir, my.xsf file is below

Program POST-PROC v.4.0.2  starts ...
     Today is 11Sep2009 at 12:54:29

     Check: negative/imaginary core charge=   -0.000009    0.000000

     negative rho (up, down):  0.188E+00 0.000E+00

     Calling punch_plot, plot_num =   0
     Writing data to file  yvocharge
     Reading data from file  yvocharge
 CRYSTAL
 PRIMVEC
    7.118300514    0.000000000    0.000000000
    0.000000000    7.118300514    0.000000000
    0.000000000    0.000000000    6.289300454
 PRIMCOORD
          24           1
Y         0.000000000    5.338725356    0.786162553
/
/
O         1.311190868    5.338725356    2.835216639
BEGIN_BLOCK_DATAGRID_3D
3D_PWSCF
DATAGRID_3D_UNKNOWN
          61          61          49
  0.000000  0.000000  0.000000
  7.118301  0.000000  0.000000
  0.000000  7.118301  0.000000
  0.000000  0.000000  6.289300
  0.19131E-01  0.18756E-01  0.17478E-01  0.15613E-01  0.13484E-01
0.11234E-01
/
/
 0.93736E-02  0.11234E-01  0.13484E-01  0.15613E-01  0.17478E-01
0.18756E-01
  0.19131E-01
END_DATAGRID_3D
END_BLOCK_DATAGRID_3D
     Plot Type: 3D                     Output format: XCrySDen

thanks.

On Fri, Sep 11, 2009 at 2:14 PM, Gabriele Sclauzero <sclauzer at sissa.it>wrote:

> Dear Dev,
>
> dev sharma wrote:
> > hi 2 all,
> >  I am trying to plot the charge density with the XCrysden, but when i am
> > opening's XSF(file--> open structure--> open XSF(xcryden structure
> > file)) file , generated by my calculations, it is showing the structure
> > of my system. And i am not getting the   option tools--> DATA GRID as
> > ready. Please help or advice ?? Thankful to all of you. What i did is
> > listed below.
>
> Have you had a look inside your .xsf file? How does it look? Does it
> actually contain the
> DATAGRID block? Is it complete? Please supply more information!
>
> Regards,
>
> GS
>
>
> > I run my input file with command
> > /home/physics/espresso-4.0.2/bin/pp.x  <density.inp> density.xsf
> > and inputs of density.in <http://density.in> are
> >  &inputpp
> >   prefix  = 'yvo'
> >  outdir  = '/home/physics/work/yvo/temp/',
> > filplot = 'yvocharge'
> >   plot_num= 0
> >  /
> >  &plot
> >   nfile = 1
> >  filepp(1) = 'yvocharge'
> >   weight(1) = 1.0
> >    iflag = 3
> >   output_format = 5,
> >  /
> >
> > with regards,
> > Dev Sharma,
> > University of Delhi,
> >
> >
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
> --
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
> |        via Beirut 2-4, 34014 Trieste (Italy)     |
> | email: sclauzer at sissa.it                         |
> | phone: +39 040 3787 511                          |
> | skype: gurlonotturno                             |
> o ------------------------------------------------ o
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