[Pw_forum] problem with charge density with xcrysden

[shypirate]

it definitely can not be used as input file for  xcrysden.
try to use the data included in "BLOCK_DATAGRID_3D" section



2009-09-11 



shypirate 



发件人： dev sharma 
发送时间： 2009-09-11  16:53:38 
收件人： PWSCF Forum 
抄送： 
主题： Re: [Pw_forum] problem with charge density with xcrysden 
 
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,
>
>

> ------------------------------------------------------------------------
>
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> Pw_forum at pwscf.org
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--


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| Gabriele Sclauzero, PhD Student                  |
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