[Pw_forum] problem with charge density with xcrysden

Gabriele Sclauzero sclauzer at sissa.it
Fri Sep 11 11:14:25 CEST 2009


Prasenjit Ghosh wrote:
> You remove the following lines & try seeing it in xcrysden:
> 
> 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

I think these lines are not the problem. In my version of Xcrysden (1.5.17) I could read 
successfully an XSF file including the pp.x information shown here above.
I could also visualize the 3D data contained in a file produced with the same options of Dev,
 >          >  &plot
 >          >   nfile = 1
 >          >  filepp(1) = 'yvocharge'
 >          >   weight(1) = 1.0
 >          >    iflag = 3
 >          >   output_format = 5,
 >          >  /

so I think he has a problem with his installation of pw.x or xcrysden.

GS


> 
> 2009/9/11 shypirate <shypirate at gmail.com <mailto:shypirate at gmail.com>>
> 
>     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 <mailto: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>
>         <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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>         --
> 
> 
>         o ------------------------------------------------ o
>         | Gabriele Sclauzero, PhD Student                  |
>         | c/o:   SISSA & CNR-INFM Democritos,              |
>         |        via Beirut 2-4, 34014 Trieste (Italy)     |
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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                             |
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