[Pw_forum] problem with charge density with xcrysden

[Prasenjit Ghosh]

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

2009/9/11 shypirate <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>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
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
>
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>


-- 
PRASENJIT GHOSH,
POST-DOC,
ROOM NO: 265, MAIN BUILDING,
CM SECTION, ICTP,
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