[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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| 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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