[Pw_forum] problem with charge density with xcrysden
dev sharma
decboy9 at gmail.com
Fri Sep 11 11:27:29 CEST 2009
Dear Sir,
as suggested by Prasenjit Sir, when i removed the lies from
Program POST-PROC v.4.0.2 starts ...
Today is 11Sep2009 at 12:54:29
not upto
Reading data from file yvocharge
but upto
BEGIN_BLOCK_DATAGRID_3D.
and then open with XCrysden, the Data grid option is ok. and i can visualize
iso surface. and one more doubt sir,
the xcrysden terminal on import of .xsf file is showing the mssg .
Number of Atoms: 0
Number of Frames: 0
Estimated number of bonds = 0
sInfo(dim) = 0; periodic(dim) = 0
Is it ok ???
Thanks a lot 2 all of you.
Dev sharma,
On Fri, Sep 11, 2009 at 2:44 PM, Gabriele Sclauzero <sclauzer at sissa.it>wrote:
>
> 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) |
> > | email: sclauzer at sissa.it <mailto:sclauzer at sissa.it>
> > |
> > | phone: +39 040 3787 511 |
> > | skype: gurlonotturno |
> > o ------------------------------------------------ o
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> >
> >
> >
> > --
> > PRASENJIT GHOSH,
> > POST-DOC,
> > ROOM NO: 265, MAIN BUILDING,
> > CM SECTION, ICTP,
> > STRADA COSTERIA 11,
> > TRIESTE, 34104,
> > 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 |
> o ------------------------------------------------ o
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
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