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 > ------------------------------------------------------------------------ > *????* dev sharma > *?????* 2009-09-11 16:53:38 > *????* PWSCF Forum > *???* > *???* 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, > > > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org <mailto: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 <mailto:sclauzer at sissa.it> > | > | phone: +39 040 3787 511 | > | skype: gurlonotturno | > o ------------------------------------------------ o > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > -- > PRASENJIT GHOSH, > POST-DOC, > ROOM NO: 265, MAIN BUILDING, > CM SECTION, ICTP, > STRADA COSTERIA 11, > TRIESTE, 34104, > ITALY > PHONE: +39 040 2240 369 (O) > +39 3807528672 (M) > > > ------------------------------------------------------------------------ > > _______________________________________________ > 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