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> 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090911/6ca7ece2/attachment.htm