dear Dev Sharma the xsf file with the DATAGRID field IS NOT the output of pp.x! Rather its name needs to be specified in variable fileout in the &plot namelist of your density.in input Please read the documentation of pp.x code for the meaning of the other variables. HTH
Stefano de Gironcoli - SISSA and DEMOCRITOS 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. > 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 >
