Quoting Tone Kokalj <tone.kokalj at ijs.si>: > > On Thu, 2007-11-29 at 19:01 +0100, glevita at units.it wrote: > >> Second: being unable to extract easily manageable numerical values out >> of the XSF file obtained for some |Psi^2|, I decided to create a >> series of one dimensional plots, related to vectors parallel to the >> molecular axis, out of which I'll extract some preliminary info. To >> test this tool, I tried to plot the charge density (as a test) on a >> certain direction. This was my input file: >> >> &inputpp >> prefix = 'PVBA' >> outdir = './' >> filplot = 'projlin' >> plot_num= 0 >> / >> &plot >> nfile = 1 >> filepp(1) = 'projlin' >> weight(1) = 1.0 >> iflag = 1 >> output_format = 3 >> fileout = 'projlin.ldos.xsf' >> e1(1)= 0.0, e1(2)= 0.0, e1(3)= 1.0, >> x0(1)= 0.0, x0(2)= 0.1, x0(3)= 0.0, >> nx= 100 >> / >> >> There must be something wrong with that, as the file 'projlin' is >> correctly generated, but the related XSF file is not. > > There is no 1D XSF file (it can be only 2D or 3D) ! > > As for the CVS version of espresso (that I am using), your input would > result in > kind of gnuplot data file, i.e., x & f(x) columns that is written to > projlin.ldos.xsf. > > Plese change to, for example, output_format=0 for 1D plot (this will > produce output suitable for gnuplot). > > Regards, Tone > -- > J. Stefan Institute, Ljubljana, Slovenia > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
Dear Tone, I understand your point. Still, I cannot overcome the problem. In the INPUT_PP example it is reported that the output_format selection is ignored when 1D plots are chosen. (moreover, the output_format= 3 option is reported to be suited also to 1D Xcrysden). In fact, I failed both when output_format was 0 and 3, and when iflag was either 0 or 1. No plot files were generated, even if the first PP output file was OK. I used both a 3.2.2 version of Espresso and a 3.0 one. Any suggestion welcome! Giacomo ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.
