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
