Moreover, this is not the way to proceed. The files read in chdens.f90 (filepp(*) in the &plot section) are those listed in the &inputpp section (filplot). They can be produced in the same run of pp.x or in a previous run(s). If you need charge differences you need to run twice pp.x specifying only the &inputpp section, and then once more using only the &plot section.
HTH GS Il giorno 19/set/2012, alle ore 10.37, Gabriele Sclauzero ha scritto: > > It seems to me that you have not completely understood how to use pp.x. > If you take the difference between SRO-up.rho and SROup-doping.rho obtained > with the inputs here below you will get zero, because they will contain the > same charge density. You see why? > > GS > > > Il giorno 19/set/2012, alle ore 10.15, Yue-Wen Fang ha scritto: > >> The input files are listed here. In fact, there is no difference. >> >> 2012/9/19 Yue-Wen Fang <yuewen.fang at gmail.com> >> >> &inputpp >> prefix = 'SRO' >> outdir = './' >> filplot = 'SROcharge' >> plot_num= 0 >> spin_component=1 >> / >> &plot >> nfile = 1 >> filepp(1) = 'SROcharge' >> weight(1) = 1.0 >> iflag = 2 >> output_format = 2 >> fileout = 'SRO-up.rho' >> e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0, >> e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0, >> x0(1) =0.0, x0(2)=0.50, x0(3) = 0.0, >> nx=56, ny=40 >> / >> >> &inputpp >> prefix = 'SRO' >> outdir = './' >> filplot = 'SROcharge' >> plot_num= 0 >> spin_component=1 >> / >> &plot >> nfile = 1 >> filepp(1) = 'SROcharge' >> weight(1) = 1.0 >> iflag = 2 >> output_format = 2 >> fileout = 'SROup-doping.rho' >> e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0, >> e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0, >> x0(1) =0.0, x0(2)=0.50, x0(3) = 0.0, >> nx=56, ny=40 >> / >> >> >> 2012/9/19 Gabriele Sclauzero <gabriele.sclauzero at epfl.ch> >> >> I mean the header (the first 4 lines at least) of the density files that you >> are supplying to pp.x to make the plot ( filepp(1) and filepp(2) ), not the >> xsf files. >> Those lines contain information about the fft grid and are read by pp.x to >> check consistency between the grids in the two files. >> >> GS > > > ? Gabriele Sclauzero, EPFL SB ITP CSEA > PH H2 462, Station 3, CH-1015 Lausanne > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120919/3b588bb5/attachment-0001.htm
