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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120919/eaf223c4/attachment.htm
