Dear Gabriele, The attachment is the charge density given by pp.x. Left pic is no doping and the right pic is N doped. These pictures present differently, so I think the charge density shouldn't be zero.
2012/9/19 Gabriele Sclauzero <gabriele.sclauzero at epfl.ch> > > 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 > > -- ---- Yue-Wen Fang -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120919/c7771737/attachment-0001.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: no doping and doping charge density.jpg Type: image/jpeg Size: 25387 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120919/c7771737/attachment-0001.jpg
