[Pw_forum] charge density difference calculation error!

[Gabriele Sclauzero]

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







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