[Pw_forum] charge density difference calculation error!

[Gabriele Sclauzero]

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
> 
> 
> 
> 
> 
> 
> 
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







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