[Pw_forum] charge density difference calculation error!

[Yue-Wen Fang]

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*
>
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>
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-- 
----
Yue-Wen Fang
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