[Pw_forum] charge density difference calculation error!

[Yue-Wen Fang]

&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
>
> Il giorno 18/set/2012, alle ore 17.09, Yue-Wen Fang ha scritto:
>
> Do you mean the output file?
> the header of output file in xsf* with Nitrogen doping*:
>  CRYSTAL
>  PRIMVEC
>     3.905001297    0.000000000    0.000000000
>     0.000000000    3.905001297    0.000000000
>     0.000000000    0.000000000    3.905001297
>  PRIMCOORD
>            5           1
> Sr        0.000000000    0.000000000    0.000000000
> Ru        1.952500649    1.952500649    1.952500649
> O         1.952500649    0.000000000    1.952500649
> O         0.000000000    1.952500649    1.952500649
> O         1.952500649    1.952500649    0.000000000
> ……………………
> ……………………
>
> the header of output file in xsf* without Nitrogen doping*:
>  CRYSTAL
>  PRIMVEC
>     3.905001297    0.000000000    0.000000000
>     0.000000000    3.905001297    0.000000000
>     0.000000000    0.000000000    3.905001297
>  PRIMCOORD
>            5           1
> Sr        0.000000000    0.000000000    0.000000000
> Ru        1.952500649    1.952500649    1.952500649
> O         1.952500649    0.000000000    1.952500649
> O         0.000000000    1.952500649    1.952500649
> O         1.952500649    1.952500649    0.000000000
>
> The two headers are same.
> Wow, it is 23 o'clock here (Shanghai, China), I have to leave laboratory
> building and go to sleep.
> Thank you for your help.
>
> Best wishes!
> Yuewen Fang
>
> 2012/9/18 Gabriele Sclauzero <gabriele.sclauzero at epfl.ch>
>
>> Could you please provide the header of the two density files?
>>
>> Thanks,
>>
>> GS
>>
>>
>> Il giorno 18/set/2012, alle ore 15.32, Yue-Wen Fang ha scritto:
>>
>> The cells are same size and the cutoff is also same. The difference is
>> that in the second cell I used a pseudopotential generated by virtual.x
>> (the pp mix N.*.UPF and O.*.UPF), in the other words, i used the virtual
>> crystal approximation method to simulate the SRO system doped by nitrogen.
>>
>> Best wishes!
>>
>>
>>
>> § Gabriele Sclauzero, EPFL SB ITP CSEA
>> *   PH H2 462, Station 3, CH-1015 Lausanne*
>>
>>
>>
>>
>>
>>
>>
>>
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>>
>>
>
>
> --
> ----
> Yue-Wen Fang
>
>
>
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>
>
> § Gabriele Sclauzero, EPFL SB ITP CSEA
> *   PH H2 462, Station 3, CH-1015 Lausanne*
>
>
>
>
>
>
>
>
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>


-- 
----
Yue-Wen Fang
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