[Pw_forum] charge density difference calculation error!

[Gabriele Sclauzero]

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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