[Pw_forum] charge density difference calculation error!

[Yue-Wen Fang]

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!

2012/9/18 Gabriele Sclauzero <gabriele.sclauzero at epfl.ch>

>
> Il giorno 18/set/2012, alle ore 14.55, Yue-Wen Fang ha scritto:
>
> Dear all,
> It happened a problem to me when calculating the charge density
> difference.
> *My input*:
> &inputpp
> /
> &plot
> nfile = 2
>     filepp(1) = 'SRO-up.rho'   *(SRO-up.rho is a file which records the
> charge density data of this system, it was given at last step)*
>     filepp(2) = 'SROup-doping.rho'
>     weight(1) = 1.0
>     weight(2) = -1.0
>     iflag = 2
>     output_format = 3
>     fileout = 'test_diff.xsf'
> 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
> /
> *The output*:
>      R & G space division:  proc/pool =    4
>      Reading header from file  SRO-up.rho
>      Reading data from file  SRO-up.rho
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from chdens : error #         1
>      *incompatible nr1x or nr2x    (I haven't found what nr1x means)*
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>
> Most probably there is a size mismatch between the two cells, or you used
> a different cutoff for the two calculations. Please check.
>
>
> 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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