[Pw_forum] Wrong ELF values

[Stefano de Gironcoli]

Dear Claudia,
    I may not remember correctly what the format adopted by pp.x to 
define planes is... but i think it is Cartesian coordinates in unit of 
alat (aka celldm(1)).

    so when you write
     e1(1) =38.218, e1(2)=0.0, e1(3) = 0.0,
     e2(1) =0.0, e2(2)=33.108, e2(3) = 0.0,
this means presumably 38 x 33 UNIT CELLS, sampled with 100x100 points 
(that is about 2-3 points in each unit cell). No surprise the FFT 
interpolation used gets confused.

I think you should use more sensible values for e1(1) and e2(2)... what 
is your value of celldm(1)?

At least this is my guess.

stefano


On 02/14/2011 06:57 PM, Claudia Loyola wrote:
> Well, this is one of the input file:
>
> &inputpp
>   &plot
>      nfile = 1 ,
>      filepp(1) = 'Ba38_33_10.charge' ,
>      weight(1) = 1.0 ,
>      iflag = 2 ,
>      output_format = 3 ,
>      fileout = 'ba.rho38_33_10.xsf' ,
>      x0(1) =0.0, x0(2)=0.0, x0(3) = 10.602,
>      e1(1) =38.218, e1(2)=0.0, e1(3) = 0.0,
>      e2(1) =0.0, e2(2)=33.108, e2(3) = 0.0,
>      nx=100, ny=100
>   /