[Pw_forum] dist.x giving NaN values for angles

[stefano de gironcoli]

Hi laalitha.liyanage at unt.edu
      please provide your affiliation

      PW/tools/dist.f is a standalone short enough code that you can 
probably figure out what is the problem by yourself.

stefano
!------------------
stefano de Gironcoli  - SISSA and DEMOCRITOS

On 02/20/2014 10:47 PM, Laalitha Liyanage wrote:
> Hi,
>
> I am trying to use dist.x (QE v5.0.2) to find angles of nearest 
> neighbours in a compound.
> But some of these angles are reported as NaN. For example
>
> Fe   2:  neighbors at    1.997   1.997   1.997   1.997 A
>          d(center): 6.044 A  angles  :     NaN    94.5    85.5 85.5    
> 94.5     NaN
>
>
> Is this a problem in the code or something I am doing wrong. I have 
> used the largest distance possible for the cutoff.
> I have attached input files (box, cmd.in) and the output (rdf.dat).
>
>
>
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