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<div class="moz-cite-prefix">Hi <a class="moz-txt-link-abbreviated" href="mailto:laalitha.liyanage@unt.edu">laalitha.liyanage@unt.edu</a><br>
please provide your affiliation<br>
<br>
PW/tools/dist.f is a standalone short enough code that you
can probably figure out what is the problem by yourself. <br>
<br>
stefano<br>
!------------------<br>
stefano de Gironcoli - SISSA and DEMOCRITOS<br>
<br>
On 02/20/2014 10:47 PM, Laalitha Liyanage wrote:<br>
</div>
<blockquote cite="mid:53067802.3050800@unt.edu" type="cite">Hi,
<br>
<br>
I am trying to use dist.x (QE v5.0.2) to find angles of nearest
neighbours in a compound.
<br>
But some of these angles are reported as NaN. For example
<br>
<br>
Fe 2: neighbors at 1.997 1.997 1.997 1.997 A
<br>
d(center): 6.044 A angles : NaN 94.5 85.5
85.5 94.5 NaN
<br>
<br>
<br>
Is this a problem in the code or something I am doing wrong. I
have used the largest distance possible for the cutoff.
<br>
I have attached input files (box, cmd.in) and the output
(rdf.dat).
<br>
<br>
<br>
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<br>
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