[Pw_forum] dist.x giving NaN values for angles

[Laalitha Liyanage]

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).

-- 
Laalitha Liyanage
Department of Physics
Central Michigan University

-------------- next part --------------
80 0 0.0 0.0 0.0 0.0 0.0 0.0
CELL_PARAMETERS
-11.4206  11.4206   11.4206
11.4206   -11.4206  11.4206
11.4206   11.4206   -11.4206
ATOMIC_POSITIONS(CRYSTAL)
Fe  0.00000000000000  0.00000000000000  0.00000000000000
Fe  0.00000000000000  0.50000000000000  0.50000000000000
Fe  0.50000000000000  0.00000000000000  0.50000000000000
Fe  0.50000000000000  0.50000000000000  0.00000000000000
Fe  0.50000000000000  0.00000000000000  0.00000000000000
Fe  0.00000000000000  0.00000000000000  0.50000000000000
Fe  0.50000000000000  0.50000000000000  0.50000000000000
Fe  0.00000000000000  0.50000000000000  0.00000000000000
Ge  0.12500000000000  0.75000000000000  0.37500000000000
Ge  0.37500000000000  0.25000000000000  0.12500000000000
Ge  0.25000000000000  0.37500000000000  0.62500000000000
Ge  0.75000000000000  0.12500000000000  0.87500000000000
Ge  0.62500000000000  0.87500000000000  0.25000000000000
Ge  0.87500000000000  0.62500000000000  0.75000000000000
Ge  0.75000000000000  0.62500000000000  0.37500000000000
Ge  0.25000000000000  0.87500000000000  0.12500000000000
Ge  0.87500000000000  0.25000000000000  0.62500000000000
Ge  0.62500000000000  0.75000000000000  0.87500000000000
Ge  0.12500000000000  0.37500000000000  0.25000000000000
Ge  0.37500000000000  0.12500000000000  0.75000000000000
Mn  0.87500000000000  0.75000000000000  0.12500000000000
Mn  0.62500000000000  0.25000000000000  0.37500000000000
Mn  0.25000000000000  0.12500000000000  0.37500000000000
Mn  0.75000000000000  0.37500000000000  0.12500000000000
Mn  0.87500000000000  0.12500000000000  0.25000000000000
Mn  0.62500000000000  0.37500000000000  0.75000000000000
Mn  0.12500000000000  0.25000000000000  0.87500000000000
Mn  0.37500000000000  0.75000000000000  0.62500000000000
Mn  0.75000000000000  0.87500000000000  0.62500000000000
Mn  0.25000000000000  0.62500000000000  0.87500000000000
Mn  0.12500000000000  0.87500000000000  0.75000000000000
Mn  0.37500000000000  0.62500000000000  0.25000000000000
O   0.37692000000000  0.40148000000000  0.08450000000000
O   0.31698000000000  0.79242000000000  0.41550000000000
O   0.12308000000000  0.70758000000000  0.52456000000000
O   0.18302000000000  0.09852000000000  0.97544000000000
O   0.59852000000000  0.97544000000000  0.68302000000000
O   0.20758000000000  0.52456000000000  0.62308000000000
O   0.29242000000000  0.41550000000000  0.81698000000000
O   0.90148000000000  0.08450000000000  0.87692000000000
O   0.02456000000000  0.62308000000000  0.70758000000000
O   0.47544000000000  0.68302000000000  0.09852000000000
O   0.58450000000000  0.87692000000000  0.40148000000000
O   0.91550000000000  0.81698000000000  0.79242000000000
O   0.20758000000000  0.68302000000000  0.08450000000000
O   0.59852000000000  0.62308000000000  0.41550000000000
O   0.90148000000000  0.81698000000000  0.52456000000000
O   0.29242000000000  0.87692000000000  0.97544000000000
O   0.58450000000000  0.70758000000000  0.68302000000000
O   0.91550000000000  0.09852000000000  0.62308000000000
O   0.02456000000000  0.40148000000000  0.81698000000000
O   0.47544000000000  0.79242000000000  0.87692000000000
O   0.18302000000000  0.08450000000000  0.70758000000000
O   0.12308000000000  0.41550000000000  0.09852000000000
O   0.31698000000000  0.52456000000000  0.40148000000000
O   0.37692000000000  0.97544000000000  0.79242000000000
O   0.62308000000000  0.59852000000000  0.91550000000000
O   0.68302000000000  0.20758000000000  0.58450000000000
O   0.87692000000000  0.29242000000000  0.47544000000000
O   0.81698000000000  0.90148000000000  0.02456000000000
O   0.40148000000000  0.02456000000000  0.31698000000000
O   0.79242000000000  0.47544000000000  0.37692000000000
O   0.70758000000000  0.58450000000000  0.18302000000000
O   0.09852000000000  0.91550000000000  0.12308000000000
O   0.97544000000000  0.37692000000000  0.29242000000000
O   0.52456000000000  0.31698000000000  0.90148000000000
O   0.41550000000000  0.12308000000000  0.59852000000000
O   0.08450000000000  0.18302000000000  0.20758000000000
O   0.79242000000000  0.31698000000000  0.91550000000000
O   0.40148000000000  0.37692000000000  0.58450000000000
O   0.09852000000000  0.18302000000000  0.47544000000000
O   0.70758000000000  0.12308000000000  0.02456000000000
O   0.41550000000000  0.29242000000000  0.31698000000000
O   0.08450000000000  0.90148000000000  0.37692000000000
O   0.97544000000000  0.59852000000000  0.18302000000000
O   0.52456000000000  0.20758000000000  0.12308000000000
O   0.81698000000000  0.91550000000000  0.29242000000000
O   0.87692000000000  0.58450000000000  0.90148000000000
O   0.68302000000000  0.47544000000000  0.59852000000000
O   0.62308000000000  0.02456000000000  0.20758000000000
-------------- next part --------------
box
rdf.dat
1 4
0.5 8.000000
2 4
0.5 7.000000
3 4
0.5 7.000000
EOT
4
-------------- next part --------------
A non-text attachment was scrubbed...
Name: rdf.dat
Type: application/x-ns-proxy-autoconfig
Size: 134139 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140220/0496032b/attachment.bin>