Voronoi volume check failing

[kbsezginel]

I am having issues with the voronoi volume check failing. So far I have tried building on a mac as well as a linux machine both from this repo and using the source code from zeoplusplus.org. Here is the output for ./network -ha -vol 1.2 1.2 50000 EDI.cssr :

High accuracy requested (DEF (default) settings). 
Reading input file: EDI.cssr
Radii analysis: the smallest atom r = 1.52 while the largest atoms r = 2.1.
Starting Voronoi decomposition
Box dimensions:
  va=(6.926000 0 0)
  vb=(0.000000 6.926000 0)
  vc=(0.000000 0.000000 6.410000)

Total particles = 265

Internal grid size = (4 4 4)

Using voro++ with radii for particles.
Performing Voronoi decomposition.
Volume check:
  Total domain volume  = 307.484341
  Total Voronoi volume = 307.484341
Voronoi decomposition finished. Rerouting Voronoi network information.
Finished rerouting information.
Finished Voronoi decomposition
Command 0  -ha
Command 1  -vol
Box dimensions:
  va=(6.926000 0 0)
  vb=(0.000000 6.926000 0)
  vc=(0.000000 0.000000 6.410000)

Total particles = 265

Internal grid size = (4 4 4)

Using voro++ with radii for particles.
Performing Voronoi decomposition.
Volume check:
  Total domain volume  = 307.484341
  Total Voronoi volume = 8924.448922
Error: Voronoi volume check failed (2802.408% error, > 0.001% tolerance).
Exiting...
Exiting...
NOTICE: calling abort()

I have tried different structures as well and all seem to be failing at the same step with an unusually large error. Any ideas what might be the issue?

[kjappelbaum]

Hi @kbsezginel,

We currently have no one actively maintaining zeopp (this is the reason no one also saw this issue). Perhaps you can contact Macej directly ([email protected])?

Can you share some example inputs (CIF and CSSR) and I might also give it a try?

All the best,
Kevin