[RMCProfile-users] data2config generating extra atoms

[Playford, Helen (STFC,RAL,ISIS)]

Hi all,

Just wanted to flag this up in case other people have experienced it - I know that someone reported this back in August 2020 but I'm not sure if it was resolved.

Using  a standard .cif file (S.G. P1) and running through data2config (version 5.5 downloaded from SourceForge today) produces extra atoms. In this specific case, the only symmetry operator is of course (x, y, z), but the program also generates sites at (z, z, z) for each unique value of z. This is true even if I am only generating a single cell and no matter what output I choose.

Looking at the diag file it seems to happen pretty much as soon as the program has read in the structure:

Output from generate_structure
==============================

Number of atoms = 18
+x,+y,+z
     0/1+x    0/1+y    0/1+z
_cell_length_a8.50356
     0/1+z    0/1+z    0/1+z
_cell_length_b4.90953
     0/1+z    0/1+z    0/1+z
_cell_length_c5.40115
     0/1+z    0/1+z    0/1+z
_cell_angle_alpha90
     0/1+z    0/1+z    0/1+z
_cell_angle_beta90
     0/1+z    0/1+z    0/1+z
_cell_angle_gamma90
     0/1+z    0/1+z    0/1+z
_cell_volume225.49
     0/1+z    0/1+z    0/1+z
  Number of sites:           27

Matt, Yuanpeng - any thoughts? I still can't access the code repo, otherwise I'd have a dig myself.

Best wishes,
Helen
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