[Wien] 'x symmetry' issue

[Stefaan Cottenier]

(I'm re-sending this message, as the attached struct file in my previous post was too large. Now it's gzipped and smaller)


Dear WIEN2k developers,

I ran into an issue that is probably a communication problem between sgroup and symmetry. The attached struct file is a large supercell (Ag substitutional impurity in hcp-Zn), that has been created by sgroup as space group P-6 with 102 inequivalent positions.

When running 'x symmetry' in a folder that contains only this struct file, it fails for the 18th inequivalent position (Zn17):

ATOM  18: X=0.33333333 Y=0.66666666 Z=0.10000000
          MULT= 2          ISPLIT= 8
      18: X=0.33333333 Y=0.66666666 Z=0.90000000
Zn17       NPT=  781  R0=0.00005000 RMT=    2.3700   Z: 30.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000

The last lines of case.outputs read:

 ATOM:          18
Zn17       operation #  1     1
Zn17       operation # 22     3 || -z
  pointgroup is 2 (neg. iatnr!!)
  axes should be: 2 || z

Both case.struct_st and case.in2_sy (that are produced by 'x symmetry') are truncated after the 17th inequivalent position. The screen output is:

 SPACE GROUP DOES NOT CONTAIN INVERSION
2 missing
0.010u 0.003s 0:00.01 100.0%    0+0k 0+0io 0pf+0w

It looks like symmetry finds a point group "2", and does not recognize that one.

Not sure whether the problem is in sgroup, in symmetry, or in the way how they communicate to each other.

This was done with version 24.1. Any suggestion how to fix this?

Best regards,
Stefaan
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