Dear List,
For a rhombohedral structure, I did `initso´ after converging a non-SO
calculation. `symmetso´ complains (in the last section of `outsymmetso´):
WARNING !!!!!!
nsym found by symmetry differs from iord read in struct 12 4
Why does it say that? This would seem normal to be, since it is
`symmetso´s job to reduce the symmetry.
After that:
Symmetry operation 2
0.50000 0.86603 0.00000
0.86603 -0.50000 0.00000
-0.00000 0.00000 -1.00000
0.00000 0.00000 0.00000
-1.0000 -0.0000 -0.0000 0.0000
0.0000 0.0000 -1.0000 0.0000
0.0000 -1.0000 0.0000 0.0000
WARNING !!!!!
this symmetry operation was not found in struct!!
This kind of thing is repeated a couple of times. What does this mean?
The last three lines of numbers specify a symmetry operation which *is*
in fact in the struct file; what are the four lines before that?
I am not very familiar with SO, nor with rhombohedral symmetry
calculations, so I am unsure if it is safe to continue. The new
`struct´ file created looks fine. It has 4 symmetry operations. The
`ksym´ is empty, is that normal?
Wow, that was a lot of questions. Thank you for you patience.
Elias
PS: I am using Wien2k13.
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