[Wien] symmetso warns "operation was not found in struct"

Elias Assmann elias.assmann at gmail.com
Mon Sep 30 23:01:25 CEST 2013


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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