[Wien] Why this case.struct doesn't have inversion operation?

Sun Yiyang scip0105 at nus.edu.sg
Wed Sep 15 16:30:20 CEST 2004


Dear WIEN2k users,
 
I'm studying a bcc(110) surface. Below is the case.struct file generated from 'sgroup' and 'symmetry'.
I used 9 atomic layers and put the 5th at the middle of the supercell. So I expect there should be 
an inversion operation in the symmetry group. But it seems 'sgroup' and 'symmetry' didn't find it.


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