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

[Sun Yiyang]

I'm so sorry I made a mistake when translating the structure file 
from another program to WIEN2k. The case.struct I attached 
to my previous message is completely wrong. Please ignore it.
 
Now I think I've got it corrected using cif2struct, which is 
a convenient tool, but seems not documented.
 
Yiyang
 
-----Original Message----- 
From: Sun Yiyang 
Sent: Wed 9/15/2004 10:30 PM 
To: wien at zeus.theochem.tuwien.ac.at 
Cc: 
Subject: Why this case.struct doesn't have inversion operation?



	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.
	From outputnn, the structure looks correct. How does this happen? Thanks!
	 
	Best regards,
	Yiyang