[Wien] Reg: BerryPI calculation

[Peter Blaha]

ForwardedMessage.eml
Subject:
Re: [Wien] Reg: BerryPI calculation
From:
Oleg Rubel <orubel at lakeheadu.ca>
Date:
10/13/2013 06:14 PM
To:
wien at zeus.theochem.tuwien.ac.at

If you plan to displace one of the equivalent atoms (MULT > 1), you need 
to split them. This can be done in W2WEB StructGen. The "split" option 
becomes available when you select a lattice type (not a space group).

I enclosed an example of PbTiO3 (perovskite structure), where two oxygen 
atoms are equivalent. After splinting you better to call the new oxygen 
as "O  3" in order to avoid problems.

I hope this will help
Oleg