ForwardedMessage.eml Subject: Re: [Wien] Reg: BerryPI calculation From: Oleg Rubel <[email protected]> Date: 10/13/2013 06:14 PM To: [email protected]
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 _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
