[RMCProfile-users] data2config perovskite

Wojciech Slawinski - UKRI STFC wojciech.slawinski at stfc.ac.uk
Mon Jul 16 16:57:18 BST 2018

It seems that data2condif could not recognise correctly the symmetry element list. For me the following definition in cif file works fine


Good luck.
Let me know if you have other problems.
Wojciech Slawinski (STFC,RAL,ISIS)
Wojciech.slawinski at stfc.ac.uk

-----Original Message-----
From: rmcprofile-users [mailto:rmcprofile-users-bounces at shadow.nd.rl.ac.uk] On Behalf Of Frederick Peter Marlton
Sent: 12 July 2018 14:06
To: rmcprofile-users at rmcprofile.org
Subject: [RMCProfile-users] data2config perovskite


I've had some issues recently with using the data2config tool to generate my supercells from a CIF. I've attached the CIF I've been using for BaTiO3, which was downloaded from COD.

If I use data2config to generate my supercell as follows:

data2config -noannotate -rmc6f -order [Ba Ti O] -supercell [12 12 12] -cif BaTiO3_CIF.cif

And then use the unitcell analysis tool to generate the folded unit cell, the resultant structure has the Ti And O atoms in the wrong configuration.

Has anyone else had this issue? And is there something I'm doing wrong?

I'm currently bypassing this issue in my analysis by using a modified version of the SrTiO3 CIF from one of the RMC tutorials.

Fred Marlton
Postdoctoral Fellow

Dept. of Chemistry & iNANO
Aarhus University | Denmark

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