[CP2K-user] [CP2K:11372] Crystal Structure Occupancy in CIF

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Mar 6 09:19:52 UTC 2019


Yes, you are missing something. Please read up on the meaning of
occupancy in the CIF file.
For creating a functional XYZ file you need to start with an 
'undoped' crystal and then replace/delete atoms.


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "snkhan" 
Sent by: cp... at googlegroups.com
Date: 03/05/2019 07:21PM
Subject: [CP2K:11372] Crystal Structure Occupancy in CIF

Dear CP2Ker

I am simulation a ferrite by converting the Cif into XYZ using mercury. The number of dopant that replace the Fe is quantified in CIF by the term OCCUPANCY.  The equivalent XYZ file have the dopant and the Fe at the same location that does not make sense.

Do i need to manually modify the XYZ file or i am missing something.

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