[CP2K-user] Atomic Coordinates

ahadal... at gmail.com ahadal... at gmail.com
Fri Mar 1 04:13:07 UTC 2019

Dear cp2k users,

I am working on copper ferrrite to calculate various things by using cp2k. 
The issue is that I am getting different atomic coordinates in different 
software like Vesta, Avogadro, Mercury and many more by using same cif file 
(attached). Can any one tell me which one is better for atomic coordinates. 
Or i am doing something wrong.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190228/d2d41e99/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CuFe2O4_tetra.cif
Type: chemical/x-cif
Size: 1716 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190228/d2d41e99/attachment.cif>

More information about the CP2K-user mailing list