The ABINIT Users Mailing List ( CLOSED )

[Xenophon Krokidis <Xenophon.Krokidis@scienomics.com>]

Dear All,

I am attaching here the input and output files of an Abinit calculation 
on the primitive cell of faujasite (space group FD-3, origin 2) with 
Abinit 5.8.4 and 6.0.2. In both cases the space group found is not 
correct. Furthermore, both Abinit versions differ: 5.8.4 finds at least 
a space group with less operations, while 6.0.2 is not able to find a 
space group at all. In the second attachment there is the input for the 
same system, but this time using the conventional cell. Here Abinit 
fails with both versions to generate the full list of atoms.

Best regards,

Xenophon

Attachment: FAU_conventional.zip
Description: Binary data

Attachment: FAU_primitive.zip
Description: Binary data

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