[QE-users] Crystallographic group determination

[José C. Conesa]

Hi,

The primitive cell has always the same symmetry as the conventional one. 
You may specify all the atoms in the primitive cell, and give all cell 
dimensions and angles, as if the cell were of P1 symmetry; but the 
program will cleverly find out the correct space group.

JC Conesa

El 31/03/2019 a las 18:55, Ankit Sharma escribió:
> Hi,
> I am working with Gallium Oxide which has a 20 atom conventional cell 
> with the space group of *C2/m *and a 10 atom primitive cell with space 
> group of *P1 *(materials project): 
> https://materialsproject.org/materials/mp-886/#.
>
> When I run scf calculations on conventional cell the output clearly 
> states as *C2/m *symmetry, but for the primitive cell too, the output 
> is again *C2/m*.
> I am unable to figure out the reason for it. Am I missing something? 
> Any help in this regard will be greatly appreciated. Attached is the 
> cif file from the materials project for reference for both the 
> conventional and the primitive unit cells and the input and output 
> files for the fake run to determine the symmetry.
>
> Thank You,
> Ankit Sharma
> University at Buffalo
>
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-- 
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766



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