[QE-users] Using symmetry in input structure description

[Lorenzo Paulatto]

> So generally the usage of input files generated by Material Cloud and BURAI GUI should be avoided,
>
> because they do not give the correct atom number and Bravais lattice and leed to longer computation times (not significant in my case, critical for more complex calculations).
>
> The reason is sub optimal transfer from CIF files to the QE input not utilizing the information

I guess, they must have an option somewhere to generate the primitive 
cell instead of the conventional cubic cell, if this is the problem. To 
convert cif files, I normally use the cif2cell code (Phys. Commun. 182, 
1183 (2011)) which by default generates the smaller possible cell.

cheers


>
> about lattice centration ...
>
>
> Michal
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