[QE-users] Unable to calculate correct Point group and Character Table

[Paolo Giannozzi]

If you want to be sure to get the correct symmetry, use the space group
number and Wyckoff positions. Otherwise, use a sufficiently large number of
significant digits.

Paolo

On Fri, Aug 23, 2019 at 9:34 PM Ankit Sharma <ankitub31 at gmail.com> wrote:

> Hi,
> While running dft calculations for Gallium oxide, I found that the point
> group calculated for the system is not the same as that calculated using
> the Bilbao Crystallographic Server. I am expecting the point group to be
> D3d(-3m) but the QE output is S6(-3).
> I also tried changing the 'accep' variable in the symm_base.f90 file, but
> I still do not see the correct point group.
> Attached is the cif file and the pwscf input file.
> Thank you for the help.
>
> Ankit Sharma
> University at Buffalo
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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