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
aGa2O3_conventional.scf.in
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alpha_ga2o3_conventional_cif.cif
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