Page 1 of 1

Can symmetry be considered in BSE?

Posted: Thu Sep 03, 2020 8:57 am
by shan dong
Dear all,

The addition of symmetry in the calculation of GW and BSE has a great influence on the number of effective K points, which has a great influence on the amount of calculation. In the calculation of BSE and GW, does symmetry have an effect on the correctness of the result?
Many thanks~!

Re: Can symmetry be considered in BSE?

Posted: Thu Sep 03, 2020 9:10 am
by Daniele Varsano
Dear Shan Dong,
the symmetries are exported from the ground state calculation, in case they are recognised you will need the k points in the irreducible Brillouin zone, otherwise the entire BZ is sampled. The correctness it is not affected, but in case the symmetries are not recognised the calculations are heavier as you already argued.

Best,
Daniele