The powder grid symmetry not only depends on Hamiltonian symmetry, but also on Sys.Potential and possibly on Exp.Ordering. The symmetry selection in chili needs to be reviewed to make sure it doesn't pick a powder grid symmetry that's too high (e.g. D2h instead of C2h or Ci).
The powder grid symmetry not only depends on Hamiltonian symmetry, but also on
Sys.Potentialand possibly onExp.Ordering. The symmetry selection inchilineeds to be reviewed to make sure it doesn't pick a powder grid symmetry that's too high (e.g. D2h instead of C2h or Ci).