Symmetry in Core-Level Spectroscopy

[ajm143]

No description provided.

[Rebecca-Nicholls]

If you do a core-level spectroscopy calculation using symmetry in the castep calculation, you get the wrong answer. To get the correct answer, turn off symmetry in the castep calculation.

[Rebecca-Nicholls]

Calculations done with castep 20.11
Problem exists in latest version of OptaDOS
Problem also with castep 20.11 and elnes (rather than spectral) calculation
Cu2O.zip

[ajm143]

@ajm143 to make a temporary io_err statement. if you have more than one symmetry element -- stop.

I think adding this to line 104 of core.f90 would do it:

if(num_sym > 1) call io_error('Error: Core loss not currently able to deal with symmetry. Please &
  & re-run CASTEP without symmetry.')

[ajm143]

N.B. The current test-suite has a set of core examples with symmetry enabled -- so if you make this change the test-suite worn't work.

[ajm143]

Commit 581c39c now has this temporary io_err statement and the tests have been updated accordingly