CASTEP clalaution always crashes, when I use rSCAN and bromine (Br atom) is present in the structure.
It crashes during the pseduopotential calculation with following message:
Error: otfg_ps_diag: DSYGV: non positive definite S, change rc for l=0
Current trace stack:
otfg_ps_diag
otfg_pseudo_scf
ion_initialise
castep
Any solution ?