diff --git a/src/dft_utils_func/routines_exc_sr_lda.irp.f b/src/dft_utils_func/routines_exc_sr_lda.irp.f index ea1dcd69..129185ed 100644 --- a/src/dft_utils_func/routines_exc_sr_lda.irp.f +++ b/src/dft_utils_func/routines_exc_sr_lda.irp.f @@ -254,7 +254,11 @@ end double precision derf eta=19.0d0 - fak=2.540118935556d0*dexp(-eta*a*a) + if(dabs(eta*a*a).lt.50.d0)then + fak=2.540118935556d0*dexp(-eta*a*a) + else + fak=0.d0 + endif if(a .lt. 0.075d0) then ! expansion for small mu to avoid numerical problems