diff --git a/src/write_fragments.f90 b/src/write_fragments.f90 index 140b0da..17d6b35 100644 --- a/src/write_fragments.f90 +++ b/src/write_fragments.f90 @@ -116,7 +116,7 @@ subroutine manage_fragments(nuc, iat, xyz, axyz, mchrg, qat, spin, mass, & fg: if ( nfrag > 1 ) then do i = 1, nfrag - fragip(i,0) = 0.0_wp + fragip(i,1) = 0.0_wp do j = 1, abs(mchrg) ip_diff(i,j) = fragip(i,j) - fragip(i,j-1)