diff --git a/source/KKRnano/source/shapefun/Voronoi_mod.F90 b/source/KKRnano/source/shapefun/Voronoi_mod.F90 index 8733571fc95a23c00b631b1c8b61c84b3c22f45d..c41e22e83653a54265618ce3bd3a97c00a133fd0 100644 --- a/source/KKRnano/source/shapefun/Voronoi_mod.F90 +++ b/source/KKRnano/source/shapefun/Voronoi_mod.F90 @@ -576,7 +576,10 @@ module Voronoi_mod #ifndef NDEBUG if (sum(abs(p(1:3))) < 1.d-80) die_here('halfspace: a,b,c too small.') #endif - half_space = (p(0)*(p(1)*v(1) + p(2)*v(2) + p(3)*v(3)) <= p(0)*p(0)) +! half_space = (p(0)*(p(1)*v(1) + p(2)*v(2) + p(3)*v(3)) <= p(0)*p(0)) +! reintroduced tolerance value 1.d-16, seems to be necessary for large-scale +! MnGe B20 system (R.Zeller June 2020) + half_space = (p(0)*(p(1)*v(1) + p(2)*v(2) + p(3)*v(3)) <= p(0)*p(0) +1.d-16) endfunction ! halfspace function normal_plane(v1, tau) result(p)