diff --git a/examples/nb3b/README.nb3b.screened b/examples/nb3b/README.nb3b.screened index c0859c035a..686b329846 100644 --- a/examples/nb3b/README.nb3b.screened +++ b/examples/nb3b/README.nb3b.screened @@ -27,11 +27,11 @@ parameters for Si permutations appear but they are not employed in the current case. # i j k K theta0 rho cutoff -O P P 65.0 109.47 1.0 3.3 -O P Si 120.0 109.47 1.0 0.000 +O P P 32.5 109.47 1.0 3.3 +O P Si 60.0 109.47 1.0 0.000 O P O 0.000 0.000 1.0 0.000 -O Si P 120.0 109.47 1.0 0.000 -O Si Si 25.0 109.47 1.0 3.3 +O Si P 60.0 109.47 1.0 0.000 +O Si Si 12.5 109.47 1.0 3.3 (...) The rho value must be always higher than 0.0. Cutoff and rho are extracted