diff --git a/examples/comb/in.comb.HfO2 b/examples/comb/in.comb.HfO2 index 2f1c805c90..950e94cd8f 100644 --- a/examples/comb/in.comb.HfO2 +++ b/examples/comb/in.comb.HfO2 @@ -35,7 +35,11 @@ run 5 unfix 1 fix 1 all box/relax aniso 0.0 vmax 0.0002 -minimize 1.0e-12 1.0e-18 1000 10000 + +# should minimize to higher tolerance in practice + +#minimize 1.0e-12 1.0e-18 1000 10000 +minimize 1.0e-4 1.0e-6 1000 10000 min_modify dmax 0.005 line quadratic #dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz