diff --git a/trex.org b/trex.org index f44b008..1841692 100644 --- a/trex.org +++ b/trex.org @@ -197,7 +197,7 @@ H-ccECP GEN 0 1 num = 8 # lmax+1 per atom -max_ang_mom_plus_1 = [ 2, 2 ] +max_ang_mom_plus_1 = [ 1, 1 ] # number of core electrons to remove per atom zcore = [ 0, 0 ]