From 9e53671252be9dd72bef351f6f3d294a7cf70105 Mon Sep 17 00:00:00 2001 From: q-posev Date: Mon, 25 Oct 2021 16:59:50 +0200 Subject: [PATCH] fix error in the ECP example --- trex.org | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/trex.org b/trex.org index 8336c15..fb3af60 100644 --- a/trex.org +++ b/trex.org @@ -206,8 +206,8 @@ H-ccECP GEN 0 1 #+BEGIN_EXAMPLE num = 8 -# lmax+1 per atom -max_ang_mom_plus_1 = [ 1, 1 ] +# lmax+1 per atom: 0 here because no core electrons to be removed +max_ang_mom_plus_1 = [ 0, 0 ] # number of core electrons to remove per atom zcore = [ 0, 0 ]