From 33078eeee48c18e8e5fe44c66064a8aa4ad85d78 Mon Sep 17 00:00:00 2001 From: q-posev Date: Tue, 26 Oct 2021 10:34:59 +0200 Subject: [PATCH] Revert "fix error in the ECP example" This reverts commit 9e53671252be9dd72bef351f6f3d294a7cf70105. --- trex.org | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/trex.org b/trex.org index fb3af60..8336c15 100644 --- a/trex.org +++ b/trex.org @@ -206,8 +206,8 @@ H-ccECP GEN 0 1 #+BEGIN_EXAMPLE num = 8 -# lmax+1 per atom: 0 here because no core electrons to be removed -max_ang_mom_plus_1 = [ 0, 0 ] +# lmax+1 per atom +max_ang_mom_plus_1 = [ 1, 1 ] # number of core electrons to remove per atom zcore = [ 0, 0 ]