From d61f3d31369c099a3cb2eadb2fe12421abddb1d7 Mon Sep 17 00:00:00 2001 From: Carlo Antonio Pignedoli Date: Wed, 11 Sep 2024 11:47:54 +0000 Subject: [PATCH] use DZVP basis set for Fe --- aiida_nanotech_empa/workflows/cp2k/data/atomic_kinds.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/aiida_nanotech_empa/workflows/cp2k/data/atomic_kinds.yml b/aiida_nanotech_empa/workflows/cp2k/data/atomic_kinds.yml index c0ea75f1..672013a3 100644 --- a/aiida_nanotech_empa/workflows/cp2k/data/atomic_kinds.yml +++ b/aiida_nanotech_empa/workflows/cp2k/data/atomic_kinds.yml @@ -75,7 +75,7 @@ basis_set: V: DZVP-MOLOPT-SR-GTH-q13 Cr: DZVP-MOLOPT-SR-GTH-q14 Mn: DZVP-MOLOPT-SR-GTH-q15 - Fe: TZV2P-MOLOPT-SR-GTH-q16 + Fe: DZVP-MOLOPT-SR-GTH-q16 Co: DZVP-MOLOPT-SR-GTH-q17 Ni: DZVP-MOLOPT-SR-GTH-q18 Cu: DZVP-MOLOPT-SR-GTH-q11