From ec8f1791ae93f782411ff4744b0b9d6d84c5e5d0 Mon Sep 17 00:00:00 2001 From: Carlo Antonio Pignedoli Date: Wed, 13 Mar 2024 12:48:31 +0000 Subject: [PATCH] set default symmetry to NONE --- .../workflows/cp2k/protocols/geo_opt_protocol.yml | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/aiida_nanotech_empa/workflows/cp2k/protocols/geo_opt_protocol.yml b/aiida_nanotech_empa/workflows/cp2k/protocols/geo_opt_protocol.yml index b05df47..e724441 100644 --- a/aiida_nanotech_empa/workflows/cp2k/protocols/geo_opt_protocol.yml +++ b/aiida_nanotech_empa/workflows/cp2k/protocols/geo_opt_protocol.yml @@ -26,7 +26,7 @@ phonons: SUBSYS: CELL: PERIODIC: XYZ - SYMMETRY: ORTHORHOMBIC + SYMMETRY: NONE DFT: UKS: .FALSE. MULTIPLICITY: 0 @@ -126,7 +126,7 @@ standard: SUBSYS: CELL: PERIODIC: XYZ - SYMMETRY: ORTHORHOMBIC + SYMMETRY: NONE DFT: UKS: .FALSE. MULTIPLICITY: 0 @@ -226,7 +226,7 @@ low_accuracy: SUBSYS: CELL: PERIODIC: XYZ - SYMMETRY: ORTHORHOMBIC + SYMMETRY: NONE DFT: UKS: .FALSE. MULTIPLICITY: 0 @@ -326,7 +326,7 @@ debug: SUBSYS: CELL: PERIODIC: XYZ - SYMMETRY: ORTHORHOMBIC + SYMMETRY: NONE DFT: UKS: .FALSE. MULTIPLICITY: 0