From 59d1b04a3a537dadfcf6dc50a759ad49f4806a07 Mon Sep 17 00:00:00 2001 From: lopa Date: Tue, 23 Jan 2018 13:53:51 +0100 Subject: [PATCH] changed x_exc_scf_energy_change --- meta_info/nomad_meta_info/exciting.nomadmetainfo.json | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/meta_info/nomad_meta_info/exciting.nomadmetainfo.json b/meta_info/nomad_meta_info/exciting.nomadmetainfo.json index f78a21f..48529c2 100644 --- a/meta_info/nomad_meta_info/exciting.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/exciting.nomadmetainfo.json @@ -767,6 +767,16 @@ "superNames": [ "section_system" ] + }, { + "description": "Specifies the threshold for the x_exciting_energy_total_scf_iteration change between two subsequent self-consistent field (SCF) iterations.", + "dtypeStr": "f", + "name": "x_exciting_scf_threshold_energy_change", + "repeats": true, + "shape": [], + "superNames": [ + "settings_scf" + ], + "units": "J" }, { "description": "The number of atoms in the unit cell", "dtypeStr": "i", -- GitLab