From 5d9cbfbe34b5557e259d3c43bb47cacd05e07aa2 Mon Sep 17 00:00:00 2001
From: Fawzi Mohamed <fawzi.mohamed@fhi-berlin.mpg.de>
Date: Mon, 20 Mar 2017 16:29:23 +0100
Subject: [PATCH] psedopotentials
---
.../nomad_meta_info/public.nomadmetainfo.json | 25 +++++++++++++++++++
.../nomad_meta_info/vasp.nomadmetainfo.json | 13 ++++++++++
2 files changed, 38 insertions(+)
diff --git a/meta_info/nomad_meta_info/public.nomadmetainfo.json b/meta_info/nomad_meta_info/public.nomadmetainfo.json
index 6393744..9ebc228 100644
--- a/meta_info/nomad_meta_info/public.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/public.nomadmetainfo.json
@@ -1914,6 +1914,14 @@
"superNames": [
"section_method_atom_kind"
]
+ }, {
+ "description": "Number of explicit electrons (often called valence).",
+ "dtypeStr": "f",
+ "name": "method_atom_kind_explicit_electrons",
+ "shape": [],
+ "superNames": [
+ "section_method_atom_kind"
+ ]
}, {
"description": "String used to identify the atoms of this kind. This should correspond to the atom_labels of the configuration. It is possible for one atom kind to have multiple labels (in order to allow two atoms of the same kind to have two differently defined sets of atom-centered basis functions or two different pseudo-potentials). Atom kind is typically the symbol of the atomic species but it can be also a ghost or pseudo-atom.",
"dtypeStr": "C",
@@ -1923,6 +1931,23 @@
"superNames": [
"section_method_atom_kind"
]
+ }, {
+ "description": "Mass of the kind of this kind of atoms.",
+ "dtypeStr": "f",
+ "name": "method_atom_kind_mass",
+ "shape": [],
+ "superNames": [
+ "section_method_atom_kind"
+ ],
+ "units": "u"
+ }, {
+ "description": "Name identifying the pseudopotential used.",
+ "dtypeStr": "C",
+ "name": "method_atom_kind_pseudopotential_name",
+ "shape": [],
+ "superNames": [
+ "section_method_atom_kind"
+ ]
}, {
"description": "URL used to reference an externally stored section_method. The kind of relationship between the present and the referenced section_method is specified by method_to_method_kind.",
"dtypeStr": "C",
diff --git a/meta_info/nomad_meta_info/vasp.nomadmetainfo.json b/meta_info/nomad_meta_info/vasp.nomadmetainfo.json
index f7f5dbb..c87f57b 100644
--- a/meta_info/nomad_meta_info/vasp.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/vasp.nomadmetainfo.json
@@ -22,6 +22,19 @@
"superNames": [
"program_info"
]
+ }, {
+ "description": "reference to the atom kinds of each atom",
+ "dtypeStr": "r",
+ "name": "x_vasp_atom_kind_refs",
+ "referencedSections": [
+ "section_method_atom_kind"
+ ],
+ "shape": [
+ "number_of_atoms"
+ ],
+ "superNames": [
+ "section_method"
+ ]
}, {
"description": "algorithm: Normal (Davidson) | Fast | Very_Fast (RMM-DIIS) | Conjugate | All | Damped | Subrot | Eigenval | None | Nothing | Exact | Diag. Value stored in incar.",
"dtypeStr": "C",
--
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