Commit 3e5ae3b6 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

common: adding first mearing parameters

parent 1b15144f
......@@ -567,7 +567,7 @@
],
"units": "J"
}, {
"description": "Free energy (electronic + ions) (whose minimum gives the smeared occupation density) calculated with the method described in XC_method",
"description": "Free energy (electronic + ions) (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with the method described in XC_method",
"dtypeStr": "f",
"name": "energy_free",
"repeats": false,
......@@ -1571,6 +1571,13 @@
"superNames": [
"settings_XC"
]
}, {
"description": "Parameters controlling the smearing of the orbital occupation (finite electronic temperature)",
"kindStr": "type_abstract_document_content",
"name": "settings_smearing",
"superNames": [
"section_method"
]
}, {
"description": "Setting to calculate stress_tensor, consistent with energy_total.",
"kindStr": "type_abstract_document_content",
......@@ -1634,6 +1641,22 @@
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "The kind of smearing on the electron occupation used to calculate energy_free, valid values are given in the [smearing\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/public-wiki/wikis/metainfo/smearing-kind)",
"dtypeStr": "C",
"name": "smearing_kind",
"shape": [],
"superNames": [
"settings_smearing"
]
}, {
"description": "The width of the smearing in energy for the electon occupation used to calculate energy_free (if the method specified in smearing_kind uses it)",
"dtypeStr": "f",
"name": "smearing_width",
"shape": [],
"superNames": [
"settings_smearing"
]
}, {
"description": "References to the source of the data (uri,...)",
"dtypeStr": "C",
......
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