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Georgi Krastev
nomad-meta-info
Commits
4407d4b0
Commit
4407d4b0
authored
Jan 17, 2017
by
Pardini, Lorenzo (lopa)
Browse files
added metadata for bandstructure
parent
d1e1e10b
Changes
1
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meta_info/nomad_meta_info/exciting.nomadmetainfo.json
View file @
4407d4b0
...
...
@@ -20,15 +20,66 @@
],
"units"
:
"N"
},
{
"description"
:
"kpoints for bandstructure"
,
"description"
:
"number of vertices along the kpoint path used for the bandstructure plot"
,
"dtypeStr"
:
"i"
,
"name"
:
"x_exciting_band_number_of_vertices"
,
"shape"
:
[],
"superNames"
:
[
"x_exciting_section_bandstructure"
]
},
{
"description"
:
"number of points along the kpoint path used for the bandstructure plot"
,
"dtypeStr"
:
"i"
,
"name"
:
"x_exciting_band_number_of_kpoints"
,
"shape"
:
[],
"superNames"
:
[
"x_exciting_section_bandstructure"
]
},
{
"description"
:
"labels of the vertices along the kpoint path used for the bandstructure plot"
,
"dtypeStr"
:
"C"
,
"name"
:
"x_exciting_band_vertex_labels"
,
"shape"
:
[
"x_exciting_band_number_of_vertices"
],
"superNames"
:
[
"x_exciting_section_bandstructure"
]
},
{
"description"
:
"coordinates of the vertices along the kpoint path used for the bandstructure plot"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_exciting_band_k"
,
"repeats"
:
true
,
"name"
:
"x_exciting_band_vertex_coordinates"
,
"shape"
:
[
"x_exciting_band_number_of_vertices"
,
3
],
"superNames"
:
[
"x_exciting_section_bandstructure"
]
},{
"description"
:
"number of eigenvalues per k-point"
,
"dtypeStr"
:
"i"
,
"name"
:
"x_exciting_band_number_of_eigenvalues"
,
"shape"
:
[],
"superNames"
:
[
"x_exciting_section_bandstructure"
]
},
{
"description"
:
"Fractional coordinates of the k points (in the basis of the reciprocal-lattice vectors) for which the electronic energy are given."
,
"dtypeStr"
:
"f"
,
"name"
:
"x_exciting_band_k_points"
,
"shape"
:
[
"x_exciting_band_number_of_kpoints"
],
"superNames"
:
[
"x_exciting_section_bandstructure"
]
},
{
"description"
:
"$k$-dependent energies of the electronic band structure."
,
"dtypeStr"
:
"f"
,
"name"
:
"x_exciting_band_energies"
,
"shape"
:
[
"number_of_spin_channels"
,
"x_exciting_band_number_of_kpoints"
,
"x_exciting_band_number_of_eigenvalues"
],
"units"
:
"m^-1"
"superNames"
:
[
"x_exciting_section_bandstructure"
],
"units"
:
"J"
},
{
"description"
:
"Bandstructure energy values"
,
"dtypeStr"
:
"f"
,
...
...
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