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nomad-lab
nomad-meta-info
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b4a79254
Commit
b4a79254
authored
Jun 21, 2018
by
Pardini, Lorenzo (lopa)
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wien2k input file
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2d33b318
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meta_info/nomad_meta_info/elastic.nomadmetainfo.json
meta_info/nomad_meta_info/elastic.nomadmetainfo.json
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meta_info/nomad_meta_info/elastic.nomadmetainfo.json
View file @
b4a79254
...
...
@@ -34,6 +34,163 @@
"shape"
:
[],
"superNames"
:
[
"section_method"
]
},
{
"description"
:
"wien2k unit cell parameters - a"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_elastic_wien2k_unit_cell_param_a"
,
"shape"
:
[],
"superNames"
:
[
"section_system"
],
"units"
:
"m"
},
{
"description"
:
"wien2k unit cell parameters - b"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_elastic_wien2k_unit_cell_param_b"
,
"shape"
:
[],
"superNames"
:
[
"section_system"
],
"units"
:
"m"
},
{
"description"
:
"wien2k unit cell parameters - c"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_elastic_wien2k_unit_cell_param_c"
,
"shape"
:
[],
"superNames"
:
[
"section_system"
],
"units"
:
"m"
},
{
"description"
:
"wien2k unit cell parameters - alfa"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_elastic_wien2k_angle_between_unit_axis_alfa"
,
"shape"
:
[],
"superNames"
:
[
"section_system"
]
},
{
"description"
:
"wien2k unit cell parameters - beta"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_elastic_wien2k_angle_between_unit_axis_beta"
,
"shape"
:
[],
"superNames"
:
[
"section_system"
]
},
{
"description"
:
"wien2k unit cell parameters - gamma"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_elastic_wien2k_angle_between_unit_axis_gamma"
,
"shape"
:
[],
"superNames"
:
[
"section_system"
]
},
{
"description"
:
"section containing a class of wien2k equivalent atoms"
,
"kindStr"
:
"type_section"
,
"name"
:
"x_elastic_wien2k_section_equiv_atoms"
,
"superNames"
:
[
"section_system"
]
},
{
"description"
:
"wien2k: name of atom, labelling non-equvalent atoms"
,
"dtypeStr"
:
"C"
,
"name"
:
"x_elastic_wien2k_atom_name"
,
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"x_elastic_wien2k_section_equiv_atoms"
]
},
{
"description"
:
"wien2k: position of atom x in internal units"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_elastic_wien2k_atom_pos_x"
,
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"x_elastic_wien2k_section_equiv_atoms"
],
"units"
:
"m"
},
{
"description"
:
"wien2k: position of atom y in internal units"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_elastic_wien2k_atom_pos_y"
,
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"x_elastic_wien2k_section_equiv_atoms"
],
"units"
:
"m"
},
{
"description"
:
"wien2k: position of atom z in internal units"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_elastic_wien2k_atom_pos_z"
,
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"x_elastic_wien2k_section_equiv_atoms"
],
"units"
:
"m"
},
{
"description"
:
"wien2k: user given name for this system given in the struct file"
,
"dtypeStr"
:
"C"
,
"name"
:
"x_elastic_wien2k_system_nameIn"
,
"shape"
:
[],
"superNames"
:
[
"section_system"
]
},
{
"description"
:
"wien2k: number of inequivalent atoms in the unit cell"
,
"dtypeStr"
:
"i"
,
"name"
:
"x_elastic_wien2k_nonequiv_atoms"
,
"shape"
:
[],
"superNames"
:
[
"section_system"
]
},
{
"description"
:
"wien2k: relativistic or nonrelativistic calculation mode"
,
"dtypeStr"
:
"C"
,
"name"
:
"x_elastic_wien2k_calc_mode"
,
"shape"
:
[],
"superNames"
:
[
"section_system"
]
},
{
"description"
:
"wien2k: number of radial mesh points"
,
"dtypeStr"
:
"i"
,
"name"
:
"x_elastic_wien2k_NPT"
,
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"x_elastic_wien2k_section_equiv_atoms"
]
},
{
"description"
:
"wien2k: first radial mesh point"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_elastic_wien2k_R0"
,
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"x_elastic_wien2k_section_equiv_atoms"
]
},
{
"description"
:
"wien2k: atomic sphere radius (muffin-tin radius)"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_elastic_wien2k_RMT"
,
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"x_elastic_wien2k_section_equiv_atoms"
]
},
{
"description"
:
"wien2k: atomic number Z"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_elastic_wien2k_atomic_number_Z"
,
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"x_elastic_wien2k_section_equiv_atoms"
]
},
{
"description"
:
"Values of the energy(units:J)/d2E(units:Pa)/cross-validation (depending on the value of x_elastic_strain_diagram_type)"
,
"dtypeStr"
:
"f"
,
...
...
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