wien2k input file

parent 2d33b318
......@@ -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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