Commit 093a5d15 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

fixing geometry

parent 2e37c188
......@@ -7,25 +7,6 @@
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": [ {
"description": "kpoints for bandstructure",
"dtypeStr": "f",
"name": "x_exciting_band_k",
"repeats": true,
"shape": [],
"superNames": [
"x_exciting_section_bandstructure"
],
"units": "m^-1"
}, {
"description": "Origin (in lattice coordinate) of the region where the Fermi surface is calculated",
"dtypeStr": "f",
"name": "x_exciting_origin_fermi_surface",
"repeats": true,
"shape": [3],
"superNames": [
"x_exciting_section_fermi_surface"
]
}, {
"description": "Forces acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_forces",
......@@ -39,48 +20,15 @@
],
"units": "N"
}, {
"description": "Vectors (in lattice coordinate) defining the region where the Fermi surface is calculated",
"description": "kpoints for bandstructure",
"dtypeStr": "f",
"name": "x_exciting_vectors_fermi_surface",
"repeats": true,
"shape": [3,3],
"superNames": [
"x_exciting_section_fermi_surface"
]
}, {
"description": "The number of atoms in the unit cell",
"dtypeStr": "i",
"name": "x_exciting_number_of_atoms",
"shape": [],
"superNames": [
"section_run",
"section_method"
]
}, {
"description": "number of points in the mesh to calculate the Fermi surface",
"dtypeStr": "i",
"name": "x_exciting_grid_fermi_surface",
"name": "x_exciting_band_k",
"repeats": true,
"shape": [3],
"superNames": [
"x_exciting_section_fermi_surface"
]
}, {
"description": "Number of bands for fermi surface",
"dtypeStr": "i",
"name": "x_exciting_number_of_bands_fermi_surface",
"shape": [],
"superNames": [
"x_exciting_section_fermi_surface"
]
}, {
"description": "Number of mesh points for fermi surface",
"dtypeStr": "i",
"name": "x_exciting_number_of_mesh_points_fermi_surface",
"shape": [],
"superNames": [
"x_exciting_section_fermi_surface"
]
"x_exciting_section_bandstructure"
],
"units": "m^-1"
}, {
"description": "Bandstructure energy values",
"dtypeStr": "f",
......@@ -91,37 +39,6 @@
"x_exciting_section_bandstructure"
],
"units": "J"
}, {
"description": "Fermi energy for Fermi surface",
"dtypeStr": "f",
"name": "x_exciting_fermi_energy_fermi_surface",
"repeats": true,
"shape": [],
"superNames": [
"x_exciting_section_fermi_surface"
],
"units": "J"
}, {
"description": "Temporary storing converged atom forces cartesian",
"dtypeStr": "C",
"name": "x_exciting_store_total_forces",
"shape": [],
"superNames": [
"section_single_configuration_calculation",
"section_run"
]
}, {
"description": "Fermi surface values",
"dtypeStr": "f",
"name": "x_exciting_values_fermi_surface",
"shape": [
"x_exciting_number_of_bands_fermi_surface"
],
"superNames": [
"x_exciting_section_fermi_surface"
],
"units": "J"
}, {
"description": "Brillouin zone volume",
"dtypeStr": "f",
......@@ -130,14 +47,6 @@
"section_system"
],
"units": "m^-3"
}, {
"description": "exciting IBS force convergence",
"dtypeStr": "f",
"name": "x_exciting_IBS_force_convergence_scf_iteration",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "exciting charge convergence",
"dtypeStr": "f",
......@@ -380,6 +289,16 @@
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Fermi energy for Fermi surface",
"dtypeStr": "f",
"name": "x_exciting_fermi_energy_fermi_surface",
"repeats": true,
"shape": [],
"superNames": [
"x_exciting_section_fermi_surface"
],
"units": "J"
}, {
"description": "Fermi energy",
"dtypeStr": "f",
......@@ -423,16 +342,16 @@
"repeats": true,
"shape": [],
"superNames": [
"section_system"
"x_exciting_section_atoms_group"
]
}, {
}, {
"description": "number to identify the atoms of a species",
"dtypeStr": "C",
"name": "x_exciting_geometry_atom_number",
"repeats": true,
"shape": [],
"superNames": [
"section_system"
"x_exciting_section_atoms_group"
]
}, {
"description": "x component of atomic position",
......@@ -441,7 +360,7 @@
"repeats": true,
"shape": [],
"superNames": [
"section_system"
"x_exciting_section_atoms_group"
],
"units": "m"
}, {
......@@ -451,7 +370,7 @@
"repeats": true,
"shape": [],
"superNames": [
"section_system"
"x_exciting_section_atoms_group"
],
"units": "m"
}, {
......@@ -461,7 +380,7 @@
"repeats": true,
"shape": [],
"superNames": [
"section_system"
"x_exciting_section_atoms_group"
],
"units": "m"
}, {
......@@ -534,6 +453,17 @@
"section_system"
],
"units": "m^-1"
}, {
"description": "number of points in the mesh to calculate the Fermi surface",
"dtypeStr": "i",
"name": "x_exciting_grid_fermi_surface",
"repeats": true,
"shape": [
3
],
"superNames": [
"x_exciting_section_fermi_surface"
]
}, {
"description": "G-vector grid size x",
"dtypeStr": "i",
......@@ -589,6 +519,14 @@
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "exciting IBS force convergence",
"dtypeStr": "f",
"name": "x_exciting_IBS_force_convergence_scf_iteration",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "Interstitial charge",
"dtypeStr": "f",
......@@ -733,11 +671,40 @@
"section_system"
]
}, {
"description": "Spin treatment",
"dtypeStr": "C",
"name": "x_exciting_spin_treatment",
"description": "The number of atoms in the unit cell",
"dtypeStr": "i",
"name": "x_exciting_number_of_atoms",
"shape": [],
"superNames": [
"section_system"
"section_run",
"section_method"
]
}, {
"description": "Number of bands for fermi surface",
"dtypeStr": "i",
"name": "x_exciting_number_of_bands_fermi_surface",
"shape": [],
"superNames": [
"x_exciting_section_fermi_surface"
]
}, {
"description": "Number of mesh points for fermi surface",
"dtypeStr": "i",
"name": "x_exciting_number_of_mesh_points_fermi_surface",
"shape": [],
"superNames": [
"x_exciting_section_fermi_surface"
]
}, {
"description": "Origin (in lattice coordinate) of the region where the Fermi surface is calculated",
"dtypeStr": "f",
"name": "x_exciting_origin_fermi_surface",
"repeats": true,
"shape": [
3
],
"superNames": [
"x_exciting_section_fermi_surface"
]
}, {
"description": "Mixing type for potential",
......@@ -762,11 +729,11 @@
],
"units": "m"
}, {
"description": "Fermi surface values",
"description": "a group of atoms of the same type",
"kindStr": "type_section",
"name": "x_exciting_section_fermi_surface",
"name": "x_exciting_section_atoms_group",
"superNames": [
"section_single_configuration_calculation"
"section_system"
]
}, {
"description": "bandstructure values",
......@@ -782,6 +749,13 @@
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Fermi surface values",
"kindStr": "type_section",
"name": "x_exciting_section_fermi_surface",
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "lattice vectors",
"kindStr": "type_section",
......@@ -796,6 +770,13 @@
"superNames": [
"section_system"
]
}, {
"description": "index for exciting functional",
"kindStr": "type_section",
"name": "x_exciting_section_xc",
"superNames": [
"section_system"
]
}, {
"description": "Reciprocal lattice vectors (in Cartesian coordinates) of the simulation cell. The first index runs over the $x,y,z$ Cartesian coordinates, and the second index runs over the 3 lattice vectors.",
"dtypeStr": "f",
......@@ -823,6 +804,22 @@
"superNames": [
"section_system"
]
}, {
"description": "Spin treatment",
"dtypeStr": "C",
"name": "x_exciting_spin_treatment",
"superNames": [
"section_system"
]
}, {
"description": "Temporary storing converged atom forces cartesian",
"dtypeStr": "C",
"name": "x_exciting_store_total_forces",
"shape": [],
"superNames": [
"section_single_configuration_calculation",
"section_run"
]
}, {
"description": "scf iteration time",
"dtypeStr": "f",
......@@ -871,6 +868,29 @@
"superNames": [
"section_system"
]
}, {
"description": "Fermi surface values",
"dtypeStr": "f",
"name": "x_exciting_values_fermi_surface",
"shape": [
"x_exciting_number_of_bands_fermi_surface"
],
"superNames": [
"x_exciting_section_fermi_surface"
],
"units": "J"
}, {
"description": "Vectors (in lattice coordinate) defining the region where the Fermi surface is calculated",
"dtypeStr": "f",
"name": "x_exciting_vectors_fermi_surface",
"repeats": true,
"shape": [
3,
3
],
"superNames": [
"x_exciting_section_fermi_surface"
]
}, {
"description": "Effective Wigner radius",
"dtypeStr": "f",
......@@ -879,13 +899,6 @@
"section_system"
],
"units": "m"
}, {
"description": "index for exciting functional",
"kindStr": "type_section",
"name": "x_exciting_section_xc",
"superNames": [
"section_system"
]
}, {
"description": "index for exciting functional",
"dtypeStr": "i",
......
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