added forces and conv. thresh

parent 678864e1
......@@ -12,13 +12,136 @@
"name": "x_exciting_atom_forces",
"repeats": true,
"shape": [
"number_of_atoms",
"x_exciting_number_of_atoms",
3
],
"superNames": [
"section_single_configuration_calculation"
],
"units": "N"
},{
"description": "IBS correction to the Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_IBS_forces",
"shape": ["x_exciting_number_of_atoms",3],
"superNames": [
"section_single_configuration_calculation"
],
"units": "N"
}, {
"description": "core correction to the Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_core_forces",
"shape": ["x_exciting_number_of_atoms",3],
"superNames": [
"section_single_configuration_calculation"
],
"units": "N"
},{
"description": "HF correction to the Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_HF_forces",
"shape": ["x_exciting_number_of_atoms",3],
"superNames": [
"section_single_configuration_calculation"
],
"units": "N"
},{
"description": "x-component of the IBS correction to the Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_IBS_forces_x",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "y-component of the IBS correction to the Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_IBS_forces_y",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "z-component of the IBS correction to the Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_IBS_forces_z",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "x-component of the core correction to the Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_core_forces_x",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "y-component of the core correction to the Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_core_forces_y",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "z-component of the core correction to the Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_core_forces_z",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "x-component of the HF Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_HF_forces_x",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "y-component of the HF Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_HF_forces_y",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "z-component of the HF Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_HF_forces_z",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "x-component of the Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_forces_x",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "y-component of the Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_forces_y",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "z-component of the Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_forces_z",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "number of vertices along the kpoint path used for the bandstructure plot",
"dtypeStr": "i",
......@@ -118,10 +241,11 @@
}, {
"description": "Core charge",
"dtypeStr": "f",
"name": "x_exciting_core_charge",
"name": "x_exciting_core_charge_initial",
"superNames": [
"section_system"
]
],
"units": "C"
}, {
"description": "Core-electron kinetic energy",
"dtypeStr": "f",
......@@ -142,7 +266,25 @@
"section_single_configuration_calculation"
],
"units": "J"
}, {
},{
"description": "Core charge",
"dtypeStr": "f",
"name": "x_exciting_core_charge_scf_iteration",
"shape": [],
"superNames": [
"section_scf_iteration"
],
"units": "C"
},{
"description": "Valence charge",
"dtypeStr": "f",
"name": "x_exciting_valence_charge_scf_iteration",
"shape": [],
"superNames": [
"section_scf_iteration"
],
"units": "C"
}, {
"description": "Core leakage",
"dtypeStr": "f",
"name": "x_exciting_core_leakage_scf_iteration",
......@@ -264,6 +406,15 @@
"dtypeStr": "f",
"name": "x_exciting_effective_potential_convergence_scf_iteration",
"shape": [],
"superNames": [
"section_scf_iteration"
],
"units": "J"
},{
"description": "exciting force convergence",
"dtypeStr": "f",
"name": "x_exciting_force_convergence_scf_iteration",
"shape": [],
"superNames": [
"section_scf_iteration"
]
......@@ -778,6 +929,62 @@
],
"units": "J"
}, {
"description": "Specifies the threshold for the x_exciting_effective_potential_convergence between two subsequent self-consistent field (SCF) iterations.",
"dtypeStr": "f",
"name": "x_exciting_scf_threshold_potential_change_list",
"repeats": true,
"shape": [],
"superNames": [
"settings_scf"
],
"units": "J"
}, {
"description": "Specifies the threshold for the x_exciting_effective_potential_convergence between two subsequent self-consistent field (SCF) iterations.",
"dtypeStr": "f",
"name": "x_exciting_scf_threshold_potential_change",
"repeats": false,
"shape": [],
"superNames": [
"settings_scf"
],
"units": "J"
}, {
"description": "Specifies the threshold for the x_exciting_effective_potential_convergence between two subsequent self-consistent field (SCF) iterations.",
"dtypeStr": "f",
"name": "x_exciting_scf_threshold_charge_change_list",
"repeats": true,
"shape": [],
"superNames": [
"settings_scf"
]
}, {
"description": "Specifies the threshold for the x_exciting_effective_potential_convergence between two subsequent self-consistent field (SCF) iterations.",
"dtypeStr": "f",
"name": "x_exciting_scf_threshold_charge_change",
"repeats": false,
"shape": [],
"superNames": [
"settings_scf"
]
}, {
"description": "Convergence tolerance for forces (not including IBS contribution) during the SCF run.",
"dtypeStr": "f",
"name": "x_exciting_scf_threshold_force_change_list",
"repeats": true,
"shape": [],
"superNames": [
"settings_scf"
]
}, {
"description": "Convergence tolerance for forces (not including IBS contribution) during the SCF run",
"dtypeStr": "f",
"name": "x_exciting_scf_threshold_force_change",
"repeats": false,
"shape": [],
"superNames": [
"settings_scf"
]
}, {
"description": "The number of atoms in the unit cell",
"dtypeStr": "i",
"name": "x_exciting_number_of_atoms",
......@@ -943,6 +1150,7 @@
"description": "Temporary storing converged atom forces cartesian",
"dtypeStr": "C",
"name": "x_exciting_store_total_forces",
"repeats": true,
"shape": [],
"superNames": [
"section_single_configuration_calculation",
......@@ -985,10 +1193,11 @@
}, {
"description": "Valence charge",
"dtypeStr": "f",
"name": "x_exciting_valence_charge",
"name": "x_exciting_valence_charge_initial",
"superNames": [
"section_system"
]
],
"units": "C"
}, {
"description": "Total number of valence states",
"dtypeStr": "i",
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment