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nomad-lab
nomad-meta-info
Commits
eb858359
Commit
eb858359
authored
Apr 24, 2018
by
Pardini, Lorenzo (lopa)
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added metadata for geometry optimization
parent
1b7f0ffd
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-1
meta_info/nomad_meta_info/exciting.nomadmetainfo.json
meta_info/nomad_meta_info/exciting.nomadmetainfo.json
+60
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meta_info/nomad_meta_info/exciting.nomadmetainfo.json
View file @
eb858359
...
...
@@ -28,6 +28,22 @@
"section_single_configuration_calculation"
],
"units"
:
"N"
},{
"description"
:
"Geometry optimization method"
,
"dtypeStr"
:
"C"
,
"name"
:
"x_exciting_geometry_optimization_method"
,
"shape"
:
[],
"superNames"
:
[
"section_single_configuration_calculation"
]
},
{
"description"
:
"Geometry optimization step"
,
"dtypeStr"
:
"i"
,
"name"
:
"x_exciting_geometry_optimization_step"
,
"shape"
:
[],
"superNames"
:
[
"section_single_configuration_calculation"
]
},
{
"description"
:
"core correction to the Force acting on the atoms."
,
"dtypeStr"
:
"f"
,
...
...
@@ -571,7 +587,25 @@
"superNames"
:
[
"x_exciting_section_atoms_group"
]
},
{
},{
"description"
:
"number to identify the atoms of a species in the geometry optimization"
,
"dtypeStr"
:
"C"
,
"name"
:
"x_exciting_atom_number"
,
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"x_exciting_section_atoms_group"
]
},
{
"description"
:
"labels of atoms in geometry optimization"
,
"dtypeStr"
:
"C"
,
"name"
:
"x_exciting_atom_label"
,
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"x_exciting_section_atoms_group"
]
},
{
"description"
:
"number to identify the atoms of a species on which a magnetic field is applied"
,
"dtypeStr"
:
"C"
,
"name"
:
"x_exciting_MT_external_magnetic_field_atom_number"
,
...
...
@@ -760,6 +794,31 @@
"section_scf_iteration"
],
"units"
:
"J"
},{
"description"
:
"section for geometry optimization"
,
"kindStr"
:
"type_section"
,
"name"
:
"x_exciting_section_geometry_optimization"
,
"superNames"
:
[
"section_run"
]
},
{
"description"
:
"Maximum force magnitude in geometry optimization"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_exciting_maximum_force_magnitude"
,
"shape"
:
[],
"superNames"
:
[
"section_single_configuration_calculation"
],
"units"
:
"N"
},
{
"description"
:
"Value of threshold for the force modulus as convergence criterion of the geometry_optimization_method used in exciting"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_exciting_geometry_optimization_threshold_force"
,
"shape"
:
[],
"superNames"
:
[
"section_single_configuration_calculation"
],
"units"
:
"N"
},
{
"description"
:
"Hartree energy final"
,
"dtypeStr"
:
"f"
,
...
...
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