diff --git a/elkparser/metainfo/__init__.py b/elkparser/metainfo/__init__.py
new file mode 100644
index 0000000000000000000000000000000000000000..d315526ffd7f331530acdec3c5d14a42047b9e8d
--- /dev/null
+++ b/elkparser/metainfo/__init__.py
@@ -0,0 +1,13 @@
+import sys
+from nomad.metainfo import Environment
+from nomad.metainfo.legacy import LegacyMetainfoEnvironment
+import elkparser.metainfo.elk
+import nomad.datamodel.metainfo.common
+import nomad.datamodel.metainfo.public
+import nomad.datamodel.metainfo.general
+
+m_env = LegacyMetainfoEnvironment()
+m_env.m_add_sub_section(Environment.packages, sys.modules['elkparser.metainfo.elk'].m_package) # type: ignore
+m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.common'].m_package) # type: ignore
+m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.public'].m_package) # type: ignore
+m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.general'].m_package) # type: ignore
diff --git a/elkparser/metainfo/elk.py b/elkparser/metainfo/elk.py
new file mode 100644
index 0000000000000000000000000000000000000000..c6cb9a38f238777ad051d4132de2d0c2ea328482
--- /dev/null
+++ b/elkparser/metainfo/elk.py
@@ -0,0 +1,779 @@
+import numpy as np # pylint: disable=unused-import
+import typing # pylint: disable=unused-import
+from nomad.metainfo import ( # pylint: disable=unused-import
+ MSection, MCategory, Category, Package, Quantity, Section, SubSection, SectionProxy,
+ Reference
+)
+from nomad.metainfo.legacy import LegacyDefinition
+
+from nomad.datamodel.metainfo import public
+
+m_package = Package(
+ name='elk_nomadmetainfo_json',
+ description='None',
+ a_legacy=LegacyDefinition(name='elk.nomadmetainfo.json'))
+
+
+class x_elk_section_lattice_vectors(MSection):
+ '''
+ lattice vectors
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_elk_section_lattice_vectors'))
+
+ x_elk_geometry_lattice_vector_x = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='meter',
+ description='''
+ x component of lattice vector
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_geometry_lattice_vector_x'))
+
+ x_elk_geometry_lattice_vector_y = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='meter',
+ description='''
+ y component of lattice vector
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_geometry_lattice_vector_y'))
+
+ x_elk_geometry_lattice_vector_z = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='meter',
+ description='''
+ z component of lattice vector
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_geometry_lattice_vector_z'))
+
+
+class x_elk_section_reciprocal_lattice_vectors(MSection):
+ '''
+ reciprocal lattice vectors
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_elk_section_reciprocal_lattice_vectors'))
+
+ x_elk_geometry_reciprocal_lattice_vector_x = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='1 / meter',
+ description='''
+ x component of reciprocal lattice vector
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_geometry_reciprocal_lattice_vector_x'))
+
+ x_elk_geometry_reciprocal_lattice_vector_y = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='1 / meter',
+ description='''
+ y component of reciprocal lattice vector
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_geometry_reciprocal_lattice_vector_y'))
+
+ x_elk_geometry_reciprocal_lattice_vector_z = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='1 / meter',
+ description='''
+ z component of reciprocal lattice vector
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_geometry_reciprocal_lattice_vector_z'))
+
+
+class x_elk_section_atoms_group(MSection):
+ '''
+ a group of atoms of the same type
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_elk_section_atoms_group'))
+
+ x_elk_geometry_atom_labels = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ labels of atom
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_geometry_atom_labels'))
+
+ x_elk_geometry_atom_number = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ number to identify the atoms of a species
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_geometry_atom_number'))
+
+ x_elk_geometry_atom_positions_x = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='meter',
+ description='''
+ x component of atomic position
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_geometry_atom_positions_x'))
+
+ x_elk_geometry_atom_positions_y = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='meter',
+ description='''
+ y component of atomic position
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_geometry_atom_positions_y'))
+
+ x_elk_geometry_atom_positions_z = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='meter',
+ description='''
+ z component of atomic position
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_geometry_atom_positions_z'))
+
+
+class x_elk_section_spin(MSection):
+ '''
+ section for exciting spin treatment
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_elk_section_spin'))
+
+ x_elk_spin_treatment = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Spin treatment
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_spin_treatment'))
+
+
+class x_elk_section_xc(MSection):
+ '''
+ index for elk functional
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_elk_section_xc'))
+
+ x_elk_xc_functional = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ index for elk functional
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_xc_functional'))
+
+
+class section_system(public.section_system):
+
+ m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_system'))
+
+ x_elk_brillouin_zone_volume = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='1 / meter ** 3',
+ description='''
+ Brillouin zone volume
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_brillouin_zone_volume'))
+
+ x_elk_simulation_reciprocal_cell = Quantity(
+ type=np.dtype(np.float64),
+ shape=[3, 3],
+ unit='meter',
+ description='''
+ Reciprocal lattice vectors of the simulation cell.
+ ''',
+ categories=[public.configuration_core],
+ a_legacy=LegacyDefinition(name='x_elk_simulation_reciprocal_cell'))
+
+ x_elk_unit_cell_volume = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='meter ** 3',
+ description='''
+ unit cell volume
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_unit_cell_volume'))
+
+ x_elk_muffin_tin_radius = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='meter',
+ description='''
+ muffin-tin radius
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_muffin_tin_radius'))
+
+ x_elk_muffin_tin_points = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ muffin-tin points
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_muffin_tin_points'))
+
+ x_elk_number_kpoint_x = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ number k-points x
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_number_kpoint_x'))
+
+ x_elk_number_kpoint_y = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ number k-points y
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_number_kpoint_y'))
+
+ x_elk_number_kpoint_z = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ number k-points z
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_number_kpoint_z'))
+
+ x_elk_number_kpoints = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ number k-points
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_number_kpoints'))
+
+ x_elk_kpoint_offset_x = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ K-points offset x component
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_kpoint_offset_x'))
+
+ x_elk_kpoint_offset_y = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ K-points offset y component
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_kpoint_offset_y'))
+
+ x_elk_kpoint_offset_z = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ K-points offset z component
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_kpoint_offset_z'))
+
+ x_elk_rgkmax = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='meter',
+ description='''
+ Radius MT * Gmax
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_rgkmax'))
+
+ x_elk_gvector_size_x = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ G-vector grid size x
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_gvector_size_x'))
+
+ x_elk_gvector_size_y = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ G-vector grid size y
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_gvector_size_y'))
+
+ x_elk_gvector_size_z = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ G-vector grid size z
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_gvector_size_z'))
+
+ x_elk_gvector_total = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ G-vector total
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_gvector_total'))
+
+ x_elk_lmaxapw = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Angular momentum cut-off for the APW functions
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_lmaxapw'))
+
+ x_elk_gkmax = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='1 / meter',
+ description='''
+ Maximum length of |G+k| for APW functions
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_gkmax'))
+
+ x_elk_smearing_width = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Smearing width for KS occupancies
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_smearing_width'))
+
+ x_elk_lo = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Total number of local-orbitals
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_lo'))
+
+ x_elk_gmaxvr = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='1 / meter',
+ description='''
+ Maximum length of |G|
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_gmaxvr'))
+
+ x_elk_valence_states = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Total number of valence states
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_valence_states'))
+
+ x_elk_core_states = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Total number of core states
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_core_states'))
+
+ x_elk_empty_states = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Number of empty states
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_empty_states'))
+
+ x_elk_wigner_radius = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='meter',
+ description='''
+ Effective Wigner radius
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_wigner_radius'))
+
+ x_elk_electronic_charge = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Electronic charge
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_electronic_charge'))
+
+ x_elk_valence_charge = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Valence charge
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_valence_charge'))
+
+ x_elk_nuclear_charge = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Nuclear charge
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_nuclear_charge'))
+
+ x_elk_core_charge = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Core charge
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_core_charge'))
+
+ x_elk_section_lattice_vectors = SubSection(
+ sub_section=SectionProxy('x_elk_section_lattice_vectors'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_elk_section_lattice_vectors'))
+
+ x_elk_section_reciprocal_lattice_vectors = SubSection(
+ sub_section=SectionProxy('x_elk_section_reciprocal_lattice_vectors'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_elk_section_reciprocal_lattice_vectors'))
+
+ x_elk_section_atoms_group = SubSection(
+ sub_section=SectionProxy('x_elk_section_atoms_group'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_elk_section_atoms_group'))
+
+ x_elk_section_spin = SubSection(
+ sub_section=SectionProxy('x_elk_section_spin'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_elk_section_spin'))
+
+ x_elk_section_xc = SubSection(
+ sub_section=SectionProxy('x_elk_section_xc'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_elk_section_xc'))
+
+
+class section_scf_iteration(public.section_scf_iteration):
+
+ m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_scf_iteration'))
+
+ x_elk_core_charge_scf_iteration = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Core charge scf iteration
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_core_charge_scf_iteration'))
+
+ x_elk_valence_charge_scf_iteration = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Valence charge scf iteration
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_valence_charge_scf_iteration'))
+
+ x_elk_interstitial_charge_scf_iteration = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Interstitial charge scf iteration
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_interstitial_charge_scf_iteration'))
+
+ x_elk_fermi_energy_scf_iteration = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Fermi energy
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_fermi_energy_scf_iteration'))
+
+ x_elk_core_electron_kinetic_energy_scf_iteration = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Core-electron kinetic energy
+ ''',
+ categories=[public.energy_value, public.energy_component],
+ a_legacy=LegacyDefinition(name='x_elk_core_electron_kinetic_energy_scf_iteration'))
+
+ x_elk_coulomb_energy_scf_iteration = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Coulomb energy
+ ''',
+ categories=[public.energy_value, public.energy_component],
+ a_legacy=LegacyDefinition(name='x_elk_coulomb_energy_scf_iteration'))
+
+ x_elk_coulomb_potential_energy_scf_iteration = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Coulomb potential energy
+ ''',
+ categories=[public.energy_value, public.energy_component],
+ a_legacy=LegacyDefinition(name='x_elk_coulomb_potential_energy_scf_iteration'))
+
+ x_elk_nuclear_nuclear_energy_scf_iteration = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Nuclear-nuclear energy
+ ''',
+ categories=[public.energy_value, public.energy_component],
+ a_legacy=LegacyDefinition(name='x_elk_nuclear_nuclear_energy_scf_iteration'))
+
+ x_elk_electron_nuclear_energy_scf_iteration = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Electron-nuclear energy
+ ''',
+ categories=[public.energy_value, public.energy_component],
+ a_legacy=LegacyDefinition(name='x_elk_electron_nuclear_energy_scf_iteration'))
+
+ x_elk_hartree_energy_scf_iteration = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Hartree energy
+ ''',
+ categories=[public.energy_value, public.energy_component],
+ a_legacy=LegacyDefinition(name='x_elk_hartree_energy_scf_iteration'))
+
+ x_elk_madelung_energy_scf_iteration = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Madelung energy
+ ''',
+ categories=[public.energy_value, public.energy_component],
+ a_legacy=LegacyDefinition(name='x_elk_madelung_energy_scf_iteration'))
+
+ x_elk_exchange_energy_scf_iteration = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Exchange energy
+ ''',
+ categories=[public.energy_value, public.energy_component],
+ a_legacy=LegacyDefinition(name='x_elk_exchange_energy_scf_iteration'))
+
+ x_elk_correlation_energy_scf_iteration = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Correlation energy
+ ''',
+ categories=[public.energy_value, public.energy_component],
+ a_legacy=LegacyDefinition(name='x_elk_correlation_energy_scf_iteration'))
+
+ x_elk_electron_entropic_energy_scf_iteration = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Electron entropic energy
+ ''',
+ categories=[public.energy_value, public.energy_component],
+ a_legacy=LegacyDefinition(name='x_elk_electron_entropic_energy_scf_iteration'))
+
+ x_elk_dos_fermi_scf_iteration = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='1 / joule',
+ description='''
+ DOS at Fermi energy
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_dos_fermi_scf_iteration'))
+
+ x_elk_direct_gap_scf_iteration = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Estimated fundamental direct gap
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_direct_gap_scf_iteration'))
+
+ x_elk_indirect_gap_scf_iteration = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Estimated fundamental indirect gap
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_indirect_gap_scf_iteration'))
+
+
+class section_single_configuration_calculation(public.section_single_configuration_calculation):
+
+ m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_single_configuration_calculation'))
+
+ x_elk_core_charge_final = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Core charge final
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_core_charge_final'))
+
+ x_elk_valence_charge_final = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Valence charge final
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_valence_charge_final'))
+
+ x_elk_interstitial_charge_final = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Interstitial charge final
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_interstitial_charge_final'))
+
+ x_elk_fermi_energy = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Fermi energy final
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_fermi_energy'))
+
+ x_elk_core_electron_kinetic_energy = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Core-electron kinetic energy final
+ ''',
+ categories=[public.energy_value, public.energy_component],
+ a_legacy=LegacyDefinition(name='x_elk_core_electron_kinetic_energy'))
+
+ x_elk_coulomb_energy = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Coulomb energy final
+ ''',
+ categories=[public.energy_value, public.energy_component],
+ a_legacy=LegacyDefinition(name='x_elk_coulomb_energy'))
+
+ x_elk_coulomb_potential_energy = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Coulomb potential energy final
+ ''',
+ categories=[public.energy_value, public.energy_component],
+ a_legacy=LegacyDefinition(name='x_elk_coulomb_potential_energy'))
+
+ x_elk_nuclear_nuclear_energy = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Nuclear-nuclear energy final
+ ''',
+ categories=[public.energy_value, public.energy_component],
+ a_legacy=LegacyDefinition(name='x_elk_nuclear_nuclear_energy'))
+
+ x_elk_electron_nuclear_energy = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Electron-nuclear energy final
+ ''',
+ categories=[public.energy_value, public.energy_component],
+ a_legacy=LegacyDefinition(name='x_elk_electron_nuclear_energy'))
+
+ x_elk_hartree_energy = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Hartree energy final
+ ''',
+ categories=[public.energy_value, public.energy_component],
+ a_legacy=LegacyDefinition(name='x_elk_hartree_energy'))
+
+ x_elk_madelung_energy = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Madelung energy final
+ ''',
+ categories=[public.energy_value, public.energy_component],
+ a_legacy=LegacyDefinition(name='x_elk_madelung_energy'))
+
+ x_elk_exchange_energy = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Exchange energy final
+ ''',
+ categories=[public.energy_value, public.energy_component],
+ a_legacy=LegacyDefinition(name='x_elk_exchange_energy'))
+
+ x_elk_correlation_energy = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Correlation energy final
+ ''',
+ categories=[public.energy_value, public.energy_component],
+ a_legacy=LegacyDefinition(name='x_elk_correlation_energy'))
+
+ x_elk_electron_entropic_energy = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Electron entropic energy final
+ ''',
+ categories=[public.energy_value, public.energy_component],
+ a_legacy=LegacyDefinition(name='x_elk_electron_entropic_energy'))
+
+ x_elk_dos_fermi = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='1 / joule',
+ description='''
+ DOS at Fermi energy
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_dos_fermi'))
+
+ x_elk_direct_gap = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Estimated fundamental direct gap final
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_direct_gap'))
+
+ x_elk_indirect_gap = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ Estimated fundamental indirect gap final
+ ''',
+ a_legacy=LegacyDefinition(name='x_elk_indirect_gap'))
+
+
+m_package.__init_metainfo__()