CIF_DFT
Version: 0.32.0 (2023-11-16)
- DFT_XC_FUNCTIONAL
- DFT_BASISSET
- DFT_ATOM_BASISSET
- DFT_BZ_INTEGRATION
- _dft_BZ_integration_method
- _dft_BZ_integration_method_other
- _dft_BZ_integration_citation_id
- _dft_BZ_integration_grid_type
- _dft_BZ_integration_grid_X
- _dft_BZ_integration_grid_Y
- _dft_BZ_integration_grid_Z
- _dft_BZ_integration_grid_IBZ_points
- _dft_BZ_integration_grid_dens_X
- _dft_BZ_integration_grid_dens_Y
- _dft_BZ_integration_grid_dens_Z
- _dft_BZ_integration_grid_shift_X
- _dft_BZ_integration_grid_shift_Y
- _dft_BZ_integration_grid_shift_Z
- _dft_BZ_integration_Froyen_map
- _dft_BZ_integration_smearing_method
- _dft_BZ_integration_smearing_method_other
- _dft_BZ_integration_smearing_width
- _dft_BZ_integration_MP_order
- _dft_BZ_integration_energy_conv
- DFT_CELL_SETTINGS
- DFT_BZ_INTEGRATION_GRID_IBZ_POINT
- DFT_PSEUDOPOTENTIAL
- DFT_KINETIC_ENERGY_CUTOFF
- DFT_ENERGY
- DFT_CELL_MAGN
- DFT_CELL_CONV
- DFT_ATOM_TYPE
- _dft_atom_type_valence_electrons
- _dft_atom_type_valence_configuration
- _dft_atom_type_nuclear_charge
- _dft_atom_type_magn_moment
- _dft_atom_type_magn_spin_moment
- _dft_atom_type_magn_orbital_moment
- _dft_atom_type_occupation
- _dft_atom_type_radius
- _dft_atom_type_coulomb_U
- _dft_atom_type_coulomb_J
- _dft_atom_relax_force_conv
- _dft_atom_relax_energy_conv
- _dft_atom_type_double_count
- _dft_atom_type_DMFT_solver
- DFT_ALLOY
- DFT_CALC_PROPERTY
- _dft_lattice_energy
- _dft_bulk_modulus
- _dft_stiffness_tensor_11
- _dft_stiffness_tensor_12
- _dft_stiffness_tensor_13
- _dft_stiffness_tensor_14
- _dft_stiffness_tensor_15
- _dft_stiffness_tensor_16
- _dft_stiffness_tensor_22
- _dft_stiffness_tensor_23
- _dft_stiffness_tensor_24
- _dft_stiffness_tensor_25
- _dft_stiffness_tensor_26
- _dft_stiffness_tensor_33
- _dft_stiffness_tensor_34
- _dft_stiffness_tensor_35
- _dft_stiffness_tensor_36
- _dft_stiffness_tensor_44
- _dft_stiffness_tensor_45
- _dft_stiffness_tensor_46
- _dft_stiffness_tensor_55
- _dft_stiffness_tensor_56
- _dft_stiffness_tensor_66
- _dft_band_gap
- _dft_dielectric_constant
DFT_XC_FUNCTIONAL
Data items in this category describe the exchange-correlation (XC) functional.
_dft_XC_functional_id
XC functional ID in the XC functional loop (for mixed functionals). S.G.
_dft_XC_exchange_functional_name
A very comprehensive XC functional list can be found at the NOMAD site:
https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional
Our dictionary should be harmonised with this list.
The corresponding NOMAD metadata entry is 'XC_functional' and 'XC_functional_name'.
S.G. 2016-10-28
_dft_XC_exchange_functional_weight
A proportion (weight) of the particular XC exchange functional for mixed functionals. S.G.
_dft_XC_correlation_functional_name
. . .
_dft_XC_correlation_functional_weight
A proportion (weight) of the particular XC correlation functional for mixed functionals. S.G.
_dft_XC_functional_type
Approximation for exchange-correlation functionals.
Values:
Value | Description |
---|---|
LDA | local-density approximation |
GGA | generalized gradient approximation |
meta-GGA | GGA with the second derivative of electron density |
Hybrid | describe the corresponding functional here |
ACFD-RPA | describe the corresponding functional here |
orbital functionals | describe the corresponding functional here |
exact exchange | describe the corresponding functional here |
vdW-DF | as proposed by Dion et al. (2004) |
LDA/GGA+U/DMFT | describe the corresponding functional here |
orbital polarization | describe the corresponding functional here |
other | functional not one of the mentioned above |
_dft_XC_functional_type_other_name
Custom name of the functional if _dft_XC_functional_type data item value is given as 'other'.
_dft_XC_functional_citation_id
A reference to the citation describing the XC functional in the _citation_... category loop
DFT_BASISSET
Data items to describe the basis set used in the computation.
_dft_basisset_type
Type of the basis set used in the computation.
Should be the same data item as in http://www.xml-cml.org/dictionary/compchem/#basisSet. This corresponds to the "basisSetType" in the EMSL schema. Valid values are from the http://www.xml-cml.org/dictionary/compchem/ are:
orbital
dftorb
dftxfit
dftcfit
periodic
ecporb
spinorb
polarization
diffuse
tight
rydberg
Q: how plane wave basis set is encoded? (S.G.)
Values:
Value | Description |
---|---|
plane-wave | DFT; covered by the items below? S.G. |
orbital | from [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet) |
dftorb | from [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet) |
dftxfit | from [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet) |
dftcfit | from [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet) |
periodic | from [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet) |
ecporb | from [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet) |
spinorb | from [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet) |
polarization | from [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet) |
diffuse | from [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet) |
tight | from [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet) |
rydberg | from [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet) |
daubechies | from [http://www.etsf.eu/system/files/SpecFFETSF_v3.3.pdf](http://www.etsf.eu/system/files/SpecFFETSF_v3.3.pdf) |
_dft_basisset_energy_conv
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE Energy measured in eV (electron-volts).
Units: electron_volts
_dft_basisset_citation_id
A reference to the citation describing the basis set in the _citation_... category loop
_dft_basisset_database_name
A name of a database where the basis set comes from, e.g. "EMSL Basis Set Exchange"
_dft_basisset_database_abbrev
A name of a database where the basis set comes from, e.g. "BSE"
_dft_basisset_database_code
A unique stable code (identifier, key) assigned to the basis set by a database.
_dft_basisset_database_URI
A stable URI of the Basis set database landing page.
_dft_basisset_URI
A stable URI at which specific basis set can be retrieved.
_dft_basisset_database_citation_id
A reference to the citation describing the basis set database in the _citation_... category loop.
DFT_ATOM_BASISSET
Data items to describe per-atom basis sets used in the computation.
_dft_atom_basisset
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
_dft_atom_basisset_type
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
_dft_atom_basisset_energy_conv
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
In eV.
Units: electron_volts
_dft_atom_basisset_citation_id
A reference to the citation describing the atom basis set in the _citation_... category loop
DFT_BZ_INTEGRATION
Data items to describe the integration of Brillouin zone (BZ).
_dft_BZ_integration_method
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
Values:
Value | Description |
---|---|
simple sampling | describe the corresponding method here |
linear tetrahedron | describe the corresponding method here |
weighted tetrahedron | describe the corresponding method here |
Monkhorst-Pack | As described in: Monkhorst, H. J. & Pack, J. D. Special points for Brillouin-zone integrations Phys. Rev. B, American Physical Society, 1976, 13, 5188-5192 |
other | Description is provided in _dft_BZ_integration_method_other |
_dft_BZ_integration_method_other
Description of used BZ integration method if different from enumeration values of _dft_BZ_integration_method.
_dft_BZ_integration_citation_id
A reference to the citation describing the BZ integration method in the _citation_... category loop
_dft_BZ_integration_grid_type
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
_dft_BZ_integration_grid_X
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
_dft_BZ_integration_grid_Y
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
_dft_BZ_integration_grid_Z
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
_dft_BZ_integration_grid_IBZ_points
Number of points in irreducible BZ. (Please expand the explanation, especially for non-specialists).
_dft_BZ_integration_grid_dens_X
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
_dft_BZ_integration_grid_dens_Y
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
_dft_BZ_integration_grid_dens_Z
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
_dft_BZ_integration_grid_shift_X
Shift of the integration grid to the given direction. Value is given as a fraction of reciprocal lattice vector.
Examples:
Value | Description |
---|---|
| Integration grid is shifted by half of reciprocal cell vectors X and Y. |
_dft_BZ_integration_grid_shift_Y
Shift of the integration grid to the given direction. Value is given as a fraction of reciprocal lattice vector.
Examples:
Value | Description |
---|---|
| Integration grid is shifted by half of reciprocal cell vectors X and Y. |
_dft_BZ_integration_grid_shift_Z
Shift of the integration grid to the given direction. Value is given as a fraction of reciprocal lattice vector.
Examples:
Value | Description |
---|---|
| Integration grid is shifted by half of reciprocal cell vectors X and Y. |
_dft_BZ_integration_Froyen_map
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
_dft_BZ_integration_smearing_method
The used BZ integration smearing method.
Values:
Value | Description |
---|---|
Gaussian | Approximation with Gaussian distribution. |
Fermi-Dirac | Approximation with Fermi-Dirac function. |
Methfessel-Paxton | As described in: Methfessel, M. & Paxton, A. T. High-precision sampling for Brillouin-zone integration in metals Phys. Rev. B, American Physical Society, 1989, 40, 3616-3621 |
Marzari-Vanderbilt | As described in: Marzari, N.; Vanderbilt, D.; De Vita, A. & Payne, M. C. Thermal Contraction and Disordering of the Al(110) Surface Phys. Rev. Lett., American Physical Society, 1999, 82, 3296-3299 |
other | Description is provided in _dft_BZ_integration_smearing_method_other. |
_dft_BZ_integration_smearing_method_other
Description of used BZ integration smearing method if different from enumeration values of _dft_BZ_integration_smearing_method.
_dft_BZ_integration_smearing_width
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
_dft_BZ_integration_MP_order
Order of Methfessel-Paxton approximation, see PRB 40, 3616 (1989) and http://www.hector.ac.uk/cse/distributedcse/reports/conquest/conquest/node6.html for reference.
_dft_BZ_integration_energy_conv
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
DFT_CELL_SETTINGS
Miscellaneous settings of the calculation.
_dft_cell_pressure
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
Units: kilopascals
_dft_cell_periodic_BC_X
Specifies whether periodic boundary conditions were used along each of the unit cell axes.
Values:
Value | Description |
---|---|
true | Boundary condition is periodic in the given direction. |
t | Same as "true" |
false | Boundary condition is NOT periodic in the given direction (i.e. the structure is finite in this direction). |
f | Same as "false" |
_dft_cell_periodic_BC_Y
Specifies whether periodic boundary conditions were used along each of the unit cell axes.
Values:
Value | Description |
---|---|
true | Boundary condition is periodic in the given direction. |
t | Same as "true" |
false | Boundary condition is NOT periodic in the given direction (i.e. the structure is finite in this direction). |
f | Same as "false" |
_dft_cell_periodic_BC_Z
Specifies whether periodic boundary conditions were used along each of the unit cell axes.
Values:
Value | Description |
---|---|
true | Boundary condition is periodic in the given direction. |
t | Same as "true" |
false | Boundary condition is NOT periodic in the given direction (i.e. the structure is finite in this direction). |
f | Same as "false" |
_dft_cell_valence_electrons
Total number of electrons in calculation.
_dft_core_electrons
Total number of core electrons in calculation
DFT_BZ_INTEGRATION_GRID_IBZ_POINT
Data items in this category describe the irreducible Brillouin zone (IBZ).
_dft_BZ_integration_grid_IBZ_point_id
A unique identifier (primary key) of an irreducible BZ point in a loop.
_dft_BZ_integration_grid_IBZ_point_X
Coordinates of irreducible BZ points in relative coordinates of the reciprocal lattice vectors.
_dft_BZ_integration_grid_IBZ_point_Y
Coordinates of irreducible BZ points in relative coordinates of the reciprocal lattice vectors.
_dft_BZ_integration_grid_IBZ_point_Z
Coordinates of irreducible BZ points in relative coordinates of the reciprocal lattice vectors.
_dft_BZ_integration_grid_IBZ_point_weight
Normalized weights of irreducible BZ points.
DFT_PSEUDOPOTENTIAL
Data items to describe used pseudopotentials.
_dft_pseudopotential_atom_type
A reference to the atom type, for which the pseudopotential is used.
_dft_pseudopotential_type
PLEASE ADD HUMAN-READABLE DESCRIPTION HERE L.V. Added by L.V.
Values:
Value | Description |
---|---|
NCPP | norm-conserving pseudopotential |
USPP | ultrasoft pseudopotential |
PAW | projector augmented waves pseudopotential |
other | description should be given in the CIF data item _dft_pseudopotential_type_other_name |
_dft_pseudopotential_type_other_name
Custom name of the pseudopotential if _dft_pseudopotential_type data item value is given as 'other'.
_dft_pseudopotential_citation_id
A reference to the citation describing the pseudopotential in the _citation_... category loop.
DFT_KINETIC_ENERGY_CUTOFF
Data items to describe limits (cutoffs) for kinetic energy that were used in the calculations.
_dft_kinetic_energy_cutoff_wavefunctions
Limit of the maximum kinetic energy for wavefunctions, used to reduce the basis set to a finite size.
Units: electron_volts
_dft_kinetic_energy_cutoff_charge_density
Limit of the maximum kinetic energy for charge density.
Units: electron_volts
_dft_kinetic_energy_cutoff_EEX
Limit of the maximum kinetic energy for exact exchange (EEX) operator, used in EEX-type calculations.
Units: electron_volts
DFT_ENERGY
Data items in this category describe various energy terms.
_dft_cell_energy
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE. Energy given in eV.
S.G.: Is this supposed to be the same as 'total energy'? Will it be compatible with the http://www.xml-cml.org/dictionary/compchem/ "total energy" (ID: totalEnergy) term? If so, maybe we rename this data item to _dft_total_energy?
Units: electron_volts
_dft_kinetic_energy
The kinetic energy part of the Hamiltonian; if periodic boundary conditions are used, should be given for one unit cell as specified by _cell_length_* and _cell_angle_* parameters.
Q: should the nuclei kin. energy be included? Is it ever appreciable? What about vibrational lattice modes (phonons)? (S.G.)
Units: electron_volts
_dft_Coulomb_energy
Should be the same as the CML (ID: coulombEnergy) term, http://www.xml-cml.org/dictionary/compchem/#coulombEnergy.
Units: electron_volts
_dft_correlation_energy
http://www.xml-cml.org/dictionary/compchem/#correlationEnergy (ID: correlationEnergy)
Units: electron_volts
_dft_1e_energy
http://www.xml-cml.org/dictionary/compchem/#e1Energy (ID: e1Energy)
Units: electron_volts
_dft_2e_energy
http://www.xml-cml.org/dictionary/compchem/#e2Energy (ID: e2Energy)
Units: electron_volts
_dft_nuclear_repulsion_energy
http://www.xml-cml.org/dictionary/compchem/#nuclearRepulsionEnergy (ID: nuclearRepulsionEnergy)
Q: is it not included into Coulomb energy? S.G.
Units: electron_volts
_dft_ewald_energy
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE.
Units: electron_volts
_dft_fermi_energy
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE.
Units: electron_volts
_dft_hartree_energy
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE.
Units: electron_volts
DFT_CELL_MAGN
Data items in this category describe the magnetic moments.
_dft_cell_magn_moment
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
Units: bohr_magnetons
_dft_cell_magn_spin_moment
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
_dft_cell_magn_orbital_moment
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
DFT_CELL_CONV
Data items in this category describe convergence criteria.
_dft_cell_energy_conv
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE. Energy given in eV.
Units: electron_volts
_dft_cell_density_conv
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
_dft_cell_potential_conv
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
DFT_ATOM_TYPE
Data items to describe per-atom-type properties of DFT calculations.
_dft_atom_type_valence_electrons
Number of electrons contributed from an atomic type. (Should this be in the _atom_site_... or _atom_type_ linked loop? S.G.)
_dft_atom_type_valence_configuration
PLEASE GIVE A SEMI-FORMAL HUMAN-READABLE DESCRIPTION HERE.
For example, '2s2p' for B-F or '6s6p7s5f' for actinides.
Examples:
Value | Description |
---|---|
2s2p | for B-F |
6s6p7s5f | for actinides |
_dft_atom_type_nuclear_charge
PLEASE ADD A HUMAN-READABLE SEMI-FORMAL DESCRIPTION HERE.
This would be 76 for Os but 26.3 for a VCA calculation for the Slater-Pauling-curve maximum (70/30 Fe/Co).
_dft_atom_type_magn_moment
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE Magnetic moment given in μ_B.
Units: bohr_magnetons
_dft_atom_type_magn_spin_moment
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE Magnetic moment given in μ_B.
Units: bohr_magnetons
_dft_atom_type_magn_orbital_moment
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE Magnetic moment given in μ_B.
Units: bohr_magnetons
_dft_atom_type_occupation
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
_dft_atom_type_radius
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
Radius given in Ångstrøms (Å).
Units: angstroms
_dft_atom_type_coulomb_U
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE Energy given in eV.
Units: electron_volts
_dft_atom_type_coulomb_J
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE Energy given in eV.
Units: electron_volts
_dft_atom_relax_force_conv
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
In eV/Å.
Units: electron_volts_per_angstrom
_dft_atom_relax_energy_conv
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
In eV.
Units: electron_volts
_dft_atom_type_double_count
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
_dft_atom_type_DMFT_solver
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
DFT_ALLOY
Data items to describe modelling of metal alloys.
_dft_alloy_method
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
Values:
Value | Description |
---|---|
VCA | virtual crystal approximation |
CPA | coherent potential approximation |
SQS | special quasirandom structures |
real space recursion | describe the corresponding method here |
other | alloy method not one of the mentioned above |
_dft_alloy_method_other_name
Custom name of the alloy method if _dft_alloy_method data item value is given as 'other'.
_dft_alloy_supercell
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
For such alloy methods that require supercells.
DFT_CALC_PROPERTY
Data items to describe other calculated material properties.
_dft_lattice_energy
Energy of formation of the crystal from infinitely-separated ions, molecules, or atoms.
Units: kilojoules_per_mole
_dft_bulk_modulus
Ratio of the infinitesimal pressure increase to the resulting relative decrease of the volume.
Units: gigapascals
_dft_stiffness_tensor_11
Stiffness tensor matrix.
Units: gigapascals
Default value: '0'
_dft_stiffness_tensor_12
Stiffness tensor matrix.
Units: gigapascals
Default value: '0'
_dft_stiffness_tensor_13
Stiffness tensor matrix.
Units: gigapascals
Default value: '0'
_dft_stiffness_tensor_14
Stiffness tensor matrix.
Units: gigapascals
Default value: '0'
_dft_stiffness_tensor_15
Stiffness tensor matrix.
Units: gigapascals
Default value: '0'
_dft_stiffness_tensor_16
Stiffness tensor matrix.
Units: gigapascals
Default value: '0'
_dft_stiffness_tensor_22
Stiffness tensor matrix.
Units: gigapascals
Default value: '0'
_dft_stiffness_tensor_23
Stiffness tensor matrix.
Units: gigapascals
Default value: '0'
_dft_stiffness_tensor_24
Stiffness tensor matrix.
Units: gigapascals
Default value: '0'
_dft_stiffness_tensor_25
Stiffness tensor matrix.
Units: gigapascals
Default value: '0'
_dft_stiffness_tensor_26
Stiffness tensor matrix.
Units: gigapascals
Default value: '0'
_dft_stiffness_tensor_33
Stiffness tensor matrix.
Units: gigapascals
Default value: '0'
_dft_stiffness_tensor_34
Stiffness tensor matrix.
Units: gigapascals
Default value: '0'
_dft_stiffness_tensor_35
Stiffness tensor matrix.
Units: gigapascals
Default value: '0'
_dft_stiffness_tensor_36
Stiffness tensor matrix.
Units: gigapascals
Default value: '0'
_dft_stiffness_tensor_44
Stiffness tensor matrix.
Units: gigapascals
Default value: '0'
_dft_stiffness_tensor_45
Stiffness tensor matrix.
Units: gigapascals
Default value: '0'
_dft_stiffness_tensor_46
Stiffness tensor matrix.
Units: gigapascals
Default value: '0'
_dft_stiffness_tensor_55
Stiffness tensor matrix.
Units: gigapascals
Default value: '0'
_dft_stiffness_tensor_56
Stiffness tensor matrix.
Units: gigapascals
Default value: '0'
_dft_stiffness_tensor_66
Stiffness tensor matrix.
Units: gigapascals
Default value: '0'
_dft_band_gap
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE
Units: electron_volts
_dft_dielectric_constant
PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE