cif_dft.dic

Version: 0.031 (2019-05-14)

  1. cif_dft.dic
    1. DFT_XC_FUNCTIONAL
      1. _dft_XC_functional_id
      2. _dft_XC_exchange_functional_name
      3. _dft_XC_exchange_functional_weight
      4. _dft_XC_correlation_functional_name
      5. _dft_XC_correlation_functional_weight
      6. _dft_XC_functional_type
      7. _dft_XC_functional_type_other_name
      8. _dft_XC_functional_citation_id
    2. DFT_BASISSET
      1. _dft_basisset_type
      2. _dft_basisset_energy_conv
      3. _dft_basisset_citation_id
      4. _dft_basisset_database_name
      5. _dft_basisset_database_abbrev
      6. _dft_basisset_database_code
      7. _dft_basisset_database_URI
      8. _dft_basisset_URI
      9. _dft_basisset_database_citation_id
    3. DFT_ATOM_BASISSET
      1. _dft_atom_basisset
      2. _dft_atom_basisset_type
      3. _dft_atom_basisset_energy_conv
      4. _dft_atom_basisset_citation_id
    4. DFT_BZ_INTEGRATION
      1. _dft_BZ_integration_method
      2. _dft_BZ_integration_method_other
      3. _dft_BZ_integration_citation_id
      4. _dft_BZ_integration_grid_type
      5. _dft_BZ_integration_grid_X
      6. _dft_BZ_integration_grid_IBZ_points
      7. _dft_BZ_integration_grid_dens_X
      8. _dft_BZ_integration_grid_shift_X
      9. _dft_BZ_integration_Froyen_map
      10. _dft_BZ_integration_smearing_method
      11. _dft_BZ_integration_smearing_method_other
      12. _dft_BZ_integration_smearing_width
      13. _dft_BZ_integration_MP_order
      14. _dft_BZ_integration_energy_conv
    5. DFT_CELL_SETTINGS
      1. _dft_cell_pressure
      2. _dft_cell_periodic_BC_X
      3. _dft_cell_valence_electrons
      4. _dft_core_electrons
    6. DFT_BZ_INTEGRATION_GRID_IBZ_POINT
      1. _dft_BZ_integration_grid_IBZ_point_id
      2. _dft_BZ_integration_grid_IBZ_point_X
      3. _dft_BZ_integration_grid_IBZ_point_weight
    7. DFT_PSEUDOPOTENTIAL
      1. _dft_pseudopotential_atom_type
      2. _dft_pseudopotential_type
      3. _dft_pseudopotential_type_other_name
      4. _dft_pseudopotential_citation_id
    8. DFT_KINETIC_ENERGY_CUTOFF
      1. _dft_kinetic_energy_cutoff_wavefunctions
      2. _dft_kinetic_energy_cutoff_charge_density
      3. _dft_kinetic_energy_cutoff_EEX
    9. DFT_ENERGY
      1. _dft_cell_energy
      2. _dft_kinetic_energy
      3. _dft_Coulomb_energy
      4. _dft_correlation_energy
      5. _dft_1e_energy
      6. _dft_2e_energy
      7. _dft_nuclear_repulsion_energy
      8. _dft_ewald_energy
      9. _dft_fermi_energy
      10. _dft_hartree_energy
    10. DFT_CELL_MAGN
      1. _dft_cell_magn_moment
      2. _dft_cell_magn_spin_moment
      3. _dft_cell_magn_orbital_moment
    11. DFT_CELL_CONV
      1. _dft_cell_energy_conv
      2. _dft_cell_density_conv
      3. _dft_cell_potential_conv
    12. DFT_ATOM_TYPE
      1. _dft_atom_type_valence_electrons
      2. _dft_atom_type_valence_configuration
      3. _dft_atom_type_nuclear_charge
      4. _dft_atom_type_magn_moment
      5. _dft_atom_type_magn_spin_moment
      6. _dft_atom_type_magn_orbital_moment
      7. _dft_atom_type_occupation
      8. _dft_atom_type_radius
      9. _dft_atom_type_coulomb_U
      10. _dft_atom_type_coulomb_J
      11. _dft_atom_relax_force_conv
      12. _dft_atom_relax_energy_conv
      13. _dft_atom_type_double_count
      14. _dft_atom_type_DMFT_solver
    13. DFT_ALLOY
      1. _dft_alloy_method
      2. _dft_alloy_method_other_name
      3. _dft_alloy_supercell
    14. DFT_CALC_PROPERTY
      1. _dft_lattice_energy
      2. _dft_bulk_modulus
      3. _dft_stiffness_tensor_11
      4. _dft_band_gap
      5. _dft_dielectric_constant

DFT_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:

ValueDescription
LDAlocal-density approximation
GGAgeneralized gradient approximation
meta-GGAGGA with the second derivative of electron density
Hybriddescribe the corresponding functional here
ACFD-RPAdescribe the corresponding functional here
orbital functionalsdescribe the corresponding functional here
exact exchangedescribe the corresponding functional here
vdW-DFas proposed by Dion et al. (2004)
LDA/GGA+U/DMFTdescribe the corresponding functional here
orbital polarizationdescribe the corresponding functional here
otherfunctional 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:

ValueDescription
plane-waveDFT; covered by the items below? S.G.
orbitalfrom [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet)
dftorbfrom [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet)
dftxfitfrom [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet)
dftcfitfrom [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet)
periodicfrom [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet)
ecporbfrom [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet)
spinorbfrom [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet)
polarizationfrom [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet)
diffusefrom [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet)
tightfrom [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet)
rydbergfrom [http://www.xml-cml.org/dictionary/compchem/#basisSet](http://www.xml-cml.org/dictionary/compchem/#basisSet)
daubechiesfrom [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

_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:

ValueDescription
simple samplingdescribe the corresponding method here
linear tetrahedrondescribe the corresponding method here
weighted tetrahedrondescribe the corresponding method here
Monkhorst-PackAs described in: Monkhorst, H. J. & Pack, J. D. Special points for Brillouin-zone integrations Phys. Rev. B, American Physical Society, 1976, 13, 5188-5192
otherDescription 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_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_shift_X

Shift of the integration grid to the given direction. Value is given as a fraction of reciprocal lattice vector.

_dft_BZ_integration_Froyen_map

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

_dft_BZ_integration_smearing_method

Values:

ValueDescription
GaussianApproximation with Gaussian distribution.
Fermi-DiracApproximation with Fermi-Dirac function.
Methfessel-PaxtonAs 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-VanderbiltAs 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
otherDescription 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

_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:

ValueDescription
trueBoundary condition is periodic in the given direction.
tSame as "true"
falseBoundary condition is NOT periodic in the given direction (i.e. the structure is finite in this direction).
fSame 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

_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_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:

ValueDescription
NCPPnorm-conserving pseudopotential
USPPultrasoft pseudopotential
PAWprojector augmented waves pseudopotential
otherdescription 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

_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

_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

_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.

_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: Angstroems

_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 Angstroem

_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:

ValueDescription
VCAvirtual crystal approximation
CPAcoherent potential approximation
SQSspecial quasirandom structures
real space recursiondescribe the corresponding method here
otheralloy 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

_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

_dft_band_gap

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

Units: electronvolts

_dft_dielectric_constant

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE