cif_dft.dic

Version: 0.027 (2018-02-05)

  1. cif_dft.dic
    1. 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
    2. 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_IBZ_points
      6. _dft_BZ_integration_grid_dens_X
      7. _dft_BZ_integration_grid_shift_X
      8. _dft_BZ_integration_Froyen_map
      9. _dft_BZ_integration_smearing_method
      10. _dft_BZ_integration_smearing_method_other
      11. _dft_BZ_integration_smearing_width
      12. _dft_BZ_integration_MP_order
      13. _dft_BZ_integration_energy_conv
    3. 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
    4. DFT_PSEUDOPOTENTIAL
      1. _dft_pseudopotential_atom_type
      2. _dft_pseudopotential_type
      3. _dft_pseudopotential_type_other_name
      4. _dft_pseudopotential_citation_id
    5. DFT_KINETIC_ENERGY_CUTOFF
      1. _dft_kinetic_energy_cutoff_wavefunctions
      2. _dft_kinetic_energy_cutoff_charge_density
      3. _dft_kinetic_energy_cutoff_EEX
    6. 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
    7. DFT_ALLOY
      1. _dft_alloy_method
      2. _dft_alloy_method_other_name
      3. _dft_alloy_supercell

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).

_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_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_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_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.

_dft_kinetic_energy_cutoff_charge_density

Limit of the maximum kinetic energy for charge density.

_dft_kinetic_energy_cutoff_EEX

Limit of the maximum kinetic energy for exact exchange (EEX) operator, used in EEX-type calculations.

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.

_dft_atom_type_magn_spin_moment

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE Magnetic moment given in μ_B.

_dft_atom_type_magn_orbital_moment

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE Magnetic moment given in μ_B.

_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).

_dft_atom_type_coulomb_U

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE Energy given in eV.

_dft_atom_type_coulomb_J

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE Energy given in eV.

_dft_atom_relax_force_conv

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

In eV/Å.

_dft_atom_relax_energy_conv

PLEASE ADD A HUMAN-READABLE DESCRIPTION HERE

In eV.

_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.