PARAMETERS
parameters section [Edit on GitHub]
Keywords
Keyword descriptions
- AUTO_RMT
Type: integer
Default: 1Description: A choice of scaleing muffin-tin radii automatically.
- AW_CUTOFF
Type: real
Default: 0.00000000E+000Description: Cutoff for augmented-wave functions.
- CORE_RELATIVITY
Type: enum
Default: NONEDescription: Type of core-states relativity in full-potential LAPW case.
Valid values:
NONEDIRAC
- DENSITY_TOL
Type: real
Default: 1.00000000E-006Description: Tolerance for the density mixing.
- DFTD3_CORRECTION
Type: logical
Default: F
Lone keyword: TDescription: True if the dft-d3 dispersion correction is applied.
- DFTD4_CORRECTION
Type: logical
Default: F
Lone keyword: TDescription: True if the dft-d4 dispersion correction is applied.
- ELECTRONIC_STRUCTURE_METHOD
Type: enum
Default: FULL_POTENTIAL_LAPWLODescription: Type of electronic structure method.
Valid values:
FULL_POTENTIAL_LAPWLOPSEUDOPOTENTIAL
- ENERGY_TOL
Type: real
Default: 1.00000000E-006Description: Tolerance in total energy change (in units of [Ha]).
- EXTRA_CHARGE
Type: real
Default: 0.00000000E+000Description: Introduce extra charge to the system. Positive charge means extra holes, negative charge - extra electrons.
- FIXED_MAG
Type: real
Default: 0.00000000E+000Description: Fixed magnetic moment
- GAMMA_POINT
Type: logical
Default: F
Lone keyword: TDescription: True if gamma-point (real) version of the PW code is used.
- GK_CUTOFF
Type: real
Default: 0.00000000E+000Description: Cutoff for |G+k| plane-waves in the units of [a.u.^-1].
- HUBBARD_CORRECTION
Type: logical
Default: F
Lone keyword: TDescription: True if Hubbard U correction is applied.
- LMAX_APW
Type: integer
Default: 8Description: Maximum l for APW functions.
- LMAX_POT
Type: integer
Default: 8Description: Maximum l for potential expansion in real spherical harmonics.
- LMAX_RHO
Type: integer
Default: 8Description: Maximum l for density expansion in real spherical harmonics.
- MOLECULE
Type: logical
Default: F
Lone keyword: TDescription: True if this is a molecule calculation.
- NGRIDK
Type: integer[3]
Default: 1 1 1Description: Regular k-point grid for the SCF ground state.
- NN_RADIUS
Type: real
Default: -1.00000000E+000Description: Radius of atom nearest-neighbour cluster.
- NUM_BANDS
Type: integer
Default: -1Description: Number of bands.
- NUM_DFT_ITER
Type: integer
Default: 100Description: Number of SCF iterations.
- NUM_FV_STATES
Type: integer
Default: -1Description: Number of first-variational states.
- NUM_MAG_DIMS
Type: integer
Default: 0Description: Number of dimensions of the magnetization and effective magnetic field vector.
- PRECISION_GS
Type: enum
Default: AUTODescription: The final floating point precision of the ground state DFT calculation (dev options).
Valid values:
AUTOFP32FP64
- PRECISION_HS
Type: enum
Default: FP64Description: The floating point precision of the Hamiltonian subspace matrices.
Valid values:
FP64FP32
- PRECISION_WF
Type: enum
Default: FP64Description: The floating point precision of the Kohn-Sham wave-functions.
Valid values:
FP64FP32
- PW_CUTOFF
Type: real
Default: 0.00000000E+000Description: Cutoff for plane-waves (for density and potential expansion) in the units of [a.u.^-1]
- REDUCE_AUX_BF
Type: real
Default: 0.00000000E+000Description: Reduction of the auxiliary magnetic field at each SCF step.
- SHIFTK
Type: integer[3]
Default: 0 0 0Description: Shift in the k-point grid.
- SMEARING
Type: enum
Default: GAUSSIANDescription: Type of occupancy smearing.
Valid values:
GAUSSIANCOLDFERMI_DIRACGAUSSIAN_SPLINEMETHFESEL_PAXTON
- SMEARING_WIDTH
Type: real
Default: 1.00000000E-002Description: Width of the smearing delta-function in the units of [Ha].
- SO_CORRECTION
Type: logical
Default: F
Lone keyword: TDescription: True if spin-orbit correction is applied.
- USE_IBZ
Type: logical
Default: T
Lone keyword: TDescription: Use irreducible Brillouin zone.
- USE_SCF_CORRECTION
Type: logical
Default: T
Lone keyword: TDescription: True if SCF correction to total energy should be computed.
- USE_SYMMETRY
Type: logical
Default: T
Lone keyword: TDescription: True if symmetry is used.
- VALENCE_RELATIVITY
Type: enum
Default: NONEDescription: Type of valence states relativity in full-potential LAPW case.
Valid values:
NONEKOELLING_HARMONZORAIORA
- VDW_FUNCTIONAL
Type: enum
Default: NONEDescription: Select the Van der Walls functionals corrections type
Valid values:
NONENo VdW correctionFUNC_VDWDFFUNC_VDWDFFUNC_VDWDF2FUNC_VDWDF2FUNC_VDWDFCXFUNC_VDWDFCX
- VEFF_PW_CUTOFF
Type: real
Default: 0.00000000E+000Description: Second cutoff for effective potential expansion in the units of [a.u.^-1]
- XC_DENS_TRE
Type: real
Default: -1.00000000E+000Description: XC density threshold (debug purposes).
- XC_FUNCTIONALS_WEIGHT
Type: real[ ]
Description: Weight associated to each functional.