PARAMETERS

parameters section [Edit on GitHub]

Keywords

Keyword descriptions

AUTO_RMT

🔗

Type: integer
Default: 1

Description: A choice of scaleing muffin-tin radii automatically. [Edit on GitHub]

AW_CUTOFF

🔗

Type: real
Default: 0.00000000E+000

Description: Cutoff for augmented-wave functions. [Edit on GitHub]

CORE_RELATIVITY

🔗

Type: enum
Default: NONE

Description: Type of core-states relativity in full-potential LAPW case. [Edit on GitHub]

Valid values:

  • NONE

  • DIRAC

DENSITY_TOL

🔗

Type: real
Default: 1.00000000E-006

Description: Tolerance for the density mixing. [Edit on GitHub]

DFTD3_CORRECTION

🔗

Type: logical
Default: F
Lone keyword: T

Description: True if the dft-d3 dispersion correction is applied. [Edit on GitHub]

DFTD4_CORRECTION

🔗

Type: logical
Default: F
Lone keyword: T

Description: True if the dft-d4 dispersion correction is applied. [Edit on GitHub]

ELECTRONIC_STRUCTURE_METHOD

🔗

Type: enum
Default: FULL_POTENTIAL_LAPWLO

Description: Type of electronic structure method. [Edit on GitHub]

Valid values:

  • FULL_POTENTIAL_LAPWLO

  • PSEUDOPOTENTIAL

ENERGY_TOL

🔗

Type: real
Default: 1.00000000E-006

Description: Tolerance in total energy change (in units of [Ha]). [Edit on GitHub]

EXTRA_CHARGE

🔗

Type: real
Default: 0.00000000E+000

Description: Introduce extra charge to the system. Positive charge means extra holes, negative charge - extra electrons. [Edit on GitHub]

FIXED_MAG

🔗

Type: real
Default: 0.00000000E+000

Description: Fixed magnetic moment [Edit on GitHub]

GAMMA_POINT

🔗

Type: logical
Default: F
Lone keyword: T

Description: True if gamma-point (real) version of the PW code is used. [Edit on GitHub]

GK_CUTOFF

🔗

Type: real
Default: 0.00000000E+000

Description: Cutoff for |G+k| plane-waves in the units of [a.u.^-1]. [Edit on GitHub]

HUBBARD_CORRECTION

🔗

Type: logical
Default: F
Lone keyword: T

Description: True if Hubbard U correction is applied. [Edit on GitHub]

LMAX_APW

🔗

Type: integer
Default: 8

Description: Maximum l for APW functions. [Edit on GitHub]

LMAX_POT

🔗

Type: integer
Default: 8

Description: Maximum l for potential expansion in real spherical harmonics. [Edit on GitHub]

LMAX_RHO

🔗

Type: integer
Default: 8

Description: Maximum l for density expansion in real spherical harmonics. [Edit on GitHub]

MOLECULE

🔗

Type: logical
Default: F
Lone keyword: T

Description: True if this is a molecule calculation. [Edit on GitHub]

NGRIDK

🔗

Type: integer[3]
Default: 1 1 1

Description: Regular k-point grid for the SCF ground state. [Edit on GitHub]

NN_RADIUS

🔗

Type: real
Default: -1.00000000E+000

Description: Radius of atom nearest-neighbour cluster. [Edit on GitHub]

NUM_BANDS

🔗

Type: integer
Default: -1

Description: Number of bands. [Edit on GitHub]

NUM_DFT_ITER

🔗

Type: integer
Default: 100

Description: Number of SCF iterations. [Edit on GitHub]

NUM_FV_STATES

🔗

Type: integer
Default: -1

Description: Number of first-variational states. [Edit on GitHub]

NUM_MAG_DIMS

🔗

Type: integer
Default: 0

Description: Number of dimensions of the magnetization and effective magnetic field vector. [Edit on GitHub]

PRECISION_GS

🔗

Type: enum
Default: AUTO

Description: The final floating point precision of the ground state DFT calculation (dev options). [Edit on GitHub]

Valid values:

  • AUTO

  • FP32

  • FP64

PRECISION_HS

🔗

Type: enum
Default: FP64

Description: The floating point precision of the Hamiltonian subspace matrices. [Edit on GitHub]

Valid values:

  • FP64

  • FP32

PRECISION_WF

🔗

Type: enum
Default: FP64

Description: The floating point precision of the Kohn-Sham wave-functions. [Edit on GitHub]

Valid values:

  • FP64

  • FP32

PW_CUTOFF

🔗

Type: real
Default: 0.00000000E+000

Description: Cutoff for plane-waves (for density and potential expansion) in the units of [a.u.^-1] [Edit on GitHub]

REDUCE_AUX_BF

🔗

Type: real
Default: 0.00000000E+000

Description: Reduction of the auxiliary magnetic field at each SCF step. [Edit on GitHub]

SHIFTK

🔗

Type: integer[3]
Default: 0 0 0

Description: Shift in the k-point grid. [Edit on GitHub]

SMEARING

🔗

Type: enum
Default: GAUSSIAN

Description: Type of occupancy smearing. [Edit on GitHub]

Valid values:

  • GAUSSIAN

  • COLD

  • FERMI_DIRAC

  • GAUSSIAN_SPLINE

  • METHFESEL_PAXTON

SMEARING_WIDTH

🔗

Type: real
Default: 1.00000000E-002

Description: Width of the smearing delta-function in the units of [Ha]. [Edit on GitHub]

SO_CORRECTION

🔗

Type: logical
Default: F
Lone keyword: T

Description: True if spin-orbit correction is applied. [Edit on GitHub]

USE_IBZ

🔗

Type: logical
Default: T
Lone keyword: T

Description: Use irreducible Brillouin zone. [Edit on GitHub]

USE_SCF_CORRECTION

🔗

Type: logical
Default: T
Lone keyword: T

Description: True if SCF correction to total energy should be computed. [Edit on GitHub]

USE_SYMMETRY

🔗

Type: logical
Default: T
Lone keyword: T

Description: True if symmetry is used. [Edit on GitHub]

VALENCE_RELATIVITY

🔗

Type: enum
Default: NONE

Description: Type of valence states relativity in full-potential LAPW case. [Edit on GitHub]

Valid values:

  • NONE

  • KOELLING_HARMON

  • ZORA

  • IORA

VDW_FUNCTIONAL

🔗

Type: enum
Default: NONE

Description: Select the Van der Walls functionals corrections type [Edit on GitHub]

Valid values:

  • NONE No VdW correction

  • FUNC_VDWDF FUNC_VDWDF

  • FUNC_VDWDF2 FUNC_VDWDF2

  • FUNC_VDWDFCX FUNC_VDWDFCX

VEFF_PW_CUTOFF

🔗

Type: real
Default: 0.00000000E+000

Description: Second cutoff for effective potential expansion in the units of [a.u.^-1] [Edit on GitHub]

XC_DENS_TRE

🔗

Type: real
Default: -1.00000000E+000

Description: XC density threshold (debug purposes). [Edit on GitHub]

XC_FUNCTIONALS_WEIGHT

🔗

Type: real[ ]

Description: Weight associated to each functional. [Edit on GitHub]