PARAMETERS

parameters section [Edit on GitHub]

Keywords

• AUTO_RMT

• AW_CUTOFF

• CORE_RELATIVITY

• DENSITY_TOL

• ELECTRONIC_STRUCTURE_METHOD

• ENERGY_TOL

• EXTRA_CHARGE

• GAMMA_POINT

• GK_CUTOFF

• HUBBARD_CORRECTION

• LMAX_APW

• LMAX_POT

• LMAX_RHO

• MOLECULE

• NGRIDK

• NN_RADIUS

• NUM_BANDS

• NUM_DFT_ITER

• NUM_FV_STATES

• NUM_MAG_DIMS

• PRECISION_GS

• PRECISION_HS

• PRECISION_WF

• PW_CUTOFF

• REDUCE_AUX_BF

• SHIFTK

• SMEARING

• SMEARING_WIDTH

• SO_CORRECTION

• USE_IBZ

• USE_SCF_CORRECTION

• USE_SYMMETRY

• VALENCE_RELATIVITY

• VDW_FUNCTIONAL

• XC_DENS_TRE

Keyword descriptions

AUTO_RMT: integer = 1

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

AW_CUTOFF: real = 0.00000000E+000

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

CORE_RELATIVITY: enum = NONE

Valid values:

• NONE

• DIRAC

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

DENSITY_TOL: real = 1.00000000E-006

Tolerance for the density mixing. [Edit on GitHub]

ELECTRONIC_STRUCTURE_METHOD: enum = FULL_POTENTIAL_LAPWLO

Valid values:

• FULL_POTENTIAL_LAPWLO

• PSEUDOPOTENTIAL

Type of electronic structure method. [Edit on GitHub]

ENERGY_TOL: real = 1.00000000E-006

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

EXTRA_CHARGE: real = 0.00000000E+000

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

GAMMA_POINT: logical = F

Lone keyword: T

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

GK_CUTOFF: real = 0.00000000E+000

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

HUBBARD_CORRECTION: logical = F

Lone keyword: T

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

LMAX_APW: integer = 8

Maximum l for APW functions. [Edit on GitHub]

LMAX_POT: integer = 8

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

LMAX_RHO: integer = 8

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

MOLECULE: logical = F

Lone keyword: T

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

NGRIDK: integer[3] = 1 1 1

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

NN_RADIUS: real = -1.00000000E+000

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

NUM_BANDS: integer = -1

Number of bands. [Edit on GitHub]

NUM_DFT_ITER: integer = 100

Number of SCF iterations. [Edit on GitHub]

NUM_FV_STATES: integer = -1

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

NUM_MAG_DIMS: integer = 0

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

PRECISION_GS: enum = AUTO

Valid values:

• AUTO

• FP32

• FP64

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

PRECISION_HS: enum = FP64

Valid values:

• FP64

• FP32

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

PRECISION_WF: enum = FP64

Valid values:

• FP64

• FP32

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

PW_CUTOFF: real = 0.00000000E+000

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

REDUCE_AUX_BF: real = 0.00000000E+000

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

SHIFTK: integer[3] = 0 0 0

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

SMEARING: enum = GAUSSIAN

Valid values:

• GAUSSIAN

• COLD

• FERMI_DIRAC

• GAUSSIAN_SPLINE

• METHFESEL_PAXTON

Type of occupancy smearing. [Edit on GitHub]

SMEARING_WIDTH: real = 1.00000000E-002

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

SO_CORRECTION: logical = F

Lone keyword: T

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

USE_IBZ: logical = T

Lone keyword: T

Use irreducible Brillouin zone. [Edit on GitHub]

USE_SCF_CORRECTION: logical = T

Lone keyword: T

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

USE_SYMMETRY: logical = T

Lone keyword: T

True if symmetry is used. [Edit on GitHub]

VALENCE_RELATIVITY: enum = NONE

Valid values:

• NONE

• KOELLING_HARMON

• ZORA

• IORA

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

VDW_FUNCTIONAL: enum = NONE

Valid values:

• NONE No VdW correction

• FUNC_VDWDF FUNC_VDWDF

• FUNC_VDWDF2 FUNC_VDWDF2

• FUNC_VDWDFCX FUNC_VDWDFCX

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

XC_DENS_TRE: real = -1.00000000E+000

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