SETTINGS

settings section [Edit on GitHub]

Keywords

Keyword descriptions

ALWAYS_UPDATE_WF: logical = T

Lone keyword: T

Update wave-functions in the Davdison solver even if they immediately satisfy the convergence criterion [Edit on GitHub]

AUTO_ENU_TOL: real = 0.00000000E+000

Tolerance to recompute the LAPW linearisation energies. [Edit on GitHub]

FFT_GRID_SIZE: integer[3] = 0 0 0

Initial dimenstions for the fine-grain FFT grid [Edit on GitHub]

FP32_TO_FP64_RMS: real = 0.00000000E+000

Density RMS tolerance to switch to FP64 implementation. If zero, estimation of iterative solver tolerance is used. [Edit on GitHub]

ITSOL_TOL_MIN: real = 1.00000000E-013

Minimum tolerance of the iterative solver. [Edit on GitHub]

ITSOL_TOL_RATIO: real = 0.00000000E+000

Fine control of the empty states tolerance. [Edit on GitHub]

ITSOL_TOL_SCALE: real[2] = 1.00000000E-001 5.00000000E-001

Scaling parameters of the iterative solver tolerance. [Edit on GitHub]

MIN_OCCUPANCY: real = 1.00000000E-014

Minimum occupancy below which the band is treated as being ‘empty’ [Edit on GitHub]

MIXER_RMS_MIN: real = 1.00000000E-016

Minimum value of allowed RMS for the mixer. [Edit on GitHub]

NPRII_AUG: integer = 20

Point density (in a.u.^-1) for interpolating radial integrals of the augmentation operator [Edit on GitHub]

NPRII_BETA: integer = 20

Point density (in a.u.^-1) for interpolating radial integrals of the beta projectors [Edit on GitHub]

NPRII_RHO_CORE: integer = 20

Point density (in a.u.^-1) for interpolating radial integrals of the core charge density [Edit on GitHub]

NPRII_VLOC: integer = 200

Point density (in a.u.^-1) for interpolating radial integrals of the local part of pseudopotential [Edit on GitHub]

RADIAL_GRID: string

Default radial grid for LAPW species. [Edit on GitHub]

SHT_COVERAGE: integer = 0

Coverage of sphere in case of spherical harmonics transformation [Edit on GitHub]