SETTINGS

settings section [Edit on GitHub]

Keywords

Keyword descriptions

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]

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]

PSEUDO_GRID_CUTOFF: real = 1.00000000E+001

Hard cutoff of the pseudopotential radial grids (a.u.) [Edit on GitHub]

RADIAL_GRID: string

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

REAL_OCCUPATION_MATRIX: logical = F

Lone keyword: T

Force occupation matrix of DFT+U+V method to be strictly real. [Edit on GitHub]

SHT_COVERAGE: integer = 0

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

SHT_LMAX: integer = -1

Maximum orbital quantum number for which spherical coverage need to be generated. [Edit on GitHub]

SIMPLE_LAPW_RI: logical = F

Lone keyword: T

Simplified calculation of LAPW radial integrals. [Edit on GitHub]

SMOOTH_INITIAL_MAG: logical = F

Lone keyword: T

Use more expensive but more accurate way to compute initial magnetisation in PP-PW case. [Edit on GitHub]

USE_COARSE_FFT_GRID: logical = T

Lone keyword: T

If true, coarse FFT grid is used to apply Hamiltonian and compute charge density from wave-functions. [Edit on GitHub]

XC_USE_LAPL: logical = F

Lone keyword: T

When true, use Laplacian in the expression for GGA; otherwise use divergence of gradient. [Edit on GitHub]