SETTINGS
settings section [Edit on GitHub]
Keywords
Keyword descriptions
AUTO_ENU_TOL
Type: real
Default: 0.00000000E+000
Description: Tolerance to recompute the LAPW linearisation energies. [Edit on GitHub]
FFT_GRID_SIZE
Type: integer[3]
Default: 0 0 0
Description: Initial dimenstions for the fine-grain FFT grid [Edit on GitHub]
FP32_TO_FP64_RMS
Type: real
Default: 0.00000000E+000
Description: Density RMS tolerance to switch to FP64 implementation. If zero, estimation of iterative solver tolerance is used. [Edit on GitHub]
NPRII_AUG
Type: integer
Default: 20
Description: Point density (in a.u.^-1) for interpolating radial integrals of the augmentation operator [Edit on GitHub]
NPRII_BETA
Type: integer
Default: 20
Description: Point density (in a.u.^-1) for interpolating radial integrals of the beta projectors [Edit on GitHub]
NPRII_RHO_CORE
Type: integer
Default: 20
Description: Point density (in a.u.^-1) for interpolating radial integrals of the core charge density [Edit on GitHub]
NPRII_VLOC
Type: integer
Default: 200
Description: Point density (in a.u.^-1) for interpolating radial integrals of the local part of pseudopotential [Edit on GitHub]
PSEUDO_GRID_CUTOFF
Type: real
Default: 1.00000000E+001
Description: Hard cutoff of the pseudopotential radial grids (a.u.) [Edit on GitHub]
REAL_OCCUPATION_MATRIX
Type: logical
Default: F
Lone keyword: T
Description: Force occupation matrix of DFT+U+V method to be strictly real. [Edit on GitHub]
SHT_COVERAGE
Type: integer
Default: 0
Description: Coverage of sphere in case of spherical harmonics transformation [Edit on GitHub]
SHT_LMAX
Type: integer
Default: -1
Description: Maximum orbital quantum number for which spherical coverage need to be generated. [Edit on GitHub]
SIMPLE_LAPW_RI
Type: logical
Default: F
Lone keyword: T
Description: Simplified calculation of LAPW radial integrals. [Edit on GitHub]
SMOOTH_INITIAL_MAG
Type: logical
Default: F
Lone keyword: T
Description: Use more expensive but more accurate way to compute initial magnetisation in PP-PW case. [Edit on GitHub]
USE_COARSE_FFT_GRID
Type: logical
Default: T
Lone keyword: T
Description: If true, coarse FFT grid is used to apply Hamiltonian and compute charge density from wave-functions. [Edit on GitHub]
XC_USE_LAPL
Type: logical
Default: F
Lone keyword: T
Description: When true, use Laplacian in the expression for GGA; otherwise use divergence of gradient. [Edit on GitHub]