SETTINGS
settings section [Edit on GitHub]
Keywords
Keyword descriptions
- AUTO_ENU_TOL
Type: real
Default: 0.00000000E+000Description: Tolerance to recompute the LAPW linearisation energies.
- FFT_GRID_SIZE
Type: integer[3]
Default: 0 0 0Description: Initial dimenstions for the fine-grain FFT grid
- FP32_TO_FP64_RMS
Type: real
Default: 0.00000000E+000Description: Density RMS tolerance to switch to FP64 implementation. If zero, estimation of iterative solver tolerance is used.
- NPRII_AUG
Type: integer
Default: 20Description: Point density (in a.u.^-1) for interpolating radial integrals of the augmentation operator
- NPRII_BETA
Type: integer
Default: 20Description: Point density (in a.u.^-1) for interpolating radial integrals of the beta projectors
- NPRII_RHO_CORE
Type: integer
Default: 20Description: Point density (in a.u.^-1) for interpolating radial integrals of the core charge density
- NPRII_VLOC
Type: integer
Default: 200Description: Point density (in a.u.^-1) for interpolating radial integrals of the local part of pseudopotential
- PSEUDO_GRID_CUTOFF
Type: real
Default: 1.00000000E+001Description: Hard cutoff of the pseudopotential radial grids (a.u.)
- RADIAL_GRID
Type: string
Description: Default radial grid for LAPW species.
- REAL_OCCUPATION_MATRIX
Type: logical
Default: F
Lone keyword: TDescription: Force occupation matrix of DFT+U+V method to be strictly real.
- SHT_COVERAGE
Type: integer
Default: 0Description: Coverage of sphere in case of spherical harmonics transformation
- SHT_LMAX
Type: integer
Default: -1Description: Maximum orbital quantum number for which spherical coverage need to be generated.
- SIMPLE_LAPW_RI
Type: logical
Default: F
Lone keyword: TDescription: Simplified calculation of LAPW radial integrals.
- SMOOTH_INITIAL_MAG
Type: logical
Default: F
Lone keyword: TDescription: Use more expensive but more accurate way to compute initial magnetisation in PP-PW case.
- TOL_NE
Type: real
Default: 1.00000000E-002Description: tol_ne in Newton protocol
- USE_COARSE_FFT_GRID
Type: logical
Default: T
Lone keyword: TDescription: If true, coarse FFT grid is used to apply Hamiltonian and compute charge density from wave-functions.
- XC_USE_LAPL
Type: logical
Default: F
Lone keyword: TDescription: When true, use Laplacian in the expression for GGA; otherwise use divergence of gradient.