ITERATIVE_SOLVER
iterative_solver section [Edit on GitHub]
Keywords
Keyword descriptions
CONVERGE_BY_ENERGY
Type: integer
Default: 1
Description: Defines the flavour of the iterative solver. [Edit on GitHub]
EARLY_RESTART
Type: real
Default: 5.00000000E-001
Description: Restart early when the ratio unconverged vs lockable vectors drops below this threshold. [Edit on GitHub]
EMPTY_STATES_TOLERANCE
Type: real
Default: 0.00000000E+000
Description: Additional tolerance for empty states. [Edit on GitHub]
ENERGY_TOLERANCE
Type: real
Default: 1.00000000E-002
Description: Tolerance for the eigen-energy difference \f\( |\epsilon_i^{old} - \epsilon_i^{new} | \f\) [Edit on GitHub]
EXTRA_ORTHO
Type: logical
Default: F
Lone keyword: T
Description: Orthogonalize the new subspace basis functions one more time in order to improve the numerical stability. [Edit on GitHub]
INIT_EVAL_OLD
Type: logical
Default: T
Lone keyword: T
Description: Initialize eigen-values with previous (old) values. [Edit on GitHub]
INIT_SUBSPACE
Type: enum
Default: LCAO
Description: Tell how to initialize the subspace. [Edit on GitHub]
Valid values:
LCAORANDOM
LOCKING
Type: logical
Default: T
Lone keyword: T
Description: Lock eigenvectors of the smallest eigenvalues when they have converged at restart. [Edit on GitHub]
MIN_NUM_RES
Type: integer
Default: 0
Description: Minimum number of residuals to continue iterative diagonalization process. [Edit on GitHub]
MIN_OCCUPANCY
Type: real
Default: 1.00000000E-014
Description: Minimum occupancy below which the band is treated as being ‘empty’ [Edit on GitHub]
MIN_TOLERANCE
Type: real
Default: 1.00000000E-013
Description: Minimum tolerance of the iterative solver. [Edit on GitHub]
NUM_SINGULAR
Type: integer
Default: -1
Description: Number of singular components for the LAPW Davidson solver. [Edit on GitHub]
NUM_STEPS
Type: integer
Default: 20
Description: Number of steps (iterations) of the solver. [Edit on GitHub]
RELATIVE_TOLERANCE
Type: real
Default: 0.00000000E+000
Description: Relative tolerance for the residual L2 norm. (0 means this criterion is effectively not used. [Edit on GitHub]
RESIDUAL_TOLERANCE
Type: real
Default: 1.00000000E-006
Description: Tolerance for the residual L2 norm. [Edit on GitHub]
SUBSPACE_SIZE
Type: integer
Default: 2
Description: Size of the variational subspace is this number times the number of bands. [Edit on GitHub]
TOLERANCE_RATIO
Type: real
Default: 0.00000000E+000
Description: Fine control of the empty states tolerance. [Edit on GitHub]
TOLERANCE_SCALE
Type: real[2]
Default: 1.00000000E-001 5.00000000E-001
Description: Scaling parameters of the iterative solver tolerance. [Edit on GitHub]
TYPE
Type: enum
Default: AUTO
Description: Type of the iterative solver. [Edit on GitHub]
Valid values:
AUTOEXACTDAVIDSON