Iterative Solver related Tags

config_convergence - Quantity used to determine when the configuration (electronic structure) is fully constructed.

character; NONE, ENERGY, DENSITY, WAVEFUNCTIONS; DENSITY (config_type = SELF-CONSISTENT)
character; NONE, WAVEFUNCTION; WAVEFUNCTIONS; WAVEFUNCTIONS (config_type = FIXED-HAMILTONIAN)
config_mod; config_obj; cfg%o%cvg_mode
default value used
NONE causes config_steps iterations to be taken in the electronic-structure loop.
ENERGY causes iteration to cease when the cell energy is converged to the energy_tol tag value.
DENSITY causes iteration to cease when the electron density residual is converged to the density_tol tag value.
WAVEFUNCTIONS causes iteration to cease when the wavefunction residuals are converged to the wavefunctions_tol tag value

config_steps - Maximum number of iterations used to converge the electronic structure.

integer; >= 0; 40
config_mod; config_obj; cfg%o%max_steps
default value used

config_type - Type of electronic structure calculation.

character; SELF-CONSISTENT, FIXED-HAMILTONIAN; SELF-CONSISTENT
socorro; NA; NA
default value used
SELF-CONSISTENT invokes a calculation wherein the wavefunctions and the electron density are iterated to consistency
FIXED-HAMILTONIAN invokes a calculation wherein the wavefunctions are determined for a fixed hamiltonian

density_tol - Tolerance for determining convergence when cfg%o%cvg_mode = DENSITY.

real number; > 0.0; 1.0d-8
fields_mod; fields_obj; fd%o%res_norm_tol
default value used
The iterative solver is terminated when the electron-density residual is converged to cfg%o%density_tol

energy_tol - Tolerance for determining convergence when cfgcvg_mode = ENERGY.

real number; > 0.0; 1.0d-6
config_mod; config_obj; cfg%o%energy_tol
default value used
The iterative solver is terminated when the cell energy is converged to cfgenergy_tol

wavefunctions_tol - Tolerance for determining convergence when cfg%o%cvg_mode = WAVEFUNCTIONS.

real number; > 0.0; 1.0d-4
electrons_mod; electrons_obj; el%o%res_norm_tol
default value used
The iterative solver is terminated when the wavefunction residuals are converged to el%o%res_norm_tol

« Mesh control | TOC | Eigensolver »