[Atomic]: Radial-mesh and atomic solverΒΆ

Parameters of the radial mesh and the atomic solver.

Parameter

Type

Default

Description

solver_type

<string>

abm

Type of the atomic solver: abm, abm2, gbs

niter

<integer>

30

Number of iterations for the eigenenergy search

niter_dft

<integer>

50

Number of atomic-DFT iterations

watson_radius

<float>

0.0

Watson-sphere radius (no sphere if zero or negative)

potential_mix

<float>

0.3

Mixing parameter for the atomic potential

rmesh_r1

<float>

0.001

Unscaled initial point of the radial mesh

rmesh_rmax

<float>

20.0

Final point of the radial mesh

rmesh_step

<float>

0.03

Exponential step of the radial mesh

eig_tol

<float>

1e-12

Error tolerance for the eigenenergy convergence

en_tol

<float>

1e-6

Error tolerance for the one-electron energy convergence

pot_tol

<float>

1e-6

Error tolerance for the atomic potential convergence

species

<list of strings>

NONE

List of atomic species (only for job_type = atomic)