[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) |