.. _atomic:

[Atomic]: Radial-mesh and atomic solver
===========================================

Parameters of the radial mesh and the atomic solver.

.. tabularcolumns:: |C|C|C|L|

+-------------------+-----------------------+---------+-------------------------------------------------------------+
| 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`)       |
+-------------------+-----------------------+---------+-------------------------------------------------------------+