.. _control:

[Control]: Control parameters
=============================

Various general parameters of the calculation.

.. tabularcolumns:: |\Yc{0.2}|\Yc{0.12}|\Yc{0.1}|\Yl{0.58}|

+-------------------------+-------------+--------------+-------------------------------------------------------------+
| Parameter               |  Type       | Default      |  Description                                                |
+=========================+=============+==============+=============================================================+
| **job_name**            | `<string>`  | NONE         | Mandatory job name                                          |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **job_type**            | `<string>`  | NONE         | Type of calculations: **check**, **sc**, **dos**, **bsf**,  |
|                         |             |              | **atomic**                                                  |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **xc_type**             | `<string>`  | **lda**      | XC functional type: **lda** (or **ca**), **pbe**            |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **spin_polarized**      | `<logical>` | **no**       | Spin polarization: **yes**, **no**                          |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **soft_core**           | `<string>`  | **auto**     | Soft-core (**yes**) or frozen-core (**no**) calculation;    |
|                         |             |              | **auto** selects "soft core" but with a more efficient      |
|                         |             |              | update of core states                                       |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **restart**             | `<string>`  | **soft**     | Ignore the stored state (**force**), preferably start from  |
|                         |             |              | the stored state (**soft**), start from the stored state    |
|                         |             |              | or fail (**forbid**)                                        |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **length_unit**         | `<string>`  | **au**       | Input length units: **A** or **AA**                         |
|                         |             |              | (for :math:`\AA`), **au** for atomic units                  |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **energy_unit**         | `<string>`  | **Ry**       | Input energy units: **eV**, **Ry**, or **Ha**               |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **temperature**         | `<float>`   | 0.0          | Electronic temperature in K                                 |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **max_iter**            | `<integer>` | 100          | Maximum number of DFT self-consistent iterations            |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **max_lin_iter**        | `<integer>` | 31           | Maximum number of small (linear) iterations                 |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **n_init_iter**         | `<integer>` | 5            | Number of initial warm-up iterations (cf. `init_chd_mix`)   |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **max_cpa_iter**        | `<integer>` | 7            | Maximum number of CPA iterations                            |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **etot_tol**            | `<float>`   | 1e-6         | Error tolerance for the convergence of the total energy     |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **chd_tol**             | `<float>`   | 1e-4         | Error tolerance for the convergence of the charge density   |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **spd_tol**             | `<float>`   | 1e-4         | Error tolerance for the convergence of the spin density     |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **ef_tol**              | `<float>`   | 1e-8         | Error tolerance for the convergence of the Fermi level      |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **cpa_tol**             | `<float>`   | 1e-6         | Error tolerance for the convergence of the CPA coherent     |
|                         |             |              | potential                                                   |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **sym_tol**             | `<float>`   | 1e-6         | Error tolerance for the symmetry determination and checks   |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **pot_mix**             | `<float>`   | 0.9          | Linear mixing parameter for the KS potential                |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **ef_mix**              | `<float>`   | 0.9          | Linear mixing parameter for the Fermi level                 |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **kappa_correction**    | `<logical>` | **no**       | :math:`\kappa`-correction included: **yes**, **no**         |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **log**                 | `<string>`  | NONE         | Logging options: **profile**, **small_iter**, **big_iter**, |
|                         |             |              | **struct**, **scm_details**, **fermi_search**, **cpa**,     |
|                         |             |              | **cpa_details**, **debug**, **energy**                      |
+-------------------------+-------------+--------------+-------------------------------------------------------------+
| **chd_mixing**          |  `<block>`  |              | Parameters of charge and spin density mixing                |
+-------------------------+-------------+--------------+-------------------------------------------------------------+

------

**chd_mixing** block defines charge and spin density mixing parameters as follows:

.. code-block:: ini

    chd_mixing =
        chd_type = ...
        chd_params = ...

Note that the parameter block must be *indented* with respect to the keyword.

The available density mixing paramters are

-----

.. tabularcolumns:: |\Yc{0.15}|\Yc{0.15}|\Yc{0.15}|\Yl{0.55}|

+-------------------+-------------+--------------+-------------------------------------------------------------+
| **chd_type**      | `<string>`  | **anderson** | Type of the charge density mixer: **linear**, **anderson**, |
|                   |             |              | **none** (means no mixing is done: not recommended)         |
+-------------------+-------------+--------------+-------------------------------------------------------------+
| **chd_params**    | `<array>`   | 2, 0.01      | Mixer parameters: [:math:`\alpha`] for **linear**,          |
|                   |             |              | [`order`, :math:`\beta`] for **anderson**                   |
+-------------------+-------------+--------------+-------------------------------------------------------------+
| **spd_type**      | `<string>`  | **none**     | Type of the spin density mixer: **linear**, **anderson**,   |
|                   |             |              | **none** (implies combined mixing with the charge density)  |
+-------------------+-------------+--------------+-------------------------------------------------------------+
| **spd_params**    | `<array>`   | 0.1          | Mixer parameters: [:math:`\alpha`] for **linear**,          |
|                   |             |              | [`order`, :math:`\beta`] for **anderson**                   |
+-------------------+-------------+--------------+-------------------------------------------------------------+
| **init_chd_mix**  | `<float>`   | 0.01         | Coefficient of the linear charge density mixer during       |
|                   |             |              | the initial warm-up iterations (see `n_init_iter`)          |
+-------------------+-------------+--------------+-------------------------------------------------------------+
| **init_spd_mix**  | `<float>`   | 0.01         | Coefficient of the linear spin density mixer during         |
|                   |             |              | the initial warm-up iterations (see `n_init_iter`)          |
+-------------------+-------------+--------------+-------------------------------------------------------------+

------

Notes:
******

    - string values are case insensitive

    - logical values **yes** and **no** have aliases **true** and **false**, respectively

    - array values can be separated by whitespace, commas are optional and used
      in the documentation for convenience

    - square brackets for array values, `[val1, val2, ...]`, are used in the documentation
      for clarity and should not be used in the input file