5.2. [solver] section

Specify solver parameters (first-principles calculation) such as solver type (VASP, QE, …), path to solver, directory with invariant input file. The example is shown as follows:

[solver]
type = 'vasp'
path = './vasp'
base_input_dir = './baseinput'
perturb = 0.1

5.2.1. Input Format

Specify a keyword and its value in the form keyword = value. Comments can also be entered by adding # (Subsequent characters are ignored).

5.2.2. Keywords

  • type

Format : str

Description : Specify the solver type (OpenMX, QE, VASP).

  • path

Format : str

Description : Specify the path to the solver.

  • base_input_dir

Format : str

Description : Specify the path to the base input file.

  • perturb

Format : float

Description : If a structure with good symmetry is input, structure optimization tends to stop at the saddle point. In order to avoid this, an initial structure is formed by randomly displacing each atom in proportion to this parameter. It can also be set to 0.0 or false. Default value = 0.0.