[LAQA] Section

[LAQA] section is required only if you use LAQA (algo = LAQA)

Name	Value	Default	Description
`nselect_laqa`	int		The number of structures to be selected at once.
`wf`	float	0.1	Weight of the force term.
`ws`	float	10.0	Weight of the stress term.

Info

See also Search algorithms > LAQA

Info

If algo = LAQA, the followings are automatically set in the [option] section.

force_step_flag = True
stress_step_flag = True

Force and stress data are collected step by step. By default, energy and structure data are collected and saved for each selection, at the end of each structure’s optimization run. The number of optimization steps per selection is specified in the calculation code’s input settings, such as nstep in QE or NSW in VASP. The tutorial uses 10 steps per selection. To also collect and save energy and structure data at every step, add the following settings:

[option]
energy_step_flag = True
struc_step_flag = True