Relaxation: get started and input examples

All the property tests should be based on the equilibrium state calcuated either by VASP or LAMMPS. The structure after relaxation is supposed to exist as the file like confs/mp-*/relaxation/CONTCAR and the further property tests would start from this configuration.

An example of the input file for relaxation by VASP:

{
	"structures":	["confs/mp-*","confs/std-*","confs/test-*"],
	"interaction": {
		"type":		"vasp",
		"incar":	"vasp_input/INCAR",
                "potcar_prefix":"vasp_input",
		"potcars":	{"Al": "POTCAR.al", "Mg": "POTCAR.mg"}
	},
	"relaxation": {
               "ediff": 1e-4,
               "ediffg": -0.01,
               "encut": 650,
               "kspacing": 0.1,
               "kgamma": False
	}
}

For VASP relaxation and all the property calculations, the initial INCAR file must be given by user and the package would change the ISIF and NSW parameter according to the property type. Besides, users can also apply the parameter in the relaxation part to make the final changes on INCAR.

An example of the input file for relaxation by LAMMPS:

{
	"structures":	["confs/mp-*","confs/std-*","confs/test-*"],
	"interaction": {
		"type":		"deepmd",
                "model":        "frozen_model.pb",
		"type_map":	{"Al": 0, "Mg": 1}
	},
	"relaxation": {
               "etol": 1e-12,
               "ftol": 1e-6,
               "maxiter": 5000,
               "maximal": 500000,
               "change_box": True
	}
}

For LAMMPS relaxation and all the property calculations, package will help to generate in.lammps file for user automatically according to the property type. Users can also apply the parameter in the relaxation part to make the final changes in the minimize setting (minimize etol fool maxiter maxeval) in in.lammps and change_box means whether to shift the size and shape of the box in minimization. For further information of the LAMMPS relaxation, we refer users to minimize command.