APEX/examples/lammps_demo/param_joint.json at main · RuokeYE/APEX · GitHub

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{
    "structures":            ["confs/std-bcc"],
    "interaction": {
            "type":           "deepmd",
            "model":          "frozen_model.pb",
            "type_map":       {"Mo": 0}
	},
    "relaxation": {
            "cal_setting":   {"etol":       0,
                              "ftol":     1e-10,
                              "maxiter":   5000,
                              "maximal":  500000}
	},
    "properties": [
        {
         "type":         "eos",
         "skip":         false,
         "vol_start":    0.6,
         "vol_end":      1.4,
         "vol_step":     0.05,
	  "cal_setting":  {"etol": 0,
                         "ftol": 1e-10}
        },
        {
         "type":         "elastic",
         "norm_deform":  1e-2,
         "shear_deform": 1e-2,
	 "cal_setting":  {"etol": 0,
                         "ftol": 1e-10}
        },
        {
         "type":         "vacancy",
         "skip":         true,
         "supercell":   [2, 2, 2]
        },

	{
         "type":           "surface",
         "skip":         true,
         "min_slab_size":  10,
         "min_vacuum_size":11,
         "max_miller":     2,
         "cal_type":       "static"
        },
	{
         "type":         "interstitial",
         "skip":         true,
         "supercell":   [2, 2, 2],
         "insert_ele":  ["Mo"]
        },
	{
	  "type":            "gamma",
	  "skip":            true,
      "plane_miller":    [1,1,0],
      "slip_direction":  [-1,1,1],
	  "hcp": {
        	"plane_miller":    [0,0,0,1],
        	"slip_direction":  [2,-1,-1,0],
            "slip_length": 1
		},
      "supercell_size":   [2,2,50],
      "vacuum_size": 15,
	  "add_fix": ["true","true","false"],
      "n_steps":         20
	},
	{
         "type":         "phonon",
	 "skip":         true,
	 "BAND": "0.0000 0.0000 0.5000  0.0000 0.0000 0.0000  0.5000 -0.5000 0.5000  0.25000 0.2500 0.2500  0 0 0",
	 "supercell_size":[4,4,4],
	 "PRIMITIVE_AXES": "Auto"
    	}
        ]
}