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param_props.json
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param_props.json
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{
"structures": ["confs/std-*"],
"interaction": {
"type": "deepmd",
"model": "frozen_model.pb",
"deepmd_version":"2.1.1",
"type_map": {"Mo": 0}
},
"properties": [
{
"type": "eos",
"skip": false,
"vol_start": 0.6,
"vol_end": 1.4,
"vol_step": 0.4,
"cal_setting": {"etol": 0,
"ftol": 1e-10}
},
{
"type": "elastic",
"skip": false,
"norm_deform": 1e-2,
"shear_deform": 1e-2,
"cal_setting": {"etol": 0,
"ftol": 1e-10}
},
{
"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": "vacancy",
"skip": true,
"supercell": [2, 2, 2]
},
{
"type": "gamma",
"skip": true,
"plane_miller": [1,2,3],
"slip_direction": [1,1,-1],
"hcp": {
"plane_miller": [0,0,0,1],
"slip_direction": [2,-1,-1,0],
"slip_length": 1
},
"supercell_size": [2,2,100],
"vacuum_size": 15,
"add_fix": ["true","true","false"],
"n_steps": 10
}
]
}