Property get started and input examples

Here we take deepmd for example and the input file for other task types is similar.

{
  "structures": [
    "confs/std-*"
  ],
  "interaction": {
    "type": "deepmd",
    "model": "frozen_model.pb",
    "type_map": {
      "Al": 0
    }
  },
  "properties": [
    {
      "type": "eos",
      "vol_start": 0.9,
      "vol_end": 1.1,
      "vol_step": 0.01
    },
    {
      "type": "elastic",
      "norm_deform": 0.01,
      "shear_deform": 0.01
    },
    {
      "type": "vacancy",
      "supercell": [
        3,
        3,
        3
      ],
      "start_confs_path": "../vasp/confs"
    },
    {
      "type": "interstitial",
      "supercell": [
        3,
        3,
        3
      ],
      "insert_ele": [
        "Al"
      ],
      "conf_filters": {
        "min_dist": 1.5
      },
      "cal_setting": {
        "input_prop": "lammps_input/lammps_high"
      }
    },
    {
      "type": "surface",
      "min_slab_size": 10,
      "min_vacuum_size": 11,
      "max_miller": 2,
      "cal_type": "static"
    },
    {
      "type": "gamma",
      "lattice_type": "fcc",
      "miller_index": [
        1,
        1,
        1
      ],
      "displace_direction": [
        1,
        1,
        0
      ],
      "supercell_size": [
        1,
        1,
        10
      ],
      "min_vacuum_size": 10,
      "add_fix": [
        "true",
        "true",
        "false"
      ],
      "n_steps": 20
    }
  ]
}

Universal key words for properties

Key words	data structure	example	description
type	String	“eos”	property type
skip	Boolean	true	whether to skip current property or not
start_confs_path	String	“../vasp/confs”	start from the equilibrium configuration in other path only for the current property type
cal_setting[“input_prop”]	String	“lammps_input/lammps_high”	input commands file
cal_setting[“overwrite_interaction”]	Dict		overwrite the interaction in the interaction part only for the current property type

other parameters in cal_setting and cal_type in relaxation also apply in property.

Key words for EOS

Key words	data structure	example	description
vol_start	Float	0.9	the starting volume related to the equilibrium structure
vol_end	Float	1.1	the biggest volume related to the equilibrium structure
vol_step	Float	0.01	the volume increment related to the equilibrium structure
vol_abs	Boolean	false	whether to treat vol_start, vol_end and vol_step as absolute volume or not (as relative volume), default = false

Key words for Elastic

Key words	data structure	example	description
norm_deform	Float	1e-2	deformation in xx, yy, zz, default = 1e-2
shear_deform	Float	1e-2	deformation in other directions, default = 1e-2

Key words for Vacancy

Key words	data structure	example	description
supercell	List of Int	[3,3,3]	the supercell to be constructed, default = [1,1,1]

Key words for Interstitial

Key words	data structure	example	description
insert_ele	List of String	[“Al”]	the element to be inserted
supercell	List of Int	[3,3,3]	the supercell to be constructed, default = [1,1,1]
conf_filters	Dict	“min_dist”: 1.5	filter out the undesirable configuration
bcc_self	Boolean	false	whether to do the self-interstitial calculations for bcc structures, default = false

Key words for Surface

Key words	data structure	example	description
min_slab_size	Int	10	minimum size of slab thickness
min_vacuum_size	Int	11	minimum size of vacuum width
pert_xz	Float	0.01	perturbation through xz direction used to compute surface energy, default = 0.01
max_miller	Int	2	the maximum miller index, default = 2

Key words for Gamma

Key words	data structure	example	description
lattice_type	String	“fcc”	“bcc” or “fcc” at this stage
miller_index	List of Int	[1,1,1]	slip plane for gamma-line calculation
displace_direction	List of Int	[1,1,0]	slip direction for gamma-line calculation
supercell_size	List of Int	[1,1,10]	the supercell to be constructed, default = [1,1,5]
min_vacuum_size	Int or Float	10	minimum size of vacuum width, default = 20
add_fix	List of String	[‘true’,’true’,’false’]	whether to fix atoms in the direction, default = [‘true’,’true’,’false’] (standard method)
n_steps	Int	20	Number of points for gamma-line calculation, default = 10