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",
        "deepmd_version":"1.2.0",
        "type_map":     {"Al": 0}
    },
    "properties": [
        {
         "type":         "eos",
         "vol_start":    0.9,
         "vol_end":      1.1,
         "vol_step":     0.01
        },
        {
         "type":         "elastic",
         "norm_deform":  2e-2,
         "shear_deform": 5e-2
        },
        {
         "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"
        }
        ]
}

Universal key words for properties

Key words	data structure	example	description
type	String	"eos"	specifying the property type
skip	Boolean	true	whether to skip current property or not
start_confs_path	String	"../vasp/confs"	starting 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 for lammps
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 and vol_end as absolute volume or not (as relative volume), default = false

Key words for Elastic

Key words	data structure	example	description
norm_deform	Float	2e-2	specifying the deformation in xx, yy, zz, default = 2e-3
shear_deform	Float	5e-2	specifying the deformation in other directions, default = 5e-3

Key words for Vacancy

Key words	data structure	example	description
supercell	Lisf 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	Lisf of String	["Al"]	the element to be inserted
supercell	Lisf 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

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