dpgen init_bulk parameters

Note

One can load, modify, and export the input file by using our effective web-based tool DP-GUI online or hosted using the command line interface dpgen gui. All parameters below can be set in DP-GUI. By clicking “SAVE JSON”, one can download the input file.

init_bulk_jdata:

type: dict

argument path: init_bulk_jdata

Generate initial data for bulk systems.

stages:

type: list[int]

argument path: init_bulk_jdata/stages

Stages for init_bulk.

elements:

type: list[str]

argument path: init_bulk_jdata/elements

Atom types.

potcars:

type: list[str], optional

argument path: init_bulk_jdata/potcars

Path of POTCAR.

cell_type:

type: str, optional

argument path: init_bulk_jdata/cell_type

Specifying which typical structure to be generated. Options include fcc, hcp, bcc, sc, diamond.

super_cell:

type: list[int]

argument path: init_bulk_jdata/super_cell

Size of supercell.

from_poscar:

type: bool, optional, default: False

argument path: init_bulk_jdata/from_poscar

Deciding whether to use a given poscar as the beginning of relaxation. If it’s true, keys (cell_type, latt) will be aborted. Otherwise, these two keys are necessary.

from_poscar_path:

type: str, optional

argument path: init_bulk_jdata/from_poscar_path

Path of POSCAR for VASP or STRU for ABACUS. Necessary if from_poscar is true.

relax_incar:

type: str, optional

argument path: init_bulk_jdata/relax_incar

Path of INCAR for VASP or INPUT for ABACUS for relaxation in VASP. Necessary if stages include 1.

md_incar:

type: str, optional

argument path: init_bulk_jdata/md_incar

Path of INCAR for VASP or INPUT for ABACUS for MD in VASP. Necessary if stages include 3.

scale:

type: list[float]

argument path: init_bulk_jdata/scale

Scales for isotropic transforming cells.

skip_relax:

type: bool

argument path: init_bulk_jdata/skip_relax

If it’s true, you may directly run stage 2 (perturb and scale) using an unrelaxed POSCAR.

pert_numb:

type: int

argument path: init_bulk_jdata/pert_numb

Number of perturbations for each scaled (key scale) POSCAR.

pert_box:

type: float

argument path: init_bulk_jdata/pert_box

Anisotropic Perturbation for cells (independent changes of lengths of three box vectors as well as angel among) in decimal formats. 9 elements of the 3x3 perturbation matrix will be randomly sampled from a uniform distribution (default) in the range [-pert_box, pert_box]. Such a perturbation matrix adds the identity matrix gives the actual transformation matrix for this perturbation operation.

pert_atom:

type: float

argument path: init_bulk_jdata/pert_atom

Perturbation of atom coordinates (Angstrom). Random perturbations are performed on three coordinates of each atom by adding values randomly sampled from a uniform distribution in the range [-pert_atom, pert_atom].

md_nstep:

type: int

argument path: init_bulk_jdata/md_nstep

Steps of AIMD in stage 3. If it’s not equal to settings via NSW in md_incar, DP-GEN will follow NSW.

coll_ndata:

type: int

argument path: init_bulk_jdata/coll_ndata

Maximal number of collected data.

type_map:

type: list[str], optional

argument path: init_bulk_jdata/type_map

The indices of elements in deepmd formats will be set in this order.

Depending on the value of init_fp_style, different sub args are accepted.

init_fp_style:

type: str (flag key), default: VASP

argument path: init_bulk_jdata/init_fp_style

possible choices: VASP, ABACUS

First-principle software. If this key is absent.

• VASP: No more parameters is needed to be added.

• ABACUS: ABACUS

When init_fp_style is set to VASP:

No more parameters is needed to be added.

When init_fp_style is set to ABACUS:

ABACUS

relax_kpt:

type: str, optional

argument path: init_bulk_jdata[ABACUS]/relax_kpt

Path of KPT file for relaxation in stage 1. Only useful if init_fp_style is “ABACUS”.

md_kpt:

type: str, optional

argument path: init_bulk_jdata[ABACUS]/md_kpt

Path of KPT file for MD simulations in stage 3. Only useful if init_fp_style is “ABACUS”.

atom_masses:

type: list[float], optional

argument path: init_bulk_jdata[ABACUS]/atom_masses

List of atomic masses of elements. The order should be the same as Elements. Only useful if init_fp_style is “ABACUS”.