dpgen init_bulk parameters

init_bulk_jdata:
type: dict
argument path: init_bulk_jdata

Generate initial data for bulk systems.

stages:
type: list
argument path: init_bulk_jdata/stages

Stages for init_bulk.

elements:
type: list
argument path: init_bulk_jdata/elements

Atom types.

potcars:
type: list, 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
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
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, 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.

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, 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”.