dpgen init_surf parameters
Note
One can load, modify, and export the input file by using our effective web-based tool DP-GUI. All parameters below can be set in DP-GUI. By clicking “SAVE JSON”, one can download the input file.
- init_surf_jdata:
- type:
dict
argument path:init_surf_jdata
Generate initial data for surface systems.
- stages:
- type:
list
argument path:init_surf_jdata/stages
Stages for init_surf.
- elements:
- type:
list
argument path:init_surf_jdata/elements
Atom types.
- potcars:
- type:
list
, optionalargument path:init_surf_jdata/potcars
Path of POTCAR.
- cell_type:
- type:
str
, optionalargument path:init_surf_jdata/cell_type
Specifying which typical structure to be generated. Options include fcc, hcp, bcc, sc, diamond.
- super_cell:
- type:
list
argument path:init_surf_jdata/super_cell
Size of supercell.
- from_poscar:
- type:
bool
, optional, default:False
argument path:init_surf_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
, optionalargument path:init_surf_jdata/from_poscar_path
Path of POSCAR for VASP or STRU for ABACUS. Necessary if from_poscar is true.
- latt:
- type:
float
argument path:init_surf_jdata/latt
Lattice constant for single cell.
- layer_numb:
- type:
int
, optionalargument path:init_surf_jdata/layer_numb
Number of atom layers constructing the slab.
- z_min:
- type:
int
, optionalargument path:init_surf_jdata/z_min
Thickness of slab without vacuum (Angstrom). If layer_numb is set, z_min will be ignored.
- vacuum_max:
- type:
float
argument path:init_surf_jdata/vacuum_max
Maximal thickness of vacuum (Angstrom).
- vacuum_min:
- type:
float
, optionalargument path:init_surf_jdata/vacuum_min
Minimal thickness of vacuum (Angstrom). Default value is 2 times atomic radius.
- vacuum_resol:
- type:
list
argument path:init_surf_jdata/vacuum_resol
Interval of thickness of vacuum. If size of vacuum_resol is 1, the interval is fixed to its value. If size of vacuum_resol is 2, the interval is vacuum_resol[0] before mid_point, otherwise vacuum_resol[1] after mid_point.
- vacuum_numb:
- type:
int
, optionalargument path:init_surf_jdata/vacuum_numb
The total number of vacuum layers Necessary if vacuum_resol is empty.
- mid_point:
- type:
float
, optionalargument path:init_surf_jdata/mid_point
The mid point separating head region and tail region. Necessary if the size of vacuum_resol is 2 or 0.
- head_ratio:
- type:
float
, optionalargument path:init_surf_jdata/head_ratio
Ratio of vacuum layers in the nearby region with denser intervals(head region). Necessary if vacuum_resol is empty.
- millers:
- type:
list
argument path:init_surf_jdata/millers
Miller indices.
- relax_incar:
- type:
str
, optionalargument path:init_surf_jdata/relax_incar
Path of INCAR for relaxation in VASP. Necessary if stages include 1.
- scale:
- type:
list
argument path:init_surf_jdata/scale
Scales for isotropic transforming cells.
- skip_relax:
- type:
bool
argument path:init_surf_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_surf_jdata/pert_numb
Number of perturbations for each scaled (key scale) POSCAR.
- pert_box:
- type:
float
argument path:init_surf_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_surf_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].
- coll_ndata:
- type:
int
argument path:init_surf_jdata/coll_ndata
Maximal number of collected data.