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:
dictargument path:init_bulk_jdataGenerate initial data for bulk systems.
- stages:
- type:
list[int]argument path:init_bulk_jdata/stagesStages for init_bulk.
- elements:
- type:
list[str]argument path:init_bulk_jdata/elementsAtom types.
- potcars:
- type:
list[str], optionalargument path:init_bulk_jdata/potcarsPath of POTCAR.
- cell_type:
- type:
str, optionalargument path:init_bulk_jdata/cell_typeSpecifying which typical structure to be generated. Options include fcc, hcp, bcc, sc, diamond.
- super_cell:
- type:
list[int]argument path:init_bulk_jdata/super_cellSize of supercell.
- from_poscar:
- type:
bool, optional, default:Falseargument path:init_bulk_jdata/from_poscarDeciding 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_bulk_jdata/from_poscar_pathPath of POSCAR for VASP or STRU for ABACUS. Necessary if from_poscar is true.
- relax_incar:
- type:
str, optionalargument path:init_bulk_jdata/relax_incarPath of INCAR for VASP or INPUT for ABACUS for relaxation in VASP. Necessary if stages include 1.
- md_incar:
- type:
str, optionalargument path:init_bulk_jdata/md_incarPath 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/scaleScales for isotropic transforming cells.
- skip_relax:
- type:
boolargument path:init_bulk_jdata/skip_relaxIf it’s true, you may directly run stage 2 (perturb and scale) using an unrelaxed POSCAR.
- pert_numb:
- type:
intargument path:init_bulk_jdata/pert_numbNumber of perturbations for each scaled (key scale) POSCAR.
- pert_box:
- type:
floatargument path:init_bulk_jdata/pert_boxAnisotropic 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:
floatargument path:init_bulk_jdata/pert_atomPerturbation 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:
intargument path:init_bulk_jdata/md_nstepSteps 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:
intargument path:init_bulk_jdata/coll_ndataMaximal number of collected data.
- type_map:
- type:
list[str], optionalargument path:init_bulk_jdata/type_mapThe 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:
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, optionalargument path:init_bulk_jdata[ABACUS]/relax_kptPath of KPT file for relaxation in stage 1. Only useful if init_fp_style is “ABACUS”.
- md_kpt:
- type:
str, optionalargument path:init_bulk_jdata[ABACUS]/md_kptPath of KPT file for MD simulations in stage 3. Only useful if init_fp_style is “ABACUS”.
- atom_masses:
- type:
list[float], optionalargument path:init_bulk_jdata[ABACUS]/atom_massesList of atomic masses of elements. The order should be the same as Elements. Only useful if init_fp_style is “ABACUS”.