You may prepare initial data for bulk systems with VASP by:
dpgen init_bulk PARAM [MACHINE]
The MACHINE configure file is optional. If this parameter exists, then the optimization tasks or MD tasks will be submitted automatically according to MACHINE.json.
Basically init_bulk
can be divided into four parts , denoted as stages
in PARAM
:
- Relax in folder
00.place_ele
- Perturb and scale in folder
01.scale_pert
- Run a short AIMD in folder
02.md
- Collect data in folder
02.md
.
All stages must be in order. One doesn't need to run all stages. For example, you may run stage 1 and 2, generating supercells as starting point of exploration in dpgen run
.
If MACHINE is None, there should be only one stage in stages. Corresponding tasks will be generated, but user's intervention should be involved in, to manually run the scripts.
Following is an example for PARAM
, which generates data from a typical structure hcp.
{
"stages" : [1,2,3,4],
"cell_type": "hcp",
"latt": 4.479,
"super_cell": [2, 2, 2],
"elements": ["Mg"],
"potcars": ["....../POTCAR"],
"relax_incar": "....../INCAR_metal_rlx",
"md_incar" : "....../INCAR_metal_md",
"scale": [1.00],
"skip_relax": false,
"pert_numb": 2,
"md_nstep" : 5,
"pert_box": 0.03,
"pert_atom": 0.01,
"coll_ndata": 5000,
"type_map" : [ "Mg", "Al"],
"_comment": "that's all"
}
If you want to specify a structure as starting point for init_bulk
, you may set in PARAM
as follows.
"from_poscar": true,
"from_poscar_path": "....../C_mp-47_conventional.POSCAR",
init_bulk
supports both VASP and ABACUS for first-principle calculation. You can choose the software by specifying the key {dargs:argument}init_fp_style <init_bulk_jdata/init_fp_style>
. If {dargs:argument}init_fp_style <init_bulk_jdata/init_fp_style>
is not specified, the default software will be VASP.
When using ABACUS for {dargs:argument}init_fp_style <init_bulk_jdata/init_fp_style>
, the keys of the paths of INPUT
files for relaxation and MD simulations are the same as INCAR
for VASP, which are {dargs:argument}relax_incar <init_bulk_jdata/relax_incar>
and {dargs:argument}md_incar <init_bulk_jdata/md_incar>
respectively. Use {dargs:argument}relax_kpt <init_bulk_jdata[ABACUS]/relax_kpt>
and {dargs:argument}md_kpt <init_bulk_jdata[ABACUS]/md_kpt>
for the relative path for KPT
files of relaxation and MD simulations. They two can be omitted if kspacing
(in unit of 1/Bohr) or gamma_only
has been set in corresponding INPUT files. If {dargs:argument}from_poscar <init_bulk_jdata/from_poscar>
is set to false
, you have to specify {dargs:argument}atom_masses <init_bulk_jdata[ABACUS]/atom_masses>
in the same order as elements
.