Init_surf
You may prepare initial data for surface systems with VASP by:
dpgen init_surf 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. That is to say, if one only wants to prepare surf-xxx/sys-xxx
folders for the second stage but wants to skip relaxation, dpgen init_surf PARAM
should be used (without MACHINE
). “stages” and “skip_relax” in PARAM
should be set as:
"stages": [1,2],
"skip_relax": true,
Basically init_surf
can be divided into two parts , denoted as stages
in PARAM
:
Build specific surface in folder
00.place_ele
Pertub and scale in folder
01.scale_pert
All stages must be in order.
Following is an example for PARAM
, which generates data from a typical structure fcc.
{
"stages": [
1,
2
],
"cell_type": "fcc",
"latt": 4.034,
"super_cell": [
2,
2,
2
],
"layer_numb": 3,
"vacuum_max": 9,
"vacuum_resol": [
0.5,
1
],
"mid_point": 4.0,
"millers": [
[
1,
0,
0
],
[
1,
1,
0
],
[
1,
1,
1
]
],
"elements": [
"Al"
],
"potcars": [
"....../POTCAR"
],
"relax_incar": "....../INCAR_metal_rlx_low",
"scale": [
1.0
],
"skip_relax": true,
"pert_numb": 2,
"pert_box": 0.03,
"pert_atom": 0.01,
"_comment": "that's all"
}
Another example is from_poscar
method. Here you need to specify the POSCAR file.
{
"stages": [
1,
2
],
"cell_type": "fcc",
"from_poscar": true,
"from_poscar_path": "POSCAR",
"super_cell": [
1,
1,
1
],
"layer_numb": 3,
"vacuum_max": 5,
"vacuum_resol": [0.5,2],
"mid_point": 2.0,
"millers": [
[
1,
0,
0
]
],
"elements": [
"Al"
],
"potcars": [
"./POTCAR"
],
"relax_incar" : "INCAR_metal_rlx_low",
"scale": [
1.0
],
"skip_relax": true,
"pert_numb": 5,
"pert_box": 0.03,
"pert_atom": 0.01,
"coll_ndata": 5000,
"_comment": "that's all"
}