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:

1. Build specific surface in folder 00.place_ele

2. 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"
}