Surface post

For Surface, we need to calculate the energy difference between a crystal structure with and without a surface with a certain miller index divided by the surface area.

The examples of the output files result.json in json format and result.out in txt format are given below.

result.json

{
    "[1, 1, 1]-task.000000": [
        0.8051037974207992,
        -3.6035018,
        -3.7453815
    ],
    "[2, 2, 1]-task.000001": [
        0.9913881928811771,
        -3.5781115999999997,
        -3.7453815
    ],
    "[1, 1, 0]-task.000002": [
        0.9457333586026173,
        -3.5529366000000002,
        -3.7453815
    ],
    "[2, 2, -1]-task.000003": [
        0.9868013100872397,
        -3.5590607142857142,
        -3.7453815
    ],
    "[2, 1, 1]-task.000004": [
        1.0138239046484236,
        -3.563035875,
        -3.7453815
    ],
    "[2, 1, -1]-task.000005": [
        1.0661817319108005,
        -3.5432459166666668,
        -3.7453815
    ],
    "[2, 1, -2]-task.000006": [
        1.034003253044026,
        -3.550884125,
        -3.7453815
    ],
    "[2, 0, -1]-task.000007": [
        0.9569958287615818,
        -3.5685403333333334,
        -3.7453815
    ],
    "[2, -1, -1]-task.000008": [
        0.9432935501134583,
        -3.5774615714285716,
        -3.7453815
    ]
}

result.out

/root/auto_test_example/deepmd/confs/std-fcc/surface_00
Miller_Indices: 	Surf_E(J/m^2) EpA(eV) equi_EpA(eV)
[1, 1, 1]-task.000000:          0.805      -3.604   -3.745
[2, 2, 1]-task.000001:          0.991      -3.578   -3.745
[1, 1, 0]-task.000002:          0.946      -3.553   -3.745
[2, 2, -1]-task.000003:         0.987      -3.559   -3.745
[2, 1, 1]-task.000004:          1.014      -3.563   -3.745
[2, 1, -1]-task.000005:         1.066      -3.543   -3.745
[2, 1, -2]-task.000006:         1.034      -3.551   -3.745
[2, 0, -1]-task.000007:         0.957      -3.569   -3.745
[2, -1, -1]-task.000008:        0.943      -3.577   -3.745