Interstitial post

For Interstitial, we need to calculate the energy difference between a crystal structure with and without atom added in. The examples of the output files result.json in json format and result.out in txt format are given below.

result.json

{
    "Al-[3, 3, 3]-task.000000": [
        4.022952000000004,
        -100.84773,
        -104.870682
    ],
    "Al-[3, 3, 3]-task.000001": [
        2.7829520000000088,
        -102.08773,
        -104.870682
    ]
}

result.out

/root/auto_test_example/deepmd/confs/std-fcc/interstitial_00
Insert_ele-Struct: Inter_E(eV)  E(eV) equi_E(eV)
Al-[3, 3, 3]-task.000000:   4.023  -100.848 -104.871
Al-[3, 3, 3]-task.000001:   2.783  -102.088 -104.871