Property: post

dpgen autotest post property.json

EOS output:

reult.out:

conf_dir: /root/auto_test_example/deepmd/confs/std-fcc/eos_00
 VpA(A^3)  EpA(eV)
 14.808   -3.7194
 14.973   -3.7242
 15.138   -3.7285
 15.302   -3.7323
 15.467   -3.7356
 15.631   -3.7385
 15.796   -3.7409
 15.960   -3.7428
 16.125   -3.7442
 16.289   -3.7451
 16.454   -3.7454
 16.618   -3.7451
 16.783   -3.7440
 16.947   -3.7423
 17.112   -3.7396
 17.277   -3.7360
 17.441   -3.7314
 17.606   -3.7254
 17.770   -3.7180
 17.935   -3.7088

result.json:

{
   "14.808453313267595": -3.7194474,
   "14.972991683415014": -3.7242038,
   "15.13753005356243": -3.7284845,
   "15.30206842370985": -3.7322877,
   "15.466606793857267": -3.7356189,
   "15.631145164004685": -3.7384827,
   "15.7956835341521": -3.7408759,
   "15.96022190429952": -3.7427885,
   "16.12476027444694": -3.7441995,
   "16.289298644594354": -3.7450777,
   "16.453837014741772": -3.7453815,
   "16.61837538488919": -3.7450585,
   "16.782913755036606": -3.7440445,
   "16.947452125184025": -3.7422635,
   "17.111990495331444": -3.7396287,
   "17.276528865478863": -3.736038,
   "17.441067235626278": -3.7313635,
   "17.605605605773697": -3.7254247,
   "17.770143975921115": -3.7179689,
   "17.934682346068534": -3.7087655
}

Elastic output:

result.out:

/root/auto_test_example/deepmd/confs/std-fcc/elastic_00
 134.91   54.33   51.80    3.57   -0.00   -0.00
  54.56  134.60   51.80   -3.54    0.00    0.00
  51.91   51.91  137.02   -0.00    0.00    0.00
   3.88   -3.77   -1.28   35.41    0.00    0.00
  -0.00    0.00    0.00    0.00   35.38    3.86
   0.00    0.00    0.00    0.00    4.03   38.38
# Bulk   Modulus BV = 80.32 GPa
# Shear  Modulus GV = 38.41 GPa
# Youngs Modulus EV = 99.38 GPa
# Poission Ratio uV = 0.29

result.json:

{
    "elastic_tensor": [
        134.90955999999997,
        54.329958699999985,
        51.802386099999985,
        3.5745279599999993,
        -1.3886325999999648e-05,
        -1.9638233999999486e-05,
        54.55840299999999,
        134.59654699999996,
        51.7972336,
        -3.53972684,
        1.839568799999963e-05,
        8.756799399999951e-05,
        51.91324859999999,
        51.913292199999994,
        137.01763799999998,
        -5.090339399999969e-05,
        6.99251629999996e-05,
        3.736478699999946e-05,
        3.8780564440000007,
        -3.770445632,
        -1.2766205999999956,
        35.41343199999999,
        2.2479590800000023e-05,
        1.3837692000000172e-06,
        -4.959999999495933e-06,
        2.5800000003918792e-06,
        1.4800000030874965e-06,
        2.9000000008417968e-06,
        35.375960199999994,
        3.8608356,
        0.0,
        0.0,
        0.0,
        0.0,
        4.02554856,
        38.375018399999995
    ],
    "BV": 80.3153630222222,
    "GV": 38.40582656,
    "EV": 99.37716395728943,
    "uV": 0.2937771799031088
}

Vacancy output:

result.out:

/root/auto_test_example/deepmd/confs/std-fcc/vacancy_00
Structure: 	Vac_E(eV)  E(eV) equi_E(eV)
[3, 3, 3]-task.000000:   0.735  -96.645 -97.380

result.json:

{
    "[3, 3, 3]-task.000000": [
        0.7352769999999964,
        -96.644642,
        -97.379919
    ]
}

Interstitial output:

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

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
    ]
}

Surface output:

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

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
    ]
}