Model name?
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000
Temperature (K)?
No temperature given
Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)?
No stress given
Runtime arguments (literal dictonary)?
No runtime arguments given
Initial parameters from query or test_generator (literal list of dicts)?
[
  {
    "prototype-label": {
      "source-value": "A_oC16_65_mn"
    },
    "stoichiometric-species": {
      "source-value": [
        "C"
      ]
    },
    "a": {
      "source-value": 4.883,
      "source-unit": "angstrom"
    },
    "parameter-values": {
      "source-value": [
        1.1391972,
        0.87542494,
        0.15709997,
        0.85013575,
        0.6807677
      ]
    },
    "crystal-genome-source-structure-id": {
      "source-value": [
        [
          "RD_344206135651_000"
        ]
      ]
    },
    "duplicate_reference_data": [
      "RD_432402070923_000"
    ]
  },
  {
    "prototype-label": {
      "source-value": "A_oC16_65_mn"
    },
    "stoichiometric-species": {
      "source-value": [
        "C"
      ]
    },
    "a": {
      "source-value": 4.9133,
      "source-unit": "angstrom"
    },
    "parameter-values": {
      "source-value": [
        1.1162152,
        1.3733336,
        0.10134088,
        0.12560938,
        0.81864012
      ]
    },
    "crystal-genome-source-structure-id": {
      "source-value": [
        [
          "RD_367949787318_000"
        ]
      ]
    },
    "duplicate_reference_data": []
  }
]

NOTE: The configuration you provided has a maximum force component 7.7540547848887575 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration.


NOTE: The configuration you provided has a maximum stress component 0.10283751262892782 eV/angstrom^3 even though the nominal state of the system is unstressed. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration.

                 Step     Time          Energy          fmax
LBFGSLineSearch:    0 16:16:19      -55.220696        7.754055
LBFGSLineSearch:    1 16:16:19      -55.872058        2.099863
LBFGSLineSearch:    2 16:16:19      -55.993193        1.885193
LBFGSLineSearch:    3 16:16:20      -56.235171        1.043716
LBFGSLineSearch:    4 16:16:20      -56.316741        0.454786
LBFGSLineSearch:    5 16:16:20      -56.334594        0.447044
LBFGSLineSearch:    6 16:16:21      -56.345422        0.432247
LBFGSLineSearch:    7 16:16:21      -56.389938        0.201268
LBFGSLineSearch:    8 16:16:21      -56.394755        0.220343
LBFGSLineSearch:    9 16:16:21      -56.397564        0.167069
LBFGSLineSearch:   10 16:16:22      -56.399403        0.078377
LBFGSLineSearch:   11 16:16:22      -56.400038        0.023401
LBFGSLineSearch:   12 16:16:23      -56.400051        0.004942
LBFGSLineSearch:   13 16:16:23      -56.400052        0.000247
LBFGSLineSearch:   14 16:16:23      -56.400052        0.000044
LBFGSLineSearch:   15 16:16:24      -56.400052        0.000002

NOTE: The configuration you provided has a maximum force component 7.452210845759214 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration.


NOTE: The configuration you provided has a maximum stress component 0.04335908396735365 eV/angstrom^3 even though the nominal state of the system is unstressed. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration.

                 Step     Time          Energy          fmax
LBFGSLineSearch:    0 16:16:52      -52.406556        8.107606
LBFGSLineSearch:    1 16:16:52      -53.821645        4.265791
LBFGSLineSearch:    2 16:16:52      -54.627077        1.405187
LBFGSLineSearch:    3 16:16:52      -54.838282        0.782765
LBFGSLineSearch:    4 16:16:52      -54.893999        0.505346
LBFGSLineSearch:    5 16:16:53      -54.947030        0.407853
LBFGSLineSearch:    6 16:16:53      -54.957772        0.259039
LBFGSLineSearch:    7 16:16:54      -54.961569        0.291806
LBFGSLineSearch:    8 16:16:55      -54.974987        0.174553
LBFGSLineSearch:    9 16:16:56      -54.978942        0.074146
LBFGSLineSearch:   10 16:16:56      -54.979135        0.023192
LBFGSLineSearch:   11 16:16:57      -54.979150        0.001442
LBFGSLineSearch:   12 16:16:57      -54.979150        0.000074
LBFGSLineSearch:   13 16:16:58      -54.979150        0.000005