Model name?
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_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_hP12_194_bc2f"
    },
    "stoichiometric-species": {
      "source-value": [
        "C"
      ]
    },
    "a": {
      "source-value": 2.4678,
      "source-unit": "angstrom"
    },
    "parameter-values": {
      "source-value": [
        13.950077,
        0.86916696,
        0.13083843
      ]
    },
    "crystal-genome-source-structure-id": {
      "source-value": [
        [
          "RD_067110567700_000"
        ]
      ]
    },
    "duplicate_reference_data": []
  }
]

NOTE: The configuration you provided has a maximum force component 0.04824085895003658 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 0.008494411630588873 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 10:40:00     -102.503274        8.353096
LBFGSLineSearch:    1 10:40:18     -104.896388        2.731550
LBFGSLineSearch:    2 10:40:39     -105.749067        0.145675
LBFGSLineSearch:    3 10:40:45     -105.749178        0.124271
LBFGSLineSearch:    4 10:40:52     -105.778078        0.126580

The minimization failed to converge. See kim-tools.log for more info