element(s):
['Na']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.669', '1.6326519']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Na']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[3.669, 0, 0], [-1.8345, 3.1774472064851, 0], [0, 0, 5.9902]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:04:38        0.594967         1.099784
BFGS:    1 14:04:38        0.544913         1.028934
BFGS:    2 14:04:38        0.406248         0.829564
BFGS:    3 14:04:38        0.294746         0.664804
BFGS:    4 14:04:38        0.205673         0.528936
BFGS:    5 14:04:38        0.135076         0.417177
BFGS:    6 14:04:38        0.079659         0.325525
BFGS:    7 14:04:38        0.036671         0.250680
BFGS:    8 14:04:38        0.003822         0.189808
BFGS:    9 14:04:38       -0.020795         0.140512
BFGS:   10 14:04:38       -0.038764         0.100826
BFGS:   11 14:04:38       -0.051398         0.069099
BFGS:   12 14:04:38       -0.059785         0.043948
BFGS:   13 14:04:38       -0.064820         0.024213
BFGS:   14 14:04:38       -0.067242         0.008926
BFGS:   15 14:04:38       -0.067691         0.001786
BFGS:   16 14:04:38       -0.067711         0.000241
BFGS:   17 14:04:38       -0.067711         0.000147
BFGS:   18 14:04:38       -0.067711         0.000151
BFGS:   19 14:04:38       -0.067711         0.000158
BFGS:   20 14:04:38       -0.067711         0.000166
BFGS:   21 14:04:38       -0.067711         0.000173
BFGS:   22 14:04:38       -0.067711         0.000167
BFGS:   23 14:04:38       -0.067711         0.000128
BFGS:   24 14:04:38       -0.067711         0.000058
BFGS:   25 14:04:38       -0.067711         0.000019
BFGS:   26 14:04:38       -0.067711         0.000003
BFGS:   27 14:04:38       -0.067711         0.000000
BFGS:   28 14:04:38       -0.067711         0.000000
BFGS:   29 14:04:38       -0.067711         0.000000
Minimization converged after 29 steps.
Maximum force component: 1.4320720811058698e-33 eV/Angstrom
Maximum stress component: 7.37515533792035e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Na', 'Na']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[4.95716224528096, 2.0875988065253476e-17, -1.0242986119711489e-35], [-2.47858112264048, 4.293028435094421, -1.833838222000105e-35], [4.3541289942508255e-36, -2.398920050416529e-35, 8.089954645223397]])
forces =  [[-1.43207208e-33  8.26807202e-34  5.07183786e-37]
 [-1.59119120e-34 -1.37801200e-33  7.85913394e-69]]
stress =  [-7.37515534e-12 -7.37515534e-12 -4.75953839e-12  2.88821425e-38
  5.00253381e-38  1.52972404e-27]
energy per atom =  -0.0338555803815622
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0