element(s):
['C']
AFLOW prototype label:
A_cF16_227_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8232']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.125 0.125 0.125]]
spacegroup =  227
cell =  [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:43:40      -39.285253        3.4873
BFGS:    1 16:43:40      -39.793627        3.3166
BFGS:    2 16:43:40      -40.278560        3.1500
BFGS:    3 16:43:40      -40.738853        2.9880
BFGS:    4 16:43:40      -41.175192        2.8306
BFGS:    5 16:43:40      -41.588246        2.6775
BFGS:    6 16:43:40      -41.978669        2.5288
BFGS:    7 16:43:40      -42.347098        2.3843
BFGS:    8 16:43:40      -42.694156        2.2438
BFGS:    9 16:43:40      -43.020448        2.1074
BFGS:   10 16:43:40      -43.326569        1.9748
BFGS:   11 16:43:40      -43.613093        1.8461
BFGS:   12 16:43:40      -43.880587        1.7211
BFGS:   13 16:43:40      -44.129599        1.5997
BFGS:   14 16:43:40      -44.360665        1.4818
BFGS:   15 16:43:40      -44.574310        1.3674
BFGS:   16 16:43:40      -44.771042        1.2563
BFGS:   17 16:43:40      -44.951361        1.1485
BFGS:   18 16:43:40      -45.115752        1.0439
BFGS:   19 16:43:40      -45.264687        0.9424
BFGS:   20 16:43:40      -45.398630        0.8440
BFGS:   21 16:43:40      -45.518030        0.7485
BFGS:   22 16:43:40      -45.623327        0.6559
BFGS:   23 16:43:40      -45.714950        0.5662
BFGS:   24 16:43:40      -45.793315        0.4792
BFGS:   25 16:43:40      -45.858831        0.3948
BFGS:   26 16:43:40      -45.911894        0.3131
BFGS:   27 16:43:40      -45.952893        0.2339
BFGS:   28 16:43:41      -45.977660        0.0832
BFGS:   29 16:43:41      -45.980625        0.0121
BFGS:   30 16:43:41      -45.980687        0.0002
BFGS:   31 16:43:41      -45.980687        0.0000
BFGS:   32 16:43:41      -45.980687        0.0000
Minimization converged after 32 steps.
Maximum force component: 1.6616975295525356e-30 eV/Angstrom
Maximum stress component: 1.5033445084178818e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.125 0.125 0.125]
 [0.875 0.375 0.625]
 [0.375 0.625 0.875]
 [0.625 0.875 0.375]
 [0.375 0.875 0.625]
 [0.875 0.625 0.375]
 [0.625 0.375 0.875]
 [0.125 0.625 0.625]
 [0.875 0.875 0.125]
 [0.375 0.125 0.375]
 [0.375 0.375 0.125]
 [0.875 0.125 0.875]
 [0.625 0.125 0.625]
 [0.125 0.875 0.875]
 [0.125 0.375 0.375]
 [0.625 0.625 0.125]]
cellpar =  Cell([[5.252451417936717, 7.232686571134611e-33, 2.963817140497115e-34], [-1.9653930860192555e-33, 5.252451417936717, -2.635661273126152e-17], [-1.6747420542243792e-33, -2.6356612731261515e-17, 5.252451417936717]])
forces =  [[-2.15804874e-31  2.58965849e-31  4.10029261e-31]
 [-8.63219496e-32  4.31609748e-32  3.88448773e-31]
 [-1.55379509e-30  8.63219496e-31  6.68995109e-31]
 [-2.37385361e-31 -2.58965849e-31  5.17931698e-31]
 [-1.01428291e-30 -2.58965849e-31 -5.17931698e-31]
 [ 7.33736571e-31  8.41639008e-31 -1.72643899e-31]
 [ 3.45287798e-31  3.66868286e-31  3.02126824e-31]
 [-4.31609748e-32  2.58965849e-31  4.74770723e-31]
 [-4.74770723e-31 -4.31609748e-32 -2.15804874e-31]
 [-2.15804874e-32  9.06380471e-31 -1.72643899e-31]
 [-6.47414622e-32 -3.24870334e-48  6.47414622e-31]
 [ 4.74770723e-31  5.17931698e-31  1.31640973e-30]
 [-6.47414622e-32  4.31609748e-31  6.04253647e-31]
 [-4.74770723e-31 -2.15804874e-31 -4.10029261e-31]
 [ 6.49307450e-64 -1.66169753e-30 -8.63219496e-32]
 [-1.62753950e-64 -4.31609748e-32  5.61092672e-31]]
stress =  [ 1.50334451e-12  1.50334451e-12  1.50334451e-12  8.48423439e-29
 -5.58478405e-35 -1.24427041e-52]
energy per atom =  -2.8737929404113354
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0