element(s):
['Si']
AFLOW prototype label:
A_tI8_139_h
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.6881', '0.57703982', '0.8213634']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.8213634 0.8213634 0.       ]]
spacegroup =  139
cell =  [[6.6881, 0, 0], [0, 6.6881, 0], [0, 0, 3.8593]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:21:29      -32.717657        5.5493
BFGS:    1 17:21:29      -34.794428        2.2639
BFGS:    2 17:21:29      -34.746320        2.4963
BFGS:    3 17:21:29      -34.946738        0.8654
BFGS:    4 17:21:29      -34.984293        0.7621
BFGS:    5 17:21:29      -35.043168        0.6802
BFGS:    6 17:21:29      -35.071201        0.2547
BFGS:    7 17:21:29      -35.073422        0.0503
BFGS:    8 17:21:29      -35.073490        0.0182
BFGS:    9 17:21:29      -35.073502        0.0196
BFGS:   10 17:21:29      -35.073536        0.0209
BFGS:   11 17:21:29      -35.073584        0.0262
BFGS:   12 17:21:29      -35.073633        0.0223
BFGS:   13 17:21:29      -35.073652        0.0088
BFGS:   14 17:21:29      -35.073655        0.0012
BFGS:   15 17:21:29      -35.073655        0.0001
BFGS:   16 17:21:29      -35.073655        0.0000
BFGS:   17 17:21:29      -35.073655        0.0000
BFGS:   18 17:21:29      -35.073655        0.0000
Minimization converged after 18 steps.
Maximum force component: 1.7817228335042499e-09 eV/Angstrom
Maximum stress component: 1.4752292877976736e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[8.17044669e-01 8.17044669e-01 1.56667555e-33]
 [1.82955331e-01 1.82955331e-01 0.00000000e+00]
 [1.82955331e-01 8.17044669e-01 7.83337775e-34]
 [8.17044669e-01 1.82955331e-01 0.00000000e+00]
 [3.17044669e-01 3.17044669e-01 5.00000000e-01]
 [6.82955331e-01 6.82955331e-01 5.00000000e-01]
 [6.82955331e-01 3.17044669e-01 5.00000000e-01]
 [3.17044669e-01 6.82955331e-01 5.00000000e-01]]
cellpar =  Cell([[6.823441014710392, -5.376721348188313e-36, -4.115333622006111e-32], [-1.929847398316366e-35, 6.82344101471039, -1.732733215678167e-17], [-2.0661075181061497e-32, -9.923195368751886e-18, 3.9337920483112865]])
forces =  [[-1.78172283e-09 -1.78172283e-09  4.52450145e-27]
 [ 1.78172283e-09  1.78172283e-09 -4.52447721e-27]
 [ 1.78172283e-09 -1.78172283e-09  4.52447721e-27]
 [-1.78172283e-09  1.78172283e-09 -4.52447721e-27]
 [-1.78172283e-09 -1.78172283e-09  4.52452570e-27]
 [ 1.78172283e-09  1.78172283e-09 -4.52447721e-27]
 [ 1.78172283e-09 -1.78172283e-09  4.52447721e-27]
 [-1.78172283e-09  1.78172283e-09 -4.52452570e-27]]
stress =  [-1.47522929e-11 -1.47522929e-11  1.27877698e-11 -3.05670575e-27
 -9.18407910e-34  2.19530317e-49]
energy per atom =  -4.384206886787415
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0