element(s):
['C']
AFLOW prototype label:
A_oC16_65_pq
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374']
model name:
Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C']
representative atom coordinates =  [[0.18519352 0.16660457 0.        ]
 [0.18446938 0.41082374 0.5       ]]
spacegroup =  65
cell =  [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 19:16:11     -115.637833         0.877793
BFGS:    1 19:16:11     -115.708759         0.346141
BFGS:    2 19:16:11     -115.718488         0.327521
BFGS:    3 19:16:11     -115.721338         0.319156
BFGS:    4 19:16:11     -115.728941         0.268633
BFGS:    5 19:16:11     -115.737777         0.196296
BFGS:    6 19:16:11     -115.744570         0.124688
BFGS:    7 19:16:11     -115.746319         0.089005
BFGS:    8 19:16:12     -115.746642         0.085643
BFGS:    9 19:16:12     -115.746922         0.078556
BFGS:   10 19:16:12     -115.747578         0.059902
BFGS:   11 19:16:12     -115.748496         0.066935
BFGS:   12 19:16:12     -115.749276         0.046534
BFGS:   13 19:16:12     -115.749536         0.014033
BFGS:   14 19:16:12     -115.749566         0.007019
BFGS:   15 19:16:12     -115.749567         0.005685
BFGS:   16 19:16:13     -115.749568         0.004982
BFGS:   17 19:16:13     -115.749572         0.004898
BFGS:   18 19:16:13     -115.749578         0.005053
BFGS:   19 19:16:13     -115.749585         0.003583
BFGS:   20 19:16:13     -115.749589         0.001287
BFGS:   21 19:16:13     -115.749589         0.000338
BFGS:   22 19:16:13     -115.749589         0.000033
BFGS:   23 19:16:13     -115.749589         0.000002
BFGS:   24 19:16:13     -115.749589         0.000000
BFGS:   25 19:16:14     -115.749589         0.000000
Minimization converged after 25 steps.
Maximum force component: 2.232934649681884e-09 eV/Angstrom
Maximum stress component: 2.6325992293719586e-10 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 =  [[1.82516309e-01 1.67284052e-01 0.00000000e+00]
 [8.17483691e-01 8.32715948e-01 1.78455893e-36]
 [8.17483691e-01 1.67284052e-01 0.00000000e+00]
 [1.82516309e-01 8.32715948e-01 5.33235928e-36]
 [6.82516309e-01 6.67284052e-01 0.00000000e+00]
 [3.17483691e-01 3.32715948e-01 2.57654959e-36]
 [3.17483691e-01 6.67284052e-01 0.00000000e+00]
 [6.82516309e-01 3.32715948e-01 6.86490997e-36]
 [1.87849932e-01 4.10463328e-01 5.00000000e-01]
 [8.12150068e-01 5.89536672e-01 5.00000000e-01]
 [8.12150068e-01 4.10463328e-01 5.00000000e-01]
 [1.87849932e-01 5.89536672e-01 5.00000000e-01]
 [6.87849932e-01 9.10463328e-01 5.00000000e-01]
 [3.12150068e-01 8.95366720e-02 5.00000000e-01]
 [3.12150068e-01 9.10463328e-01 5.00000000e-01]
 [6.87849932e-01 8.95366720e-02 5.00000000e-01]]
cellpar =  Cell([[4.206358966128919, 1.7452340511866562e-37, 0.0], [1.7797041287008534e-36, 8.744345591981597, 0.0], [0.0, 0.0, 2.5168229796378383]])
forces =  [[ 1.31438273e-09 -8.42423659e-10  0.00000000e+00]
 [-1.31438273e-09  8.42423659e-10 -1.16333394e-32]
 [-1.31438273e-09 -8.42423659e-10  1.31844513e-31]
 [ 1.31438273e-09  8.42423659e-10  0.00000000e+00]
 [ 1.31438273e-09 -8.42423659e-10  0.00000000e+00]
 [-1.31438273e-09  8.42423659e-10  0.00000000e+00]
 [-1.31438273e-09 -8.42423659e-10  1.24088953e-31]
 [ 1.31438273e-09  8.42423659e-10  0.00000000e+00]
 [ 2.23293465e-09 -2.03034130e-09  1.24088953e-31]
 [-2.23293465e-09  2.03034130e-09  0.00000000e+00]
 [-2.23293465e-09 -2.03034130e-09  0.00000000e+00]
 [ 2.23293465e-09  2.03034130e-09 -1.24088953e-31]
 [ 2.23293465e-09 -2.03034130e-09  1.24088953e-31]
 [-2.23293465e-09  2.03034130e-09  0.00000000e+00]
 [-2.23293465e-09 -2.03034130e-09  0.00000000e+00]
 [ 2.23293465e-09  2.03034130e-09 -1.24088953e-31]]
stress =  [-1.55980470e-10  1.95563452e-10  2.63259923e-10  0.00000000e+00
  0.00000000e+00  2.03754721e-46]
energy per atom =  -7.234349338134554
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0