element(s):
['C']
AFLOW prototype label:
A_cF240_202_h2i
Parameter names:
['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901']
model name:
Tersoff_LAMMPS_Tersoff_1988_C__MO_579868029681_004
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C']
representative atom coordinates = [[0. 0.04695135 0.76622863]
[0.59565647 0.79644753 0.57883118]
[0.67452263 0.34523288 0.0487199 ]]
spacegroup = 202
cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]]
=========================================
Step Time Energy fmax
BFGS: 0 15:09:48 -1594.962911 1.556141
BFGS: 1 15:09:49 -1600.379550 1.346668
BFGS: 2 15:09:49 -1609.424961 0.942770
BFGS: 3 15:09:50 -1614.311544 0.471055
BFGS: 4 15:09:51 -1615.193550 0.307598
BFGS: 5 15:09:51 -1615.188492 0.307359
BFGS: 6 15:09:52 -1615.259333 0.007692
BFGS: 7 15:09:52 -1615.259399 0.002277
BFGS: 8 15:09:53 -1615.259405 0.000610
BFGS: 9 15:09:53 -1615.259405 0.000542
BFGS: 10 15:09:53 -1615.259406 0.000549
BFGS: 11 15:09:54 -1615.259406 0.000267
BFGS: 12 15:09:54 -1615.259406 0.000124
BFGS: 13 15:09:54 -1615.259406 0.000044
BFGS: 14 15:09:55 -1615.259406 0.000019
BFGS: 15 15:09:55 -1615.259406 0.000013
BFGS: 16 15:09:55 -1615.259406 0.000008
BFGS: 17 15:09:56 -1615.259406 0.000003
BFGS: 18 15:09:57 -1615.259406 0.000000
BFGS: 19 15:09:57 -1615.259406 0.000000
BFGS: 20 15:09:57 -1615.259406 0.000000
BFGS: 21 15:09:58 -1615.259406 0.000000
Minimization converged after 21 steps.
Maximum force component: 3.0105424315753408e-09 eV/Angstrom
Maximum stress component: 5.0709849028124745e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[3.20825340e-37 4.89694944e-02 7.57787965e-01]
[1.92805159e-36 9.51030506e-01 7.57787965e-01]
[0.00000000e+00 4.89694944e-02 2.42212035e-01]
[1.29365261e-36 9.51030506e-01 2.42212035e-01]
[7.57787965e-01 1.00000000e+00 4.89694944e-02]
[7.57787965e-01 1.00000000e+00 9.51030506e-01]
[2.42212035e-01 1.00000000e+00 4.89694944e-02]
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[4.89694944e-02 7.57787965e-01 0.00000000e+00]
[9.51030506e-01 7.57787965e-01 2.15982020e-37]
[4.89694944e-02 2.42212035e-01 1.53160155e-36]
[9.51030506e-01 2.42212035e-01 0.00000000e+00]
[2.89291897e-36 5.48969494e-01 2.57787965e-01]
[5.04964280e-36 4.51030506e-01 2.57787965e-01]
[1.12408827e-36 5.48969494e-01 7.42212035e-01]
[0.00000000e+00 4.51030506e-01 7.42212035e-01]
[7.57787965e-01 5.00000000e-01 5.48969494e-01]
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[5.00000000e-01 4.89694944e-02 2.57787965e-01]
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[5.48969494e-01 7.42212035e-01 1.53267321e-36]
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[1.80821246e-01 1.60723171e-01 5.03628878e-02]
[8.19178754e-01 8.39276829e-01 5.03628878e-02]
[4.49637112e-01 8.19178754e-01 6.60723171e-01]
[4.49637112e-01 1.80821246e-01 3.39276829e-01]
[5.50362888e-01 1.80821246e-01 6.60723171e-01]
[5.50362888e-01 8.19178754e-01 3.39276829e-01]
[1.60723171e-01 4.49637112e-01 3.19178754e-01]
[8.39276829e-01 4.49637112e-01 6.80821246e-01]
[1.60723171e-01 5.50362888e-01 6.80821246e-01]
[8.39276829e-01 5.50362888e-01 3.19178754e-01]]
cellpar = Cell([[14.912452777524463, -8.394945516226929e-38, 0.0], [-4.850409422817073e-38, 14.912452777524463, 0.0], [0.0, 0.0, 14.912452777524463]])
forces = [[-4.90160458e-31 3.01054243e-09 8.32632630e-10]
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[ 1.00446931e-09 -7.17933359e-10 5.83903187e-10]
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[ 5.83903187e-10 1.00446931e-09 -7.17933359e-10]
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[ 5.83903187e-10 -1.00446931e-09 7.17933359e-10]
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[ 7.17933359e-10 -5.83903187e-10 1.00446931e-09]
[ 7.17933359e-10 5.83903187e-10 -1.00446931e-09]
[-7.17933359e-10 -5.83903187e-10 -1.00446931e-09]
[ 1.00446931e-09 -7.17933359e-10 5.83903187e-10]
[ 1.00446931e-09 7.17933359e-10 -5.83903187e-10]
[-1.00446931e-09 7.17933359e-10 5.83903187e-10]
[-1.00446931e-09 -7.17933359e-10 -5.83903187e-10]
[ 5.83903187e-10 1.00446931e-09 -7.17933359e-10]
[-5.83903187e-10 1.00446931e-09 7.17933359e-10]
[ 5.83903187e-10 -1.00446931e-09 7.17933359e-10]
[-5.83903187e-10 -1.00446931e-09 -7.17933359e-10]]
stress = [ 5.07098490e-12 5.07098490e-12 5.07098490e-12 0.00000000e+00
0.00000000e+00 -7.39028239e-34]
energy per atom = -6.730247526086829
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0