element(s):
['C']
AFLOW prototype label:
A_hP16_194_e3f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429']
model name:
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C', 'C']
representative atom coordinates =  [[0.         0.         0.04670751]
 [0.33333333 0.66666667 0.07788125]
 [0.33333333 0.66666667 0.17123739]
 [0.33333333 0.66666667 0.79740429]]
spacegroup =  194
cell =  [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:49:32     -116.583713         1.774106
BFGS:    1 17:49:32     -116.707388         1.706650
BFGS:    2 17:49:32     -116.923087         1.570127
BFGS:    3 17:49:33     -117.116641         1.430949
BFGS:    4 17:49:34     -117.291425         1.289492
BFGS:    5 17:49:35     -117.448037         1.146370
BFGS:    6 17:49:35     -117.586372         1.001113
BFGS:    7 17:49:36     -117.706132         0.853746
BFGS:    8 17:49:37     -117.806915         0.704154
BFGS:    9 17:49:38     -117.888282         0.552401
BFGS:   10 17:49:38     -117.949765         0.398397
BFGS:   11 17:49:39     -117.990897         0.242176
BFGS:   12 17:49:39     -118.011192         0.083780
BFGS:   13 17:49:40     -118.013459         0.025520
BFGS:   14 17:49:40     -118.013536         0.017010
BFGS:   15 17:49:41     -118.013617         0.014446
BFGS:   16 17:49:41     -118.013622         0.014047
BFGS:   17 17:49:42     -118.013675         0.004759
BFGS:   18 17:49:42     -118.013682         0.002368
BFGS:   19 17:49:43     -118.013683         0.000437
BFGS:   20 17:49:43     -118.013683         0.000184
BFGS:   21 17:49:44     -118.013683         0.000014
BFGS:   22 17:49:45     -118.013683         0.000003
BFGS:   23 17:49:45     -118.013683         0.000001
BFGS:   24 17:49:45     -118.013683         0.000000
BFGS:   25 17:49:46     -118.013683         0.000000
BFGS:   26 17:49:46     -118.013683         0.000000
BFGS:   27 17:49:46     -118.013683         0.000000
Minimization converged after 27 steps.
Maximum force component: 4.084426852291045e-09 eV/Angstrom
Maximum stress component: 5.2023553979239855e-11 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 =  [[0.00000000e+00 5.09909010e-35 4.68750000e-02]
 [0.00000000e+00 0.00000000e+00 5.46875000e-01]
 [4.90065782e-36 0.00000000e+00 9.53125000e-01]
 [0.00000000e+00 0.00000000e+00 4.53125000e-01]
 [3.33333333e-01 6.66666667e-01 7.81250000e-02]
 [6.66666667e-01 3.33333333e-01 5.78125000e-01]
 [6.66666667e-01 3.33333333e-01 9.21875000e-01]
 [3.33333333e-01 6.66666667e-01 4.21875000e-01]
 [3.33333333e-01 6.66666667e-01 1.71875000e-01]
 [6.66666667e-01 3.33333333e-01 6.71875000e-01]
 [6.66666667e-01 3.33333333e-01 8.28125000e-01]
 [3.33333333e-01 6.66666667e-01 3.28125000e-01]
 [3.33333333e-01 6.66666667e-01 7.96875000e-01]
 [6.66666667e-01 3.33333333e-01 2.96875000e-01]
 [6.66666667e-01 3.33333333e-01 2.03125000e-01]
 [3.33333333e-01 6.66666667e-01 7.03125000e-01]]
cellpar =  Cell([[2.4393547109002185, 1.0165797197433314e-18, 3.747039444288769e-31], [-1.2196773554501092, 2.112543148480836, 7.494078814271636e-31], [2.450176824027723e-30, 7.07304790497838e-30, 15.933798248968642]])
forces =  [[ 5.06134032e-31 -3.21148957e-31  2.34990094e-09]
 [-5.61257540e-31  2.77750451e-31  2.34990094e-09]
 [-4.51010524e-31  3.29828658e-31 -2.34990094e-09]
 [ 5.61257540e-31 -4.16625676e-31 -2.34990094e-09]
 [ 3.60808418e-31 -6.94376126e-32 -1.60460423e-10]
 [-4.00898243e-32 -2.08312838e-31 -1.60460423e-10]
 [-1.20269473e-31  6.94376126e-32  1.60460423e-10]
 [ 3.60808419e-31 -3.47188063e-31  1.60460423e-10]
 [-2.40538946e-31  1.38875224e-31 -2.66446069e-09]
 [ 5.21167715e-31 -3.47188064e-31 -2.66446069e-09]
 [ 2.40538946e-31 -1.38875224e-31  2.66446069e-09]
 [-2.00449121e-31  3.47188064e-31  2.66446069e-09]
 [ 1.60359296e-31 -1.81308602e-39 -4.08442685e-09]
 [-4.00898243e-31  1.38875223e-31 -4.08442685e-09]
 [-3.20718594e-31  2.77750452e-31  4.08442685e-09]
 [ 8.01796492e-32 -1.38875223e-31  4.08442685e-09]]
stress =  [ 1.00079501e-11  1.00079501e-11  5.20235540e-11 -5.34305511e-38
 -1.85088858e-38  2.31395087e-27]
energy per atom =  -7.375855183759993
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0