element(s):
['C']
AFLOW prototype label:
A_hP12_194_e2f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971']
model name:
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C']
representative atom coordinates =  [[0.         0.         0.18686753]
 [0.33333333 0.66666667 0.52076763]
 [0.33333333 0.66666667 0.6450971 ]]
spacegroup =  194
cell =  [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:47:38      -87.430021         1.815247
BFGS:    1 17:47:39      -87.553512         1.723507
BFGS:    2 17:47:39      -87.759814         1.541661
BFGS:    3 17:47:39      -87.937729         1.355534
BFGS:    4 17:47:39      -88.091804         1.165447
BFGS:    5 17:47:39      -88.222923         0.971779
BFGS:    6 17:47:39      -88.330620         0.774539
BFGS:    7 17:47:40      -88.413989         0.573541
BFGS:    8 17:47:40      -88.472048         0.368719
BFGS:    9 17:47:41      -88.503864         0.160051
BFGS:   10 17:47:41      -88.510091         0.021284
BFGS:   11 17:47:41      -88.510137         0.018952
BFGS:   12 17:47:42      -88.510181         0.018850
BFGS:   13 17:47:42      -88.510193         0.017533
BFGS:   14 17:47:43      -88.510243         0.010308
BFGS:   15 17:47:43      -88.510259         0.006175
BFGS:   16 17:47:43      -88.510262         0.001111
BFGS:   17 17:47:43      -88.510262         0.000212
BFGS:   18 17:47:44      -88.510262         0.000082
BFGS:   19 17:47:44      -88.510262         0.000002
BFGS:   20 17:47:44      -88.510262         0.000000
BFGS:   21 17:47:45      -88.510262         0.000000
Minimization converged after 21 steps.
Maximum force component: 6.640726198103854e-10 eV/Angstrom
Maximum stress component: 3.038575270277703e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.00000000e+00 0.00000000e+00 1.87500000e-01]
 [1.37037540e-35 0.00000000e+00 6.87500000e-01]
 [0.00000000e+00 1.98078902e-35 8.12500000e-01]
 [0.00000000e+00 3.28237027e-35 3.12500000e-01]
 [3.33333333e-01 6.66666667e-01 5.20833333e-01]
 [6.66666667e-01 3.33333333e-01 2.08333333e-02]
 [6.66666667e-01 3.33333333e-01 4.79166667e-01]
 [3.33333333e-01 6.66666667e-01 9.79166667e-01]
 [3.33333333e-01 6.66666667e-01 6.45833333e-01]
 [6.66666667e-01 3.33333333e-01 1.45833333e-01]
 [6.66666667e-01 3.33333333e-01 3.54166667e-01]
 [3.33333333e-01 6.66666667e-01 8.54166667e-01]]
cellpar =  Cell([[2.439354710895492, 6.843929628334068e-18, -6.605537416528433e-33], [-1.219677355447746, 2.112543148476741, -1.3211444878047845e-32], [-3.24317215685152e-32, -9.362258841654082e-32, 11.950348686653491]])
forces =  [[ 6.41437188e-31 -2.77750450e-31 -2.10794215e-10]
 [-2.40538946e-31  1.65142395e-42 -2.10794215e-10]
 [-1.60359297e-31  1.38875225e-31  2.10794215e-10]
 [ 4.00898243e-31 -2.77750450e-31  2.10794215e-10]
 [-4.81077891e-31  4.16625675e-31 -6.64072620e-10]
 [ 8.01796486e-32  1.38875225e-31 -6.64072620e-10]
 [ 3.20718594e-31 -1.38875225e-31  6.64072620e-10]
 [ 8.01796486e-32  1.38875225e-31  6.64072620e-10]
 [ 1.60359297e-31 -1.38875225e-31 -2.88590495e-10]
 [ 7.83197782e-43  2.26090383e-42 -2.88590495e-10]
 [ 4.00898243e-32  6.94376125e-32  2.88590495e-10]
 [ 3.20718594e-31 -2.26090293e-42  2.88590495e-10]]
stress =  [ 3.89409480e-12  3.89409480e-12 -3.03857527e-11 -5.20790474e-33
 -1.12754447e-33 -5.44536980e-28]
energy per atom =  -7.375855183759991
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0