element(s):
['C']
AFLOW prototype label:
A_hP4_194_f
Parameter names:
['a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5124', '1.6642254', '0.062750617']
model name:
Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.06275062]]
spacegroup =  194
cell =  [[2.5124, 0, 0], [-1.2562, 2.175802224468, 0], [0, 0, 4.1812]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:32:20      -33.156553         9.075432
BFGS:    1 15:32:20      -34.463753         9.125384
BFGS:    2 15:32:20      -34.504035         2.234741
BFGS:    3 15:32:20      -34.579209         2.242899
BFGS:    4 15:32:20      -34.574350         8.858360
BFGS:    5 15:32:21      -34.573178         1.990944
BFGS:    6 15:32:21      -34.613219         2.161126
BFGS:    7 15:32:21      -34.118893         8.847489
BFGS:    8 15:32:21      -34.682066         3.122046
BFGS:    9 15:32:21      -34.765023         0.966314
BFGS:   10 15:32:21      -34.753916         3.195610
BFGS:   11 15:32:21      -34.766763         0.301669
BFGS:   12 15:32:21      -34.767118         0.156876
BFGS:   13 15:32:21      -34.768594         0.452541
BFGS:   14 15:32:21      -34.769184         0.311533
BFGS:   15 15:32:21      -34.769411         0.076511
BFGS:   16 15:32:22      -34.769429         0.070434
BFGS:   17 15:32:22      -34.769451         0.091678
BFGS:   18 15:32:22      -34.769461         0.110237
BFGS:   19 15:32:22      -34.769506         0.144110
BFGS:   20 15:32:22      -34.769545         0.123530
BFGS:   21 15:32:22      -34.769570         0.052910
BFGS:   22 15:32:22      -34.769575         0.008483
BFGS:   23 15:32:22      -34.769575         0.000367
BFGS:   24 15:32:23      -34.769575         0.000067
BFGS:   25 15:32:23      -34.769575         0.000003
BFGS:   26 15:32:23      -34.769575         0.000000
BFGS:   27 15:32:23      -34.769575         0.000000
Minimization converged after 27 steps.
Maximum force component: 1.934559243604418e-10 eV/Angstrom
Maximum stress component: 1.1312400510113524e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C']
basis =  [[0.33333333 0.66666667 0.06329546]
 [0.66666666 0.33333334 0.56329546]
 [0.66666666 0.33333334 0.93670454]
 [0.33333333 0.66666667 0.43670454]]
cellpar =  Cell([[2.562787295627377, 2.8777716758226184e-17, -2.9651224631805216e-36], [-1.2813936478136885, 2.219438902509331, -8.933443942668114e-36], [-6.469730828068669e-35, -2.1425925781540394e-35, 4.217129052247465]])
forces =  [[-5.05420676e-31 -2.91804764e-31  1.93455924e-10]
 [ 3.10623124e-31 -5.38015033e-31  1.93455924e-10]
 [ 6.73894235e-31  9.90456803e-46 -1.93455924e-10]
 [-3.15887923e-31  5.47133932e-31 -1.93455924e-10]]
stress =  [-1.13124005e-10 -1.13124005e-10 -1.01330712e-10 -1.22912811e-32
 -3.04130333e-33 -3.63636521e-26]
energy per atom =  -8.51764756242491
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0