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 15:24:58      -33.156553        9.0754
BFGS:    1 15:24:58      -34.463753        9.1254
BFGS:    2 15:24:58      -34.504035        2.2347
BFGS:    3 15:24:58      -34.579209        2.2429
BFGS:    4 15:24:58      -34.574350        8.8584
BFGS:    5 15:24:58      -34.573178        1.9909
BFGS:    6 15:24:59      -34.613219        2.1611
BFGS:    7 15:24:59      -34.118893        8.8475
BFGS:    8 15:24:59      -34.682066        3.1220
BFGS:    9 15:24:59      -34.765023        0.9663
BFGS:   10 15:24:59      -34.753916        3.1956
BFGS:   11 15:24:59      -34.766763        0.3017
BFGS:   12 15:24:59      -34.767118        0.1569
BFGS:   13 15:24:59      -34.768594        0.4525
BFGS:   14 15:24:59      -34.769184        0.3115
BFGS:   15 15:24:59      -34.769411        0.0765
BFGS:   16 15:24:59      -34.769429        0.0704
BFGS:   17 15:24:59      -34.769451        0.0917
BFGS:   18 15:25:00      -34.769461        0.1102
BFGS:   19 15:25:00      -34.769506        0.1441
BFGS:   20 15:25:00      -34.769545        0.1235
BFGS:   21 15:25:00      -34.769570        0.0529
BFGS:   22 15:25:00      -34.769575        0.0085
BFGS:   23 15:25:00      -34.769575        0.0004
BFGS:   24 15:25:00      -34.769575        0.0001
BFGS:   25 15:25:00      -34.769575        0.0000
BFGS:   26 15:25:00      -34.769575        0.0000
BFGS:   27 15:25:00      -34.769575        0.0000
Minimization converged after 27 steps.
Maximum force component: 1.934065336087405e-10 eV/Angstrom
Maximum stress component: 1.1291389589260714e-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([[2.5627872956273796, 1.692846687251799e-18, -4.3400067605704854e-35], [-1.2813936478136898, 2.2194389025093306, 8.713910073231936e-36], [-8.100929815162829e-35, -1.654475626420623e-34, 4.217129052247465]])
forces =  [[ 4.21183897e-32  5.10658336e-31  1.93406534e-10]
 [ 5.92289855e-31  1.41342932e-31  1.93406534e-10]
 [-7.16012625e-31  6.56560718e-31 -1.93406534e-10]
 [ 2.52710338e-31 -4.37707145e-31 -1.93406534e-10]]
stress =  [-1.12913896e-10 -1.12913896e-10 -1.01117263e-10 -4.14467220e-44
 -1.64994829e-44 -3.39362656e-28]
energy per atom =  -8.517647562424909
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0