element(s):
['B', 'N']
AFLOW prototype label:
AB_hP4_187_ad_be
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5122', '3.2395112']
model name:
Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'B', 'N', 'N']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.5       ]
 [0.         0.         0.5       ]
 [0.66666667 0.33333333 0.        ]]
spacegroup =  187
cell =  [[2.5122, 0, 0], [-1.2561, 2.1756290193873, 0], [0, 0, 8.1383]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:48:25      -26.904947        4.0103
BFGS:    1 15:48:25      -27.366502        9.7741
BFGS:    2 15:48:25      -26.929725       10.4785
BFGS:    3 15:48:25      -27.495320       10.1395
BFGS:    4 15:48:25      -27.089246        3.8178
BFGS:    5 15:48:25      -27.201009        4.8074
BFGS:    6 15:48:25      -27.193380       11.0539
BFGS:    7 15:48:25      -27.429012       11.1861
BFGS:    8 15:48:25      -27.562918        7.9448
BFGS:    9 15:48:25      -27.611920        2.5419
BFGS:   10 15:48:25      -27.615223        0.6125
BFGS:   11 15:48:25      -27.615528        0.0743
BFGS:   12 15:48:25      -27.615641        0.1027
BFGS:   13 15:48:25      -27.616460        0.7447
BFGS:   14 15:48:25      -27.618107        1.5476
BFGS:   15 15:48:25      -27.620554        2.2186
BFGS:   16 15:48:25      -27.623173        2.6536
BFGS:   17 15:48:25      -27.625948        2.9507
BFGS:   18 15:48:25      -27.628839        3.1535
BFGS:   19 15:48:26      -27.631823        3.2861
BFGS:   20 15:48:26      -27.634898        3.3702
BFGS:   21 15:48:26      -27.638075        3.4322
BFGS:   22 15:48:26      -27.641501        3.4642
BFGS:   23 15:48:26      -27.645309        3.4552
BFGS:   24 15:48:26      -27.649537        3.4074
BFGS:   25 15:48:26      -27.654159        3.3296
BFGS:   26 15:48:26      -27.659112        3.2324
BFGS:   27 15:48:26      -27.664301        3.1263
BFGS:   28 15:48:26      -27.669615        3.0215
BFGS:   29 15:48:26      -27.674901        2.9270
BFGS:   30 15:48:26      -27.679985        2.8364
BFGS:   31 15:48:26      -27.684734        2.7347
BFGS:   32 15:48:26      -27.689015        2.5999
BFGS:   33 15:48:26      -27.692682        2.4081
BFGS:   34 15:48:26      -27.695525        2.1196
BFGS:   35 15:48:26      -27.697216        1.5979
BFGS:   36 15:48:26      -27.697849        1.1328
BFGS:   37 15:48:26      -27.698590        0.0593
BFGS:   38 15:48:26      -27.698590        0.0040
BFGS:   39 15:48:26      -27.698588        0.0010
BFGS:   40 15:48:26      -27.698588        0.0000
BFGS:   41 15:48:26      -27.698588        0.0000
BFGS:   42 15:48:27      -27.698588        0.0000
Minimization converged after 42 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.0205436426130935e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'B', 'N', 'N']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [3.33333333e-01 6.66666667e-01 5.00000000e-01]
 [1.26091361e-35 1.77106285e-35 5.00000000e-01]
 [6.66666667e-01 3.33333333e-01 0.00000000e+00]]
cellpar =  Cell([[2.552773557243536, -5.585486922490453e-18, 1.23049989681273e-28], [-1.276386778621768, 2.2107667506820716, 2.460999330245162e-28], [3.090931109020432e-28, 8.922729977426009e-28, 5.902078429626102]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.02054364e-10 -1.02054364e-10  3.87738768e-11 -2.59792159e-33
 -1.36392068e-34  3.58712774e-27]
energy per atom =  -6.868967480028908
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0