element(s):
['B', 'N']
AFLOW prototype label:
AB_hP4_186_b_b
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5546', '1.6540359', '0.00022218536', '0.37477781']
model name:
Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'N']
representative atom coordinates =  [[0.33333333 0.66666667 0.50022219]
 [0.33333333 0.66666667 0.87477781]]
spacegroup =  186
cell =  [[2.5546, 0, 0], [-1.2773, 2.2123484965077, 0], [0, 0, 4.2254]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:56:48        2.637084        13.876595
BFGS:    1 11:56:48        0.083022        25.675787
BFGS:    2 11:56:48       -4.453183        41.948004
BFGS:    3 11:56:48      -10.432423        45.786862
BFGS:    4 11:56:48      -15.588457        35.720369
BFGS:    5 11:56:48      -19.864551        18.511033
BFGS:    6 11:56:48      -21.793282         8.260860
BFGS:    7 11:56:48      -22.534906         5.760875
BFGS:    8 11:56:48      -22.733989         5.308179
BFGS:    9 11:56:48      -22.890573         2.813899
BFGS:   10 11:56:48      -23.009018         3.954725
BFGS:   11 11:56:48      -23.143847         3.790351
BFGS:   12 11:56:48      -23.264479         4.187369
BFGS:   13 11:56:48      -23.366682         4.691994
BFGS:   14 11:56:48      -23.491573         5.337384
BFGS:   15 11:56:48      -23.624735         6.176217
BFGS:   16 11:56:48      -23.767848         7.352611
BFGS:   17 11:56:48      -23.968025         8.633701
BFGS:   18 11:56:48      -24.239615        10.316873
BFGS:   19 11:56:48      -24.646117        12.386679
BFGS:   20 11:56:49      -25.258610        14.336367
BFGS:   21 11:56:49      -24.899882         9.097631
BFGS:   22 11:56:49      -25.250075         7.486858
BFGS:   23 11:56:49      -26.510223         7.774491
BFGS:   24 11:56:49      -26.937383         8.109326
BFGS:   25 11:56:49      -27.228260         3.698824
BFGS:   26 11:56:49      -27.423385         4.702824
BFGS:   27 11:56:49      -27.550147         4.090442
BFGS:   28 11:56:49      -27.631474         3.363734
BFGS:   29 11:56:49      -27.681845         1.683092
BFGS:   30 11:56:49      -27.701322         2.261898
BFGS:   31 11:56:49      -27.699130         4.140653
BFGS:   32 11:56:49      -27.707889         0.375459
BFGS:   33 11:56:49      -27.708268         0.143878
BFGS:   34 11:56:49      -27.708272         0.050767
BFGS:   35 11:56:49      -27.708272         0.048663
BFGS:   36 11:56:49      -27.708271         0.048659
BFGS:   37 11:56:49      -27.708271         0.048635
BFGS:   38 11:56:49      -27.708271         0.048605
BFGS:   39 11:56:49      -27.708271         0.048536
BFGS:   40 11:56:49      -27.708274         0.060951
BFGS:   41 11:56:49      -27.708283         0.132279
BFGS:   42 11:56:50      -27.708308         0.245415
BFGS:   43 11:56:50      -27.708380         0.422614
BFGS:   44 11:56:50      -27.708567         0.681489
BFGS:   45 11:56:50      -27.709000         0.997247
BFGS:   46 11:56:50      -27.709809         1.205535
BFGS:   47 11:56:50      -27.710807         1.002326
BFGS:   48 11:56:50      -27.711377         0.430514
BFGS:   49 11:56:50      -27.711495         0.092085
BFGS:   50 11:56:50      -27.711522         0.005518
BFGS:   51 11:56:50      -27.711528         0.002644
BFGS:   52 11:56:50      -27.711529         0.000388
BFGS:   53 11:56:50      -27.711529         0.000009
BFGS:   54 11:56:50      -27.711529         0.000000
BFGS:   55 11:56:50      -27.711529         0.000000
Minimization converged after 55 steps.
Maximum force component: 6.354831049988153e-11 eV/Angstrom
Maximum stress component: 1.7828640817477458e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'B', 'N', 'N']
basis =  [[0.33333333 0.66666667 0.4375    ]
 [0.66666666 0.33333334 0.9375    ]
 [0.33333333 0.66666667 0.9375    ]
 [0.66666666 0.33333334 0.4375    ]]
cellpar =  Cell([[2.552767090892745, 3.563044681620926e-17, 3.316981965838096e-32], [-1.2763835454463726, 2.2107611506580165, 6.610048912868946e-32], [5.187294112579095e-34, 2.7765227946481e-31, 5.865734270190469]])
forces =  [[ 2.83187553e-31  9.08324501e-32  6.35483105e-11]
 [-1.67814847e-31  2.90663840e-31  6.35483105e-11]
 [-3.35629693e-31  2.90663840e-31 -6.35459226e-11]
 [ 8.39074233e-31 -2.90663840e-31 -6.35459226e-11]]
stress =  [ 1.78286408e-10  1.78286408e-10 -6.24636501e-12  1.17229448e-32
  2.74388324e-33  7.22712734e-26]
energy per atom =  -6.87220269913116
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_hP4_186_b_b, while relaxed is AB_hP4_194_c_d. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.