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 12:05:55 -26.904947 4.010326
BFGS: 1 12:05:55 -27.366502 9.774062
BFGS: 2 12:05:55 -26.929725 10.478549
BFGS: 3 12:05:55 -27.495320 10.139493
BFGS: 4 12:05:55 -27.089246 3.817796
BFGS: 5 12:05:55 -27.201009 4.807439
BFGS: 6 12:05:55 -27.193380 11.053907
BFGS: 7 12:05:55 -27.429012 11.186118
BFGS: 8 12:05:55 -27.562918 7.944830
BFGS: 9 12:05:55 -27.611920 2.541918
BFGS: 10 12:05:55 -27.615223 0.612529
BFGS: 11 12:05:55 -27.615528 0.074273
BFGS: 12 12:05:55 -27.615641 0.102708
BFGS: 13 12:05:55 -27.616460 0.744730
BFGS: 14 12:05:55 -27.618107 1.547563
BFGS: 15 12:05:55 -27.620554 2.218622
BFGS: 16 12:05:55 -27.623173 2.653576
BFGS: 17 12:05:55 -27.625948 2.950661
BFGS: 18 12:05:55 -27.628839 3.153468
BFGS: 19 12:05:55 -27.631823 3.286095
BFGS: 20 12:05:55 -27.634898 3.370159
BFGS: 21 12:05:55 -27.638075 3.432167
BFGS: 22 12:05:55 -27.641501 3.464175
BFGS: 23 12:05:55 -27.645309 3.455199
BFGS: 24 12:05:55 -27.649537 3.407447
BFGS: 25 12:05:55 -27.654159 3.329622
BFGS: 26 12:05:55 -27.659112 3.232365
BFGS: 27 12:05:55 -27.664301 3.126322
BFGS: 28 12:05:55 -27.669615 3.021540
BFGS: 29 12:05:56 -27.674901 2.926997
BFGS: 30 12:05:56 -27.679985 2.836426
BFGS: 31 12:05:56 -27.684734 2.734668
BFGS: 32 12:05:56 -27.689015 2.599862
BFGS: 33 12:05:56 -27.692682 2.408083
BFGS: 34 12:05:56 -27.695525 2.119560
BFGS: 35 12:05:56 -27.697216 1.597865
BFGS: 36 12:05:56 -27.697849 1.132850
BFGS: 37 12:05:56 -27.698590 0.059318
BFGS: 38 12:05:56 -27.698590 0.003987
BFGS: 39 12:05:56 -27.698588 0.001019
BFGS: 40 12:05:56 -27.698588 0.000049
BFGS: 41 12:05:56 -27.698588 0.000001
BFGS: 42 12:05:56 -27.698588 0.000000
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