element(s):
['B', 'N']
AFLOW prototype label:
AB_hP4_194_b_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.5128', '3.137894']
Parameter values for parameter set 1:
['2.5119', '2.9392492']
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. 0. 0.25 ]
[0.33333333 0.66666667 0.25 ]]
spacegroup = 194
cell = [[2.5128, 0, 0], [-1.2564, 2.1761486346295, 0], [0, 0, 7.8849]]
=========================================
Step Time Energy fmax
BFGS: 0 13:03:28 -26.908580 4.039563
BFGS: 1 13:03:28 -27.386495 10.346897
BFGS: 2 13:03:28 -26.913716 10.402411
BFGS: 3 13:03:28 -27.460809 10.641448
BFGS: 4 13:03:28 -27.100898 3.891904
BFGS: 5 13:03:28 -27.215071 5.157314
BFGS: 6 13:03:28 -27.163898 10.953720
BFGS: 7 13:03:28 -27.483056 11.526889
BFGS: 8 13:03:28 -27.525561 9.464567
BFGS: 9 13:03:28 -27.616852 0.401252
BFGS: 10 13:03:28 -27.616988 0.215032
BFGS: 11 13:03:28 -27.617048 0.067369
BFGS: 12 13:03:29 -27.617267 0.252924
BFGS: 13 13:03:29 -27.617797 0.719366
BFGS: 14 13:03:29 -27.619207 1.468955
BFGS: 15 13:03:29 -27.620909 1.939519
BFGS: 16 13:03:29 -27.622765 2.217752
BFGS: 17 13:03:29 -27.624760 2.387813
BFGS: 18 13:03:29 -27.626874 2.499550
BFGS: 19 13:03:29 -27.629438 2.487647
BFGS: 20 13:03:29 -27.632415 2.389732
BFGS: 21 13:03:29 -27.635601 2.271311
BFGS: 22 13:03:29 -27.638997 2.137604
BFGS: 23 13:03:29 -27.642477 2.023582
BFGS: 24 13:03:29 -27.645933 1.949179
BFGS: 25 13:03:30 -27.649194 1.945169
BFGS: 26 13:03:30 -27.652446 1.871714
BFGS: 27 13:03:30 -27.655598 1.670038
BFGS: 28 13:03:30 -27.658421 1.298998
BFGS: 29 13:03:30 -27.660448 0.749737
BFGS: 30 13:03:30 -27.661042 0.165052
BFGS: 31 13:03:30 -27.661057 0.000423
BFGS: 32 13:03:30 -27.661058 0.007934
BFGS: 33 13:03:30 -27.661058 0.000924
BFGS: 34 13:03:30 -27.661058 0.000075
BFGS: 35 13:03:31 -27.661058 0.000001
BFGS: 36 13:03:31 -27.661058 0.000000
BFGS: 37 13:03:31 -27.661058 0.000000
Minimization converged after 37 steps.
Maximum force component: 5.034479300411751e-31 eV/Angstrom
Maximum stress component: 7.21972744535118e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['B', 'B', 'N', 'N']
basis = [[0. 0. 0.25 ]
[0. 0. 0.75 ]
[0.33333333 0.66666667 0.25 ]
[0.66666667 0.33333333 0.75 ]]
cellpar = Cell([[2.552784282801421, -2.9548165900372173e-17, 4.256295622443687e-31], [-1.2763921414007104, 2.21077603928767, 8.513114724209743e-31], [1.1069999825344362e-30, 3.1953101578801896e-30, 6.211973019559452]])
forces = [[-5.03447930e-31 2.90665798e-31 -6.38070659e-33]
[ 4.61493936e-31 -2.17999348e-31 -2.79853721e-62]
[ 2.51723965e-31 -1.45332899e-31 -2.79836514e-62]
[-4.51005437e-31 1.99832736e-31 2.09898894e-62]]
stress = [ 7.21972745e-11 7.21972745e-11 -1.28939901e-12 -1.65994688e-41
-5.75153780e-42 -2.14510371e-26]
energy per atom = -6.859584947177938
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['B', 'N']
representative atom coordinates = [[0. 0. 0.25 ]
[0.33333333 0.66666667 0.25 ]]
spacegroup = 194
cell = [[2.5119, 0, 0], [-1.25595, 2.1753692117661, 0], [0, 0, 7.3831]]
=========================================
Step Time Energy fmax
BFGS: 0 13:03:34 -26.909936 4.066331
BFGS: 1 13:03:34 -27.370926 9.541858
BFGS: 2 13:03:34 -26.958108 10.462039
BFGS: 3 13:03:34 -27.526529 9.773755
BFGS: 4 13:03:34 -27.094522 3.855274
BFGS: 5 13:03:34 -27.210615 4.799637
BFGS: 6 13:03:34 -27.216939 11.025624
BFGS: 7 13:03:34 -27.436443 11.128377
BFGS: 8 13:03:35 -27.583210 7.622006
BFGS: 9 13:03:35 -27.625804 2.856357
BFGS: 10 13:03:35 -27.630001 0.615350
BFGS: 11 13:03:35 -27.630266 0.047178
BFGS: 12 13:03:35 -27.630304 0.047193
BFGS: 13 13:03:35 -27.630762 0.540208
BFGS: 14 13:03:35 -27.631621 1.121700
BFGS: 15 13:03:35 -27.633154 1.714848
BFGS: 16 13:03:35 -27.634820 2.152119
BFGS: 17 13:03:35 -27.636618 2.523633
BFGS: 18 13:03:35 -27.638281 2.938793
BFGS: 19 13:03:35 -27.639706 3.397633
BFGS: 20 13:03:35 -27.641440 3.736810
BFGS: 21 13:03:35 -27.643078 4.056348
BFGS: 22 13:03:35 -27.644550 4.347937
BFGS: 23 13:03:35 -27.645807 4.594584
BFGS: 24 13:03:35 -27.646934 4.759673
BFGS: 25 13:03:35 -27.648236 4.759909
BFGS: 26 13:03:35 -27.650743 4.329768
BFGS: 27 13:03:36 -27.656639 2.587796
BFGS: 28 13:03:36 -27.660886 0.274770
BFGS: 29 13:03:36 -27.661054 0.005783
BFGS: 30 13:03:36 -27.661058 0.005535
BFGS: 31 13:03:36 -27.661058 0.000418
BFGS: 32 13:03:36 -27.661058 0.000018
BFGS: 33 13:03:36 -27.661058 0.000000
BFGS: 34 13:03:36 -27.661058 0.000000
Minimization converged after 34 steps.
Maximum force component: 7.132179008913313e-31 eV/Angstrom
Maximum stress component: 3.207738852484181e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['B', 'B', 'N', 'N']
basis = [[0.00000000e+00 8.13285368e-35 2.50000000e-01]
[0.00000000e+00 0.00000000e+00 7.50000000e-01]
[3.33333333e-01 6.66666667e-01 2.50000000e-01]
[6.66666667e-01 3.33333333e-01 7.50000000e-01]]
cellpar = Cell([[2.5527842828002276, -2.9259794964768326e-17, 2.3078150619223838e-33], [-1.2763921414001138, 2.210776039286634, 4.6150537681499916e-33], [6.0650630108542547e-33, 1.748700049234846e-32, 6.21197302017946]])
forces = [[-3.77585948e-31 7.26664495e-32 -1.51731034e-64]
[-4.19539942e-32 7.26664495e-32 1.51693146e-64]
[ 7.13217901e-31 -5.08665146e-31 -1.27614132e-32]
[-4.19539942e-31 2.90665798e-31 6.38070659e-33]]
stress = [-3.20773885e-10 -3.20773885e-10 1.56372454e-11 2.09422305e-33
1.55455745e-33 8.98975122e-26]
energy per atom = -6.859584947177583
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0