element(s): ['H', 'N', 'O'] AFLOW prototype label: A4B2C3_oP18_59_ef_ab_ae Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'y4', 'z4', 'y5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4479', '1.0645386', '0.91866591', '0.49474007', '0.23537466', '0.080481522', '0.60211316', '0.19717679', '0.43957423', '0.61616867', '0.90412915', '0.039689374'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0. 0.35211316 0.19717679] [0.65412915 0. 0.03968937] [0. 0. 0.49474007] [0. 0.5 0.08048152] [0. 0. 0.23537466] [0. 0.18957423 0.61616867]] spacegroup = 59 cell = [[5.4479, 0, 0], [0, 5.7995, 0], [0, 0, 5.0048]] ========================================= Step Time Energy fmax BFGS: 0 13:52:02 -47.426992 9.8012 BFGS: 1 13:52:02 -50.517157 4.1926 BFGS: 2 13:52:03 -52.405609 2.7245 BFGS: 3 13:52:03 -52.616940 5.7766 BFGS: 4 13:52:03 -52.866789 1.6871 BFGS: 5 13:52:03 -52.936713 0.8713 BFGS: 6 13:52:03 -52.957235 0.7284 BFGS: 7 13:52:03 -52.960248 0.4021 BFGS: 8 13:52:03 -52.961982 0.3359 BFGS: 9 13:52:03 -52.965018 0.1199 BFGS: 10 13:52:03 -52.968721 0.1812 BFGS: 11 13:52:03 -52.979430 0.5630 BFGS: 12 13:52:03 -53.000103 0.9849 BFGS: 13 13:52:03 -53.020494 0.9979 BFGS: 14 13:52:03 -53.038618 0.7742 BFGS: 15 13:52:03 -53.051257 0.4006 BFGS: 16 13:52:03 -53.055445 0.0936 BFGS: 17 13:52:03 -53.056262 0.0757 BFGS: 18 13:52:03 -53.057167 0.1124 BFGS: 19 13:52:03 -53.058046 0.1157 BFGS: 20 13:52:03 -53.060103 0.1332 BFGS: 21 13:52:03 -53.063591 0.1851 BFGS: 22 13:52:03 -53.068037 0.2175 BFGS: 23 13:52:03 -53.072547 0.2441 BFGS: 24 13:52:03 -53.077147 0.2730 BFGS: 25 13:52:03 -53.081653 0.2687 BFGS: 26 13:52:04 -53.085727 0.2367 BFGS: 27 13:52:04 -53.088950 0.1790 BFGS: 28 13:52:04 -53.090730 0.1036 BFGS: 29 13:52:04 -53.090974 0.0253 BFGS: 30 13:52:04 -53.090976 0.0207 BFGS: 31 13:52:04 -53.090990 0.0254 BFGS: 32 13:52:04 -53.091031 0.0503 BFGS: 33 13:52:04 -53.091185 0.0982 BFGS: 34 13:52:04 -53.091535 0.1529 BFGS: 35 13:52:04 -53.092330 0.2146 BFGS: 36 13:52:04 -53.093431 0.2350 BFGS: 37 13:52:04 -53.094430 0.2153 BFGS: 38 13:52:04 -53.095257 0.1729 BFGS: 39 13:52:04 -53.095897 0.1131 BFGS: 40 13:52:04 -53.096260 0.0409 BFGS: 41 13:52:04 -53.096308 0.0038 BFGS: 42 13:52:04 -53.096307 0.0040 BFGS: 43 13:52:04 -53.096305 0.0050 BFGS: 44 13:52:04 -53.096308 0.0071 BFGS: 45 13:52:04 -53.096327 0.0127 BFGS: 46 13:52:04 -53.096386 0.0200 BFGS: 47 13:52:04 -53.096574 0.0312 BFGS: 48 13:52:04 -53.096921 0.0364 BFGS: 49 13:52:04 -53.097268 0.0365 BFGS: 50 13:52:04 -53.097842 0.0197 BFGS: 51 13:52:04 -53.098076 0.0023 BFGS: 52 13:52:04 -53.098066 0.0020 BFGS: 53 13:52:04 -53.098062 0.0021 BFGS: 54 13:52:04 -53.098057 0.0023 BFGS: 55 13:52:05 -53.098050 0.0029 BFGS: 56 13:52:05 -53.098042 0.0055 BFGS: 57 13:52:05 -53.098034 0.0090 BFGS: 58 13:52:05 -53.098037 0.0123 BFGS: 59 13:52:05 -53.098064 0.0122 BFGS: 60 13:52:05 -53.098108 0.0068 BFGS: 61 13:52:05 -53.098137 0.0017 BFGS: 62 13:52:05 -53.098143 0.0001 BFGS: 63 13:52:06 -53.098143 0.0000 BFGS: 64 13:52:06 -53.098143 0.0000 BFGS: 65 13:52:06 -53.098143 0.0000 BFGS: 66 13:52:06 -53.098143 0.0000 BFGS: 67 13:52:06 -53.098143 0.0000 BFGS: 68 13:52:06 -53.098143 0.0000 BFGS: 69 13:52:06 -53.098143 0.0000 BFGS: 70 13:52:06 -53.098143 0.0000 BFGS: 71 13:52:06 -53.098143 0.0000 BFGS: 72 13:52:06 -53.098143 0.0000 BFGS: 73 13:52:06 -53.098143 0.0000 BFGS: 74 13:52:06 -53.098143 0.0000 BFGS: 75 13:52:07 -53.098143 0.0000 BFGS: 76 13:52:07 -53.098143 0.0000 Minimization converged after 76 steps. Maximum force component: 6.7774592630556936e-09 eV/Angstrom Maximum stress component: 1.2520836608910532e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 3.75255420e-01 2.39778172e-01] [4.88193175e-33 6.24744580e-01 2.39778172e-01] [5.00000000e-01 8.75255420e-01 7.60221828e-01] [5.00000000e-01 1.24744580e-01 7.60221828e-01] [6.39489645e-01 0.00000000e+00 9.75333674e-01] [3.60510355e-01 6.03853942e-33 9.75333674e-01] [8.60510355e-01 5.00000000e-01 2.46663264e-02] [1.39489645e-01 5.00000000e-01 2.46663264e-02] [0.00000000e+00 0.00000000e+00 4.96210688e-01] [5.00000000e-01 5.00000000e-01 5.03789312e-01] [0.00000000e+00 5.00000000e-01 1.32000953e-01] [5.00000000e-01 0.00000000e+00 8.67999047e-01] [0.00000000e+00 0.00000000e+00 2.23391526e-01] [5.00000000e-01 5.00000000e-01 7.76608474e-01] [1.41507987e-33 1.93938006e-01 6.33292428e-01] [0.00000000e+00 8.06061994e-01 6.33292428e-01] [5.00000000e-01 6.93938006e-01 3.66707572e-01] [5.00000000e-01 3.06061994e-01 3.66707572e-01]] cellpar = Cell([5.492586338793808, 6.13940323124618, 5.0344962867796825]) forces = [[ 0.00000000e+00 -6.77745926e-09 2.24246558e-09] [ 0.00000000e+00 6.77745926e-09 2.24246558e-09] [ 0.00000000e+00 -6.77745926e-09 -2.24246558e-09] [ 0.00000000e+00 6.77745926e-09 -2.24246558e-09] [ 2.04557411e-09 0.00000000e+00 2.56431338e-09] [-2.04557411e-09 0.00000000e+00 2.56431338e-09] [-2.04557411e-09 4.54043924e-31 -2.56431338e-09] [ 2.04557411e-09 -4.54043924e-31 -2.56431338e-09] [ 0.00000000e+00 0.00000000e+00 -2.38640373e-10] [ 0.00000000e+00 0.00000000e+00 2.38640373e-10] [ 0.00000000e+00 0.00000000e+00 5.55763996e-10] [ 0.00000000e+00 0.00000000e+00 -5.55763996e-10] [ 0.00000000e+00 0.00000000e+00 -7.33879843e-11] [ 0.00000000e+00 0.00000000e+00 7.33879843e-11] [-3.38506768e-32 -1.15415153e-11 3.57224953e-10] [ 3.38506768e-32 1.15415153e-11 3.57224953e-10] [ 0.00000000e+00 -1.15415153e-11 -3.57224953e-10] [ 0.00000000e+00 1.15415153e-11 -3.57224953e-10]] stress = [-4.66795935e-11 -1.25208366e-10 -7.25935528e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.901491527160334 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0