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 16:42:24 -47.426992 9.801175 BFGS: 1 16:42:25 -50.517157 4.192550 BFGS: 2 16:42:25 -52.405609 2.724526 BFGS: 3 16:42:25 -52.616940 5.776626 BFGS: 4 16:42:25 -52.866789 1.687132 BFGS: 5 16:42:26 -52.936713 0.871314 BFGS: 6 16:42:26 -52.957235 0.728363 BFGS: 7 16:42:26 -52.960248 0.402147 BFGS: 8 16:42:27 -52.961982 0.335916 BFGS: 9 16:42:27 -52.965018 0.119902 BFGS: 10 16:42:27 -52.968721 0.181218 BFGS: 11 16:42:27 -52.979430 0.563040 BFGS: 12 16:42:28 -53.000103 0.984866 BFGS: 13 16:42:28 -53.020494 0.997863 BFGS: 14 16:42:28 -53.038618 0.774189 BFGS: 15 16:42:29 -53.051257 0.400591 BFGS: 16 16:42:29 -53.055445 0.093575 BFGS: 17 16:42:29 -53.056262 0.075658 BFGS: 18 16:42:30 -53.057167 0.112449 BFGS: 19 16:42:30 -53.058046 0.115699 BFGS: 20 16:42:30 -53.060103 0.133249 BFGS: 21 16:42:31 -53.063591 0.185062 BFGS: 22 16:42:31 -53.068037 0.217479 BFGS: 23 16:42:31 -53.072547 0.244142 BFGS: 24 16:42:32 -53.077147 0.272982 BFGS: 25 16:42:32 -53.081653 0.268651 BFGS: 26 16:42:32 -53.085727 0.236671 BFGS: 27 16:42:33 -53.088950 0.178988 BFGS: 28 16:42:33 -53.090730 0.103601 BFGS: 29 16:42:33 -53.090974 0.025282 BFGS: 30 16:42:33 -53.090976 0.020653 BFGS: 31 16:42:34 -53.090990 0.025405 BFGS: 32 16:42:34 -53.091031 0.050256 BFGS: 33 16:42:34 -53.091185 0.098167 BFGS: 34 16:42:35 -53.091535 0.152948 BFGS: 35 16:42:35 -53.092330 0.214562 BFGS: 36 16:42:36 -53.093431 0.235012 BFGS: 37 16:42:36 -53.094430 0.215262 BFGS: 38 16:42:36 -53.095257 0.172886 BFGS: 39 16:42:37 -53.095897 0.113139 BFGS: 40 16:42:37 -53.096260 0.040912 BFGS: 41 16:42:38 -53.096308 0.003806 BFGS: 42 16:42:38 -53.096307 0.003991 BFGS: 43 16:42:38 -53.096305 0.004962 BFGS: 44 16:42:39 -53.096308 0.007122 BFGS: 45 16:42:39 -53.096327 0.012666 BFGS: 46 16:42:40 -53.096386 0.019959 BFGS: 47 16:42:40 -53.096574 0.031156 BFGS: 48 16:42:40 -53.096921 0.036418 BFGS: 49 16:42:41 -53.097268 0.036451 BFGS: 50 16:42:41 -53.097842 0.019734 BFGS: 51 16:42:42 -53.098076 0.002287 BFGS: 52 16:42:42 -53.098066 0.002013 BFGS: 53 16:42:43 -53.098062 0.002132 BFGS: 54 16:42:44 -53.098057 0.002346 BFGS: 55 16:42:44 -53.098050 0.002934 BFGS: 56 16:42:45 -53.098042 0.005529 BFGS: 57 16:42:45 -53.098034 0.008965 BFGS: 58 16:42:46 -53.098037 0.012286 BFGS: 59 16:42:46 -53.098064 0.012180 BFGS: 60 16:42:47 -53.098108 0.006840 BFGS: 61 16:42:48 -53.098137 0.001657 BFGS: 62 16:42:48 -53.098143 0.000095 BFGS: 63 16:42:49 -53.098143 0.000043 BFGS: 64 16:42:49 -53.098143 0.000013 BFGS: 65 16:42:49 -53.098143 0.000002 BFGS: 66 16:42:50 -53.098143 0.000000 BFGS: 67 16:42:50 -53.098143 0.000000 BFGS: 68 16:42:51 -53.098143 0.000000 BFGS: 69 16:42:51 -53.098143 0.000000 BFGS: 70 16:42:52 -53.098143 0.000000 BFGS: 71 16:42:52 -53.098143 0.000000 BFGS: 72 16:42:52 -53.098143 0.000000 BFGS: 73 16:42:53 -53.098143 0.000000 BFGS: 74 16:42:53 -53.098143 0.000000 BFGS: 75 16:42:54 -53.098143 0.000000 BFGS: 76 16:42:54 -53.098143 0.000000 BFGS: 77 16:42:54 -53.098143 0.000000 BFGS: 78 16:42:55 -53.098143 0.000000 BFGS: 79 16:42:55 -53.098143 0.000000 BFGS: 80 16:42:56 -53.098143 0.000000 Minimization converged after 80 steps. Maximum force component: 1.7432413384391307e-09 eV/Angstrom Maximum stress component: 2.7837130313260896e-11 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 = [[1.19280751e-32 3.75255420e-01 2.39778171e-01] [0.00000000e+00 6.24744580e-01 2.39778171e-01] [5.00000000e-01 8.75255420e-01 7.60221829e-01] [5.00000000e-01 1.24744580e-01 7.60221829e-01] [6.39489645e-01 0.00000000e+00 9.75333674e-01] [3.60510355e-01 4.24965742e-34 9.75333674e-01] [8.60510355e-01 5.00000000e-01 2.46663262e-02] [1.39489645e-01 5.00000000e-01 2.46663262e-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] [3.83284590e-33 1.93938006e-01 6.33292427e-01] [0.00000000e+00 8.06061994e-01 6.33292427e-01] [5.00000000e-01 6.93938006e-01 3.66707573e-01] [5.00000000e-01 3.06061994e-01 3.66707573e-01]] cellpar = Cell([5.492586337906765, 6.139403230738507, 5.034496286505576]) forces = [[ 0.00000000e+00 -1.74324134e-09 -1.24679359e-10] [ 2.70805414e-31 1.74324134e-09 -1.24679359e-10] [-1.35402707e-31 -1.74324134e-09 1.24679359e-10] [ 1.35402707e-31 1.74324134e-09 1.24679359e-10] [-8.88609980e-10 0.00000000e+00 -1.06789797e-10] [ 8.88609980e-10 0.00000000e+00 -1.06789797e-10] [ 8.88609980e-10 0.00000000e+00 1.06789797e-10] [-8.88609980e-10 0.00000000e+00 1.06789797e-10] [ 0.00000000e+00 0.00000000e+00 -2.51684228e-10] [ 0.00000000e+00 0.00000000e+00 2.51684228e-10] [ 0.00000000e+00 0.00000000e+00 2.08401530e-11] [ 0.00000000e+00 0.00000000e+00 -2.08401530e-11] [ 0.00000000e+00 0.00000000e+00 5.82127998e-11] [ 0.00000000e+00 0.00000000e+00 -5.82127998e-11] [ 0.00000000e+00 -3.57036432e-11 1.45500623e-10] [ 0.00000000e+00 3.57036432e-11 1.45500623e-10] [ 1.79831721e-32 -3.57036432e-11 -1.45500623e-10] [-1.69253384e-32 3.57036432e-11 -1.45500623e-10]] stress = [ 1.79266797e-11 -2.78371303e-11 -2.27292395e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.901491527299687 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0