element(s): ['N', 'O'] AFLOW prototype label: A2B5_hP14_194_bc_fh Parameter names: ['a', 'c/a', 'z3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6013', '1.1782086', '0.42288663', '0.86938668'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N', 'O', 'O'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.42288663] [0.86938668 0.73877336 0.25 ]] spacegroup = 194 cell = [[5.6013, 0, 0], [-2.80065, 4.8508680942178, 0], [0, 0, 6.5995]] ========================================= Step Time Energy fmax BFGS: 0 16:22:14 -26.334457 10.0932 BFGS: 1 16:22:14 -29.923614 5.1360 BFGS: 2 16:22:14 -31.432989 3.0894 BFGS: 3 16:22:14 -31.818522 0.5172 BFGS: 4 16:22:14 -31.839327 0.5160 BFGS: 5 16:22:14 -31.858546 0.5631 BFGS: 6 16:22:14 -31.910058 0.6805 BFGS: 7 16:22:14 -31.960175 0.8708 BFGS: 8 16:22:14 -32.011947 0.9816 BFGS: 9 16:22:14 -32.064815 1.0404 BFGS: 10 16:22:14 -32.118211 1.0689 BFGS: 11 16:22:14 -32.171563 1.0748 BFGS: 12 16:22:14 -32.224334 1.0646 BFGS: 13 16:22:14 -32.276081 1.0430 BFGS: 14 16:22:14 -32.326457 1.0135 BFGS: 15 16:22:14 -32.375208 0.9787 BFGS: 16 16:22:14 -32.422167 0.9407 BFGS: 17 16:22:14 -32.467234 0.9008 BFGS: 18 16:22:14 -32.510365 0.8600 BFGS: 19 16:22:14 -32.551556 0.8192 BFGS: 20 16:22:14 -32.590830 0.7789 BFGS: 21 16:22:14 -32.628230 0.7394 BFGS: 22 16:22:14 -32.663810 0.7010 BFGS: 23 16:22:14 -32.697633 0.6639 BFGS: 24 16:22:14 -32.729766 0.6281 BFGS: 25 16:22:14 -32.760275 0.5937 BFGS: 26 16:22:14 -32.789228 0.5608 BFGS: 27 16:22:14 -32.816692 0.5292 BFGS: 28 16:22:14 -32.842732 0.4991 BFGS: 29 16:22:14 -32.867409 0.4703 BFGS: 30 16:22:14 -32.890784 0.4428 BFGS: 31 16:22:14 -32.912915 0.4166 BFGS: 32 16:22:14 -32.933856 0.3916 BFGS: 33 16:22:14 -32.953661 0.3679 BFGS: 34 16:22:14 -32.972380 0.3453 BFGS: 35 16:22:14 -32.990060 0.3237 BFGS: 36 16:22:14 -33.006748 0.3033 BFGS: 37 16:22:14 -33.022487 0.2838 BFGS: 38 16:22:14 -33.037319 0.2653 BFGS: 39 16:22:15 -33.051284 0.2478 BFGS: 40 16:22:15 -33.064420 0.2311 BFGS: 41 16:22:15 -33.076763 0.2152 BFGS: 42 16:22:15 -33.088348 0.2002 BFGS: 43 16:22:15 -33.099209 0.1859 BFGS: 44 16:22:15 -33.109376 0.1724 BFGS: 45 16:22:15 -33.118880 0.1595 BFGS: 46 16:22:15 -33.127751 0.1474 BFGS: 47 16:22:15 -33.136016 0.1384 BFGS: 48 16:22:15 -33.143702 0.1301 BFGS: 49 16:22:15 -33.150833 0.1220 BFGS: 50 16:22:15 -33.157435 0.1143 BFGS: 51 16:22:15 -33.163531 0.1070 BFGS: 52 16:22:15 -33.169142 0.0999 BFGS: 53 16:22:15 -33.174291 0.0931 BFGS: 54 16:22:15 -33.178998 0.0865 BFGS: 55 16:22:15 -33.183283 0.0802 BFGS: 56 16:22:15 -33.187164 0.0740 BFGS: 57 16:22:15 -33.190660 0.0681 BFGS: 58 16:22:15 -33.193788 0.0624 BFGS: 59 16:22:15 -33.196564 0.0568 BFGS: 60 16:22:15 -33.199006 0.0513 BFGS: 61 16:22:15 -33.201127 0.0459 BFGS: 62 16:22:15 -33.202944 0.0406 BFGS: 63 16:22:15 -33.204470 0.0353 BFGS: 64 16:22:15 -33.205720 0.0301 BFGS: 65 16:22:15 -33.206706 0.0247 BFGS: 66 16:22:15 -33.207442 0.0192 BFGS: 67 16:22:15 -33.207940 0.0194 BFGS: 68 16:22:15 -33.208214 0.0197 BFGS: 69 16:22:15 -33.208283 0.0200 BFGS: 70 16:22:15 -33.208292 0.0200 BFGS: 71 16:22:15 -33.208358 0.0193 BFGS: 72 16:22:15 -33.208483 0.0182 BFGS: 73 16:22:15 -33.208838 0.0351 BFGS: 74 16:22:15 -33.209401 0.0529 BFGS: 75 16:22:15 -33.210226 0.0676 BFGS: 76 16:22:15 -33.211300 0.0802 BFGS: 77 16:22:15 -33.212287 0.0878 BFGS: 78 16:22:15 -33.213230 0.0928 BFGS: 79 16:22:15 -33.214143 0.0960 BFGS: 80 16:22:15 -33.215030 0.0978 BFGS: 81 16:22:15 -33.215893 0.0985 BFGS: 82 16:22:15 -33.216730 0.0982 BFGS: 83 16:22:15 -33.217539 0.0972 BFGS: 84 16:22:15 -33.218319 0.0955 BFGS: 85 16:22:15 -33.219068 0.0931 BFGS: 86 16:22:15 -33.219783 0.0901 BFGS: 87 16:22:15 -33.220461 0.0865 BFGS: 88 16:22:15 -33.221100 0.0839 BFGS: 89 16:22:15 -33.221698 0.0811 BFGS: 90 16:22:15 -33.222250 0.0775 BFGS: 91 16:22:15 -33.222756 0.0732 BFGS: 92 16:22:15 -33.223211 0.0680 BFGS: 93 16:22:15 -33.223611 0.0618 BFGS: 94 16:22:15 -33.223954 0.0546 BFGS: 95 16:22:15 -33.224235 0.0461 BFGS: 96 16:22:15 -33.224448 0.0359 BFGS: 97 16:22:15 -33.224588 0.0235 BFGS: 98 16:22:15 -33.224646 0.0068 BFGS: 99 16:22:15 -33.224648 0.0026 BFGS: 100 16:22:15 -33.224649 0.0009 BFGS: 101 16:22:16 -33.224649 0.0012 BFGS: 102 16:22:16 -33.224649 0.0003 BFGS: 103 16:22:16 -33.224649 0.0001 BFGS: 104 16:22:16 -33.224649 0.0000 BFGS: 105 16:22:16 -33.224649 0.0000 BFGS: 106 16:22:16 -33.224649 0.0000 BFGS: 107 16:22:16 -33.224649 0.0000 Minimization converged after 107 steps. Maximum force component: 1.4315475295868097e-09 eV/Angstrom Maximum stress component: 2.0649298523761206e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[8.10393185e-35 0.00000000e+00 2.50000000e-01] [1.02409206e-34 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 4.28893090e-01] [6.66666667e-01 3.33333333e-01 9.28893090e-01] [6.66666667e-01 3.33333333e-01 5.71106910e-01] [3.33333333e-01 6.66666667e-01 7.11069100e-02] [8.88154332e-01 7.76308665e-01 2.50000000e-01] [2.23691335e-01 1.11845668e-01 2.50000000e-01] [8.88154332e-01 1.11845668e-01 2.50000000e-01] [1.11845668e-01 2.23691335e-01 7.50000000e-01] [7.76308665e-01 8.88154332e-01 7.50000000e-01] [1.11845668e-01 8.88154332e-01 7.50000000e-01]] cellpar = Cell([[7.102690908910101, -6.76068501770331e-17, -7.249916567759909e-36], [-3.5513454544550505, 6.151110762344933, -6.996210056822105e-37], [1.9691959717751188e-35, -1.94441841485744e-35, 7.199587527909827]]) forces = [[ 2.33459799e-31 6.06546351e-31 1.44436471e-34] [ 5.83649498e-32 -1.01091058e-31 1.14979929e-68] [ 2.30567998e-27 -1.50914102e-27 1.21162094e-28] [-2.44277743e-27 1.27168129e-27 -1.21162094e-28] [-3.34896258e-28 1.65988359e-28 7.36310498e-10] [ 3.66075909e-28 -3.85068478e-28 7.36310498e-10] [ 5.30382362e-28 -4.14915613e-29 -7.36310498e-10] [-3.56000659e-28 2.02542254e-28 -7.36310498e-10] [ 6.94790086e-27 1.43154753e-09 9.24393414e-34] [-1.23975653e-09 -7.15773765e-10 -4.62196707e-34] [ 1.23975653e-09 -7.15773765e-10 -9.24393414e-34] [-6.94790086e-27 -1.43154753e-09 -3.46647530e-34] [ 1.23975653e-09 7.15773765e-10 6.93295060e-34] [-1.23975653e-09 7.15773765e-10 -2.31098353e-34]] stress = [ 2.06492985e-11 2.06492985e-11 -1.13342685e-11 3.99013223e-30 1.64550280e-30 -1.50897307e-27] energy per atom = -2.2862441611062114 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0