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 15:59:32 -26.334457 10.093167 BFGS: 1 15:59:32 -29.923614 5.136035 BFGS: 2 15:59:33 -31.432989 3.089359 BFGS: 3 15:59:34 -31.818522 0.517188 BFGS: 4 15:59:34 -31.839327 0.515960 BFGS: 5 15:59:35 -31.858546 0.563149 BFGS: 6 15:59:35 -31.910058 0.680543 BFGS: 7 15:59:36 -31.960175 0.870754 BFGS: 8 15:59:37 -32.011947 0.981618 BFGS: 9 15:59:37 -32.064815 1.040357 BFGS: 10 15:59:38 -32.118211 1.068947 BFGS: 11 15:59:38 -32.171563 1.074788 BFGS: 12 15:59:39 -32.224334 1.064573 BFGS: 13 15:59:39 -32.276081 1.042980 BFGS: 14 15:59:40 -32.326457 1.013500 BFGS: 15 15:59:40 -32.375208 0.978750 BFGS: 16 15:59:41 -32.422167 0.940687 BFGS: 17 15:59:42 -32.467234 0.900757 BFGS: 18 15:59:42 -32.510365 0.860015 BFGS: 19 15:59:43 -32.551556 0.819216 BFGS: 20 15:59:43 -32.590830 0.778895 BFGS: 21 15:59:44 -32.628230 0.739419 BFGS: 22 15:59:44 -32.663810 0.701036 BFGS: 23 15:59:45 -32.697633 0.663906 BFGS: 24 15:59:45 -32.729766 0.628124 BFGS: 25 15:59:46 -32.760275 0.593740 BFGS: 26 15:59:46 -32.789228 0.560775 BFGS: 27 15:59:47 -32.816692 0.529222 BFGS: 28 15:59:47 -32.842732 0.499062 BFGS: 29 15:59:48 -32.867409 0.470265 BFGS: 30 15:59:48 -32.890784 0.442792 BFGS: 31 15:59:49 -32.912915 0.416601 BFGS: 32 15:59:49 -32.933856 0.391647 BFGS: 33 15:59:50 -32.953661 0.367885 BFGS: 34 15:59:50 -32.972380 0.345266 BFGS: 35 15:59:51 -32.990060 0.323746 BFGS: 36 15:59:51 -33.006748 0.303278 BFGS: 37 15:59:52 -33.022487 0.283818 BFGS: 38 15:59:52 -33.037319 0.265324 BFGS: 39 15:59:53 -33.051284 0.247752 BFGS: 40 15:59:53 -33.064420 0.231063 BFGS: 41 15:59:54 -33.076763 0.215217 BFGS: 42 15:59:54 -33.088348 0.200177 BFGS: 43 15:59:55 -33.099209 0.185908 BFGS: 44 15:59:55 -33.109376 0.172374 BFGS: 45 15:59:56 -33.118880 0.159542 BFGS: 46 15:59:56 -33.127751 0.147382 BFGS: 47 15:59:56 -33.136016 0.138449 BFGS: 48 15:59:57 -33.143702 0.130063 BFGS: 49 15:59:57 -33.150833 0.122033 BFGS: 50 15:59:58 -33.157435 0.114339 BFGS: 51 15:59:58 -33.163531 0.106958 BFGS: 52 15:59:59 -33.169142 0.099871 BFGS: 53 15:59:59 -33.174291 0.093056 BFGS: 54 16:00:00 -33.178998 0.086494 BFGS: 55 16:00:00 -33.183283 0.080164 BFGS: 56 16:00:01 -33.187164 0.074047 BFGS: 57 16:00:01 -33.190660 0.068122 BFGS: 58 16:00:02 -33.193788 0.062369 BFGS: 59 16:00:02 -33.196564 0.056766 BFGS: 60 16:00:02 -33.199006 0.051290 BFGS: 61 16:00:03 -33.201127 0.045914 BFGS: 62 16:00:03 -33.202944 0.040611 BFGS: 63 16:00:04 -33.204470 0.035343 BFGS: 64 16:00:04 -33.205720 0.030068 BFGS: 65 16:00:05 -33.206706 0.024725 BFGS: 66 16:00:05 -33.207442 0.019225 BFGS: 67 16:00:05 -33.207940 0.019397 BFGS: 68 16:00:06 -33.208214 0.019686 BFGS: 69 16:00:06 -33.208283 0.019981 BFGS: 70 16:00:07 -33.208292 0.019965 BFGS: 71 16:00:07 -33.208358 0.019313 BFGS: 72 16:00:08 -33.208483 0.018237 BFGS: 73 16:00:08 -33.208838 0.035093 BFGS: 74 16:00:08 -33.209401 0.052873 BFGS: 75 16:00:09 -33.210226 0.067579 BFGS: 76 16:00:09 -33.211300 0.080248 BFGS: 77 16:00:09 -33.212287 0.087796 BFGS: 78 16:00:10 -33.213230 0.092850 BFGS: 79 16:00:10 -33.214143 0.095960 BFGS: 80 16:00:10 -33.215030 0.097773 BFGS: 81 16:00:11 -33.215893 0.098453 BFGS: 82 16:00:11 -33.216730 0.098241 BFGS: 83 16:00:11 -33.217539 0.097215 BFGS: 84 16:00:12 -33.218319 0.095485 BFGS: 85 16:00:12 -33.219068 0.093095 BFGS: 86 16:00:12 -33.219783 0.090097 BFGS: 87 16:00:13 -33.220461 0.086514 BFGS: 88 16:00:13 -33.221100 0.083880 BFGS: 89 16:00:13 -33.221698 0.081070 BFGS: 90 16:00:14 -33.222250 0.077523 BFGS: 91 16:00:14 -33.222756 0.073188 BFGS: 92 16:00:14 -33.223211 0.067994 BFGS: 93 16:00:15 -33.223611 0.061845 BFGS: 94 16:00:15 -33.223954 0.054607 BFGS: 95 16:00:16 -33.224235 0.046079 BFGS: 96 16:00:16 -33.224448 0.035929 BFGS: 97 16:00:16 -33.224588 0.023501 BFGS: 98 16:00:17 -33.224646 0.006841 BFGS: 99 16:00:17 -33.224648 0.002608 BFGS: 100 16:00:17 -33.224649 0.000900 BFGS: 101 16:00:18 -33.224649 0.001161 BFGS: 102 16:00:18 -33.224649 0.000350 BFGS: 103 16:00:18 -33.224649 0.000113 BFGS: 104 16:00:18 -33.224649 0.000012 BFGS: 105 16:00:19 -33.224649 0.000000 BFGS: 106 16:00:19 -33.224649 0.000000 BFGS: 107 16:00:20 -33.224649 0.000000 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