element(s): ['N', 'O'] AFLOW prototype label: A2B_cP12_205_c_a Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9523', '0.11611395'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O'] representative atom coordinates = [[0.11611395 0.11611395 0.11611395] [0. 0. 0. ]] spacegroup = 205 cell = [[5.9523, 0, 0], [0, 5.9523, 0], [0, 0, 5.9523]] ========================================= Step Time Energy fmax BFGS: 0 15:02:31 -31.396236 10.8271 BFGS: 1 15:02:31 -34.783955 4.5383 BFGS: 2 15:02:31 -39.139262 4.8505 BFGS: 3 15:02:31 -36.640855 26.6315 BFGS: 4 15:02:31 -39.139393 1.6537 BFGS: 5 15:02:31 -39.176691 1.6351 BFGS: 6 15:02:31 -34.378580 5.9275 BFGS: 7 15:02:31 -38.528447 20.9174 BFGS: 8 15:02:31 -37.930821 22.1055 BFGS: 9 15:02:31 -38.998491 1.6413 BFGS: 10 15:02:31 -39.025757 1.6438 BFGS: 11 15:02:31 -34.868016 4.2017 BFGS: 12 15:02:31 -39.189483 1.0268 BFGS: 13 15:02:31 -39.058239 1.6492 BFGS: 14 15:02:31 -39.153920 1.6490 BFGS: 15 15:02:31 -34.480130 5.6534 BFGS: 16 15:02:31 -38.733873 17.0632 BFGS: 17 15:02:31 -37.623102 25.3225 BFGS: 18 15:02:31 -39.034809 1.6446 BFGS: 19 15:02:31 -39.062515 1.6495 BFGS: 20 15:02:31 -34.753059 4.6693 BFGS: 21 15:02:31 -39.150621 4.2270 BFGS: 22 15:02:31 -36.495618 26.1294 BFGS: 23 15:02:31 -39.144451 1.6519 BFGS: 24 15:02:31 -39.183254 1.4891 BFGS: 25 15:02:31 -35.348372 9.5343 BFGS: 26 15:02:31 -39.164999 3.3337 BFGS: 27 15:02:31 -39.065364 1.6498 BFGS: 28 15:02:31 -39.120556 1.6557 BFGS: 29 15:02:31 -34.559262 5.4096 BFGS: 30 15:02:31 -38.956241 11.6045 BFGS: 31 15:02:31 -37.287471 27.0154 BFGS: 32 15:02:31 -39.079146 1.6526 BFGS: 33 15:02:31 -39.109529 1.6560 BFGS: 34 15:02:31 -34.618987 5.1993 BFGS: 35 15:02:31 -39.008019 10.0269 BFGS: 36 15:02:31 -37.108017 27.2937 BFGS: 37 15:02:31 -39.091644 1.6543 BFGS: 38 15:02:31 -39.123272 1.6556 BFGS: 39 15:02:31 -34.562527 5.3975 BFGS: 40 15:02:31 -38.940689 12.0483 BFGS: 41 15:02:31 -37.301225 26.9744 BFGS: 42 15:02:31 -39.075353 1.6518 BFGS: 43 15:02:31 -39.105461 1.6557 BFGS: 44 15:02:31 -34.627983 5.1665 BFGS: 45 15:02:31 -39.026006 9.4367 BFGS: 46 15:02:31 -37.062654 27.3092 BFGS: 47 15:02:31 -39.096643 1.6548 BFGS: 48 15:02:32 -39.128767 1.6551 BFGS: 49 15:02:32 -34.544462 5.4568 BFGS: 50 15:02:32 -38.909255 12.9106 BFGS: 51 15:02:32 -37.371535 26.7425 BFGS: 52 15:02:32 -39.068301 1.6505 BFGS: 53 15:02:32 -39.097892 1.6550 BFGS: 54 15:02:32 -34.652982 5.0723 BFGS: 55 15:02:32 -39.055633 8.4056 BFGS: 56 15:02:32 -36.967662 27.2762 BFGS: 57 15:02:32 -39.105363 1.6554 BFGS: 58 15:02:32 -39.138476 1.6533 BFGS: 59 15:02:32 -34.509532 5.5670 BFGS: 60 15:02:32 -38.847856 14.4782 BFGS: 61 15:02:32 -37.499195 26.1458 BFGS: 62 15:02:32 -39.055332 1.6481 BFGS: 63 15:02:32 -39.084142 1.6532 BFGS: 64 15:02:32 -34.698371 4.8935 BFGS: 65 15:02:32 -39.100109 6.6729 BFGS: 66 15:02:32 -36.801069 27.0340 BFGS: 67 15:02:32 -39.120824 1.6556 BFGS: 68 15:02:32 -39.155881 1.6475 BFGS: 69 15:02:32 -34.446358 5.7507 BFGS: 70 15:02:32 -38.717675 17.3986 BFGS: 71 15:02:32 -37.718583 24.5186 BFGS: 72 15:02:32 -39.030063 1.6439 BFGS: 73 15:02:32 -39.057909 1.6486 BFGS: 74 15:02:32 -34.779926 4.5542 BFGS: 75 15:02:32 -39.157217 3.8342 BFGS: 76 15:02:32 -36.526528 26.2472 BFGS: 77 15:02:32 -39.150338 1.6498 BFGS: 78 15:02:32 -39.187907 1.1149 BFGS: 79 15:02:32 -39.010113 9.9585 BFGS: 80 15:02:32 -39.191898 0.4848 BFGS: 81 15:02:32 -39.192573 0.1904 BFGS: 82 15:02:32 -39.192674 0.0112 BFGS: 83 15:02:32 -39.192677 0.0043 BFGS: 84 15:02:32 -39.192681 0.0149 BFGS: 85 15:02:32 -39.192692 0.0410 BFGS: 86 15:02:32 -39.192714 0.0797 BFGS: 87 15:02:32 -39.192757 0.1287 BFGS: 88 15:02:32 -39.192825 0.1670 BFGS: 89 15:02:32 -39.192901 0.1517 BFGS: 90 15:02:32 -39.192945 0.0704 BFGS: 91 15:02:32 -39.192949 0.0092 BFGS: 92 15:02:32 -39.192951 0.0004 BFGS: 93 15:02:32 -39.192952 0.0001 BFGS: 94 15:02:32 -39.192952 0.0000 BFGS: 95 15:02:32 -39.192952 0.0000 BFGS: 96 15:02:32 -39.192952 0.0000 BFGS: 97 15:02:32 -39.192952 0.0000 Minimization converged after 97 steps. Maximum force component: 1.7621565807117533e-10 eV/Angstrom Maximum stress component: 3.2789405018599423e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[1.06972469e-01 1.06972469e-01 1.06972469e-01] [3.93027531e-01 8.93027531e-01 6.06972469e-01] [8.93027531e-01 6.06972469e-01 3.93027531e-01] [6.06972469e-01 3.93027531e-01 8.93027531e-01] [8.93027531e-01 8.93027531e-01 8.93027531e-01] [6.06972469e-01 1.06972469e-01 3.93027531e-01] [1.06972469e-01 3.93027531e-01 6.06972469e-01] [3.93027531e-01 6.06972469e-01 1.06972469e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 4.47756452e-52 5.00000000e-01] [1.79102581e-51 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.969237742454282, 3.0578087591549617e-35, 0.0], [8.200561004498501e-35, 5.969237742454282, 0.0], [0.0, 0.0, 5.969237742454282]]) forces = [[ 1.76215658e-10 1.76215658e-10 1.76215658e-10] [-1.76215658e-10 -1.76215658e-10 1.76215658e-10] [-1.76215658e-10 1.76215658e-10 -1.76215658e-10] [ 1.76215658e-10 -1.76215658e-10 -1.76215658e-10] [-1.76215658e-10 -1.76215658e-10 -1.76215658e-10] [ 1.76215658e-10 1.76215658e-10 -1.76215658e-10] [ 1.76215658e-10 -1.76215658e-10 1.76215658e-10] [-1.76215658e-10 1.76215658e-10 1.76215658e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.27894050e-12 -3.27894050e-12 -3.27894050e-12 0.00000000e+00 0.00000000e+00 -4.12855735e-63] energy per atom = -3.1673197531468804 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0