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 16:21:15 -31.396236 10.827054 BFGS: 1 16:21:15 -34.783955 4.538272 BFGS: 2 16:21:15 -39.139262 4.850474 BFGS: 3 16:21:15 -36.640855 26.631550 BFGS: 4 16:21:16 -39.139393 1.653731 BFGS: 5 16:21:16 -39.176691 1.635103 BFGS: 6 16:21:16 -34.378580 5.927456 BFGS: 7 16:21:16 -38.528447 20.917420 BFGS: 8 16:21:16 -37.930821 22.105505 BFGS: 9 16:21:16 -38.998491 1.641253 BFGS: 10 16:21:16 -39.025757 1.643839 BFGS: 11 16:21:16 -34.868016 4.201743 BFGS: 12 16:21:16 -39.189483 1.026766 BFGS: 13 16:21:16 -39.058239 1.649226 BFGS: 14 16:21:16 -39.153920 1.649003 BFGS: 15 16:21:16 -34.480130 5.653403 BFGS: 16 16:21:16 -38.733873 17.063211 BFGS: 17 16:21:16 -37.623102 25.322539 BFGS: 18 16:21:16 -39.034809 1.644597 BFGS: 19 16:21:16 -39.062515 1.649483 BFGS: 20 16:21:16 -34.753059 4.669331 BFGS: 21 16:21:16 -39.150621 4.227006 BFGS: 22 16:21:16 -36.495618 26.129445 BFGS: 23 16:21:16 -39.144451 1.651863 BFGS: 24 16:21:16 -39.183254 1.489072 BFGS: 25 16:21:16 -35.348372 9.534282 BFGS: 26 16:21:16 -39.164999 3.333677 BFGS: 27 16:21:16 -39.065364 1.649818 BFGS: 28 16:21:16 -39.120556 1.655709 BFGS: 29 16:21:16 -34.559262 5.409600 BFGS: 30 16:21:16 -38.956241 11.604472 BFGS: 31 16:21:16 -37.287472 27.015441 BFGS: 32 16:21:16 -39.079146 1.652597 BFGS: 33 16:21:16 -39.109528 1.655988 BFGS: 34 16:21:16 -34.618987 5.199277 BFGS: 35 16:21:16 -39.008019 10.026907 BFGS: 36 16:21:16 -37.108016 27.293660 BFGS: 37 16:21:16 -39.091644 1.654251 BFGS: 38 16:21:16 -39.123272 1.655639 BFGS: 39 16:21:16 -34.562526 5.397470 BFGS: 40 16:21:16 -38.940688 12.048318 BFGS: 41 16:21:16 -37.301226 26.974442 BFGS: 42 16:21:16 -39.075353 1.651815 BFGS: 43 16:21:16 -39.105461 1.655654 BFGS: 44 16:21:16 -34.627983 5.166474 BFGS: 45 16:21:16 -39.026007 9.436685 BFGS: 46 16:21:16 -37.062653 27.309181 BFGS: 47 16:21:16 -39.096644 1.654781 BFGS: 48 16:21:16 -39.128767 1.655067 BFGS: 49 16:21:16 -34.544461 5.456785 BFGS: 50 16:21:16 -38.909254 12.910647 BFGS: 51 16:21:16 -37.371537 26.742507 BFGS: 52 16:21:16 -39.068301 1.650507 BFGS: 53 16:21:16 -39.097892 1.654969 BFGS: 54 16:21:16 -34.652983 5.072293 BFGS: 55 16:21:16 -39.055634 8.405544 BFGS: 56 16:21:16 -36.967659 27.276170 BFGS: 57 16:21:16 -39.105363 1.655448 BFGS: 58 16:21:17 -39.138476 1.653348 BFGS: 59 16:21:17 -34.509531 5.566987 BFGS: 60 16:21:17 -38.847855 14.478232 BFGS: 61 16:21:17 -37.499199 26.145802 BFGS: 62 16:21:17 -39.055331 1.648112 BFGS: 63 16:21:17 -39.084142 1.653170 BFGS: 64 16:21:17 -34.698372 4.893536 BFGS: 65 16:21:17 -39.100110 6.672850 BFGS: 66 16:21:17 -36.801066 27.034021 BFGS: 67 16:21:17 -39.120824 1.655557 BFGS: 68 16:21:17 -39.155881 1.647495 BFGS: 69 16:21:17 -34.446356 5.750697 BFGS: 70 16:21:17 -38.717672 17.398682 BFGS: 71 16:21:17 -37.718588 24.518587 BFGS: 72 16:21:17 -39.030063 1.643903 BFGS: 73 16:21:17 -39.057908 1.648621 BFGS: 74 16:21:17 -34.779928 4.554238 BFGS: 75 16:21:17 -39.157218 3.834169 BFGS: 76 16:21:17 -36.526522 26.247181 BFGS: 77 16:21:17 -39.150338 1.649781 BFGS: 78 16:21:17 -39.187907 1.114866 BFGS: 79 16:21:17 -39.010185 9.956174 BFGS: 80 16:21:17 -39.191898 0.484738 BFGS: 81 16:21:17 -39.192573 0.190305 BFGS: 82 16:21:17 -39.192674 0.011163 BFGS: 83 16:21:17 -39.192677 0.004336 BFGS: 84 16:21:17 -39.192682 0.014940 BFGS: 85 16:21:17 -39.192692 0.041003 BFGS: 86 16:21:17 -39.192714 0.079684 BFGS: 87 16:21:17 -39.192757 0.128754 BFGS: 88 16:21:17 -39.192825 0.167035 BFGS: 89 16:21:17 -39.192901 0.151683 BFGS: 90 16:21:17 -39.192945 0.070390 BFGS: 91 16:21:17 -39.192949 0.009178 BFGS: 92 16:21:17 -39.192951 0.000360 BFGS: 93 16:21:17 -39.192952 0.000115 BFGS: 94 16:21:17 -39.192952 0.000010 BFGS: 95 16:21:17 -39.192952 0.000001 BFGS: 96 16:21:17 -39.192952 0.000001 BFGS: 97 16:21:17 -39.192952 0.000000 BFGS: 98 16:21:17 -39.192952 0.000000 BFGS: 99 16:21:17 -39.192952 0.000000 BFGS: 100 16:21:17 -39.192952 0.000001 BFGS: 101 16:21:17 -39.192952 0.000001 BFGS: 102 16:21:17 -39.192952 0.000001 BFGS: 103 16:21:17 -39.192952 0.000000 BFGS: 104 16:21:17 -39.192952 0.000000 BFGS: 105 16:21:17 -39.192952 0.000000 BFGS: 106 16:21:17 -39.192952 0.000000 BFGS: 107 16:21:17 -39.192952 0.000000 BFGS: 108 16:21:17 -39.192952 0.000001 BFGS: 109 16:21:17 -39.192952 0.000000 BFGS: 110 16:21:17 -39.192952 0.000001 BFGS: 111 16:21:17 -39.192952 0.000001 BFGS: 112 16:21:17 -39.192952 0.000001 BFGS: 113 16:21:17 -39.192952 0.000000 BFGS: 114 16:21:18 -39.192952 0.000000 BFGS: 115 16:21:18 -39.192952 0.000000 BFGS: 116 16:21:18 -39.192952 0.000001 BFGS: 117 16:21:18 -39.192952 0.000000 BFGS: 118 16:21:18 -39.192952 0.000002 BFGS: 119 16:21:18 -39.192952 0.000000 BFGS: 120 16:21:18 -39.192952 0.000000 BFGS: 121 16:21:18 -39.192952 0.000000 BFGS: 122 16:21:18 -39.192952 0.000001 BFGS: 123 16:21:18 -39.192952 0.000000 BFGS: 124 16:21:18 -39.192952 0.000000 BFGS: 125 16:21:18 -39.192952 0.000000 BFGS: 126 16:21:18 -39.192952 0.000000 BFGS: 127 16:21:18 -39.192952 0.000000 Minimization converged after 127 steps. Maximum force component: 1.16159421063015e-09 eV/Angstrom Maximum stress component: 2.7844277414832836e-11 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 1.34326935e-51 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.9692377418836635, 2.6493062117771015e-35, 0.0], [8.200645587798169e-35, 5.9692377418836635, 0.0], [0.0, 0.0, 5.9692377418836635]]) forces = [[-1.16159421e-09 -1.16159421e-09 -1.16159421e-09] [ 1.16159421e-09 1.16159421e-09 -1.16159421e-09] [ 1.16159421e-09 -1.16159421e-09 1.16159421e-09] [-1.16159421e-09 1.16159421e-09 1.16159421e-09] [ 1.16159421e-09 1.16159421e-09 1.16159421e-09] [-1.16159421e-09 -1.16159421e-09 1.16159421e-09] [-1.16159421e-09 1.16159421e-09 -1.16159421e-09] [ 1.16159421e-09 -1.16159421e-09 -1.16159421e-09] [ 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 = [ 2.78442774e-11 2.78442774e-11 2.78442774e-11 0.00000000e+00 0.00000000e+00 -8.36099964e-62] energy per atom = -3.1673197526940426 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0