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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 15:15:48 -31.396236 10.827054 BFGS: 1 15:15:48 -34.783955 4.538272 BFGS: 2 15:15:48 -39.139262 4.850474 BFGS: 3 15:15:48 -36.640855 26.631550 BFGS: 4 15:15:48 -39.139393 1.653731 BFGS: 5 15:15:48 -39.176691 1.635103 BFGS: 6 15:15:48 -34.378580 5.927456 BFGS: 7 15:15:49 -38.528447 20.917420 BFGS: 8 15:15:49 -37.930821 22.105505 BFGS: 9 15:15:49 -38.998491 1.641253 BFGS: 10 15:15:49 -39.025757 1.643839 BFGS: 11 15:15:49 -34.868016 4.201743 BFGS: 12 15:15:49 -39.189483 1.026766 BFGS: 13 15:15:49 -39.058239 1.649226 BFGS: 14 15:15:49 -39.153920 1.649003 BFGS: 15 15:15:49 -34.480130 5.653403 BFGS: 16 15:15:49 -38.733873 17.063211 BFGS: 17 15:15:49 -37.623102 25.322539 BFGS: 18 15:15:49 -39.034809 1.644597 BFGS: 19 15:15:49 -39.062515 1.649483 BFGS: 20 15:15:49 -34.753059 4.669331 BFGS: 21 15:15:49 -39.150621 4.227006 BFGS: 22 15:15:49 -36.495618 26.129445 BFGS: 23 15:15:49 -39.144451 1.651863 BFGS: 24 15:15:49 -39.183254 1.489072 BFGS: 25 15:15:49 -35.348372 9.534283 BFGS: 26 15:15:49 -39.164999 3.333678 BFGS: 27 15:15:49 -39.065364 1.649818 BFGS: 28 15:15:49 -39.120556 1.655709 BFGS: 29 15:15:49 -34.559262 5.409600 BFGS: 30 15:15:49 -38.956241 11.604465 BFGS: 31 15:15:49 -37.287471 27.015443 BFGS: 32 15:15:49 -39.079146 1.652597 BFGS: 33 15:15:49 -39.109529 1.655988 BFGS: 34 15:15:49 -34.618987 5.199277 BFGS: 35 15:15:49 -39.008019 10.026917 BFGS: 36 15:15:49 -37.108017 27.293660 BFGS: 37 15:15:49 -39.091644 1.654251 BFGS: 38 15:15:49 -39.123272 1.655639 BFGS: 39 15:15:49 -34.562527 5.397469 BFGS: 40 15:15:49 -38.940689 12.048306 BFGS: 41 15:15:49 -37.301225 26.974445 BFGS: 42 15:15:49 -39.075353 1.651815 BFGS: 43 15:15:49 -39.105461 1.655654 BFGS: 44 15:15:49 -34.627983 5.166475 BFGS: 45 15:15:49 -39.026006 9.436700 BFGS: 46 15:15:50 -37.062654 27.309181 BFGS: 47 15:15:50 -39.096643 1.654781 BFGS: 48 15:15:50 -39.128767 1.655067 BFGS: 49 15:15:50 -34.544462 5.456783 BFGS: 50 15:15:50 -38.909255 12.910625 BFGS: 51 15:15:50 -37.371535 26.742514 BFGS: 52 15:15:50 -39.068301 1.650507 BFGS: 53 15:15:50 -39.097892 1.654969 BFGS: 54 15:15:50 -34.652982 5.072295 BFGS: 55 15:15:50 -39.055633 8.405569 BFGS: 56 15:15:50 -36.967662 27.276172 BFGS: 57 15:15:50 -39.105363 1.655448 BFGS: 58 15:15:50 -39.138476 1.653348 BFGS: 59 15:15:50 -34.509532 5.566984 BFGS: 60 15:15:50 -38.847856 14.478195 BFGS: 61 15:15:50 -37.499195 26.145819 BFGS: 62 15:15:50 -39.055332 1.648112 BFGS: 63 15:15:50 -39.084142 1.653170 BFGS: 64 15:15:50 -34.698371 4.893540 BFGS: 65 15:15:50 -39.100109 6.672888 BFGS: 66 15:15:50 -36.801069 27.034029 BFGS: 67 15:15:50 -39.120824 1.655557 BFGS: 68 15:15:50 -39.155881 1.647495 BFGS: 69 15:15:50 -34.446358 5.750693 BFGS: 70 15:15:50 -38.717675 17.398613 BFGS: 71 15:15:50 -37.718583 24.518634 BFGS: 72 15:15:50 -39.030063 1.643903 BFGS: 73 15:15:50 -39.057909 1.648621 BFGS: 74 15:15:50 -34.779926 4.554246 BFGS: 75 15:15:51 -39.157217 3.834231 BFGS: 76 15:15:51 -36.526528 26.247203 BFGS: 77 15:15:51 -39.150338 1.649782 BFGS: 78 15:15:51 -39.187907 1.114922 BFGS: 79 15:15:51 -39.010113 9.958483 BFGS: 80 15:15:51 -39.191898 0.484812 BFGS: 81 15:15:51 -39.192573 0.190355 BFGS: 82 15:15:51 -39.192674 0.011168 BFGS: 83 15:15:51 -39.192677 0.004336 BFGS: 84 15:15:51 -39.192681 0.014934 BFGS: 85 15:15:51 -39.192692 0.040987 BFGS: 86 15:15:51 -39.192714 0.079671 BFGS: 87 15:15:51 -39.192757 0.128729 BFGS: 88 15:15:51 -39.192825 0.167029 BFGS: 89 15:15:51 -39.192901 0.151713 BFGS: 90 15:15:52 -39.192945 0.070434 BFGS: 91 15:15:52 -39.192949 0.009190 BFGS: 92 15:15:52 -39.192951 0.000362 BFGS: 93 15:15:52 -39.192952 0.000116 BFGS: 94 15:15:52 -39.192952 0.000010 BFGS: 95 15:15:52 -39.192952 0.000000 BFGS: 96 15:15:52 -39.192952 0.000000 BFGS: 97 15:15:52 -39.192952 0.000000 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