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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_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 16:18:39 -43.221340 12.9927 BFGS: 1 16:18:40 -45.784366 4.1246 BFGS: 2 16:18:40 -45.309235 16.0190 BFGS: 3 16:18:40 -45.791758 3.0894 BFGS: 4 16:18:40 -45.796698 4.3062 BFGS: 5 16:18:40 -45.809229 0.3685 BFGS: 6 16:18:40 -45.808271 0.2924 BFGS: 7 16:18:40 -45.816339 0.2521 BFGS: 8 16:18:40 -45.846277 0.6260 BFGS: 9 16:18:40 -45.875426 0.8802 BFGS: 10 16:18:40 -45.904107 0.9743 BFGS: 11 16:18:40 -45.932185 0.9802 BFGS: 12 16:18:40 -45.959456 0.9334 BFGS: 13 16:18:40 -45.985745 0.8545 BFGS: 14 16:18:40 -46.010933 0.7558 BFGS: 15 16:18:40 -46.034955 0.6457 BFGS: 16 16:18:40 -46.057786 0.5293 BFGS: 17 16:18:40 -46.079437 0.4231 BFGS: 18 16:18:40 -46.099936 0.3846 BFGS: 19 16:18:40 -46.119326 0.3462 BFGS: 20 16:18:40 -46.137653 0.3082 BFGS: 21 16:18:40 -46.154969 0.2710 BFGS: 22 16:18:40 -46.171327 0.2347 BFGS: 23 16:18:40 -46.186777 0.2631 BFGS: 24 16:18:40 -46.201370 0.3614 BFGS: 25 16:18:40 -46.215154 0.4548 BFGS: 26 16:18:40 -46.228174 0.5430 BFGS: 27 16:18:40 -46.240473 0.6259 BFGS: 28 16:18:40 -46.252092 0.7033 BFGS: 29 16:18:40 -46.263067 0.7752 BFGS: 30 16:18:40 -46.273434 0.8413 BFGS: 31 16:18:40 -46.283225 0.9015 BFGS: 32 16:18:40 -46.292468 0.9555 BFGS: 33 16:18:40 -46.301191 1.0033 BFGS: 34 16:18:40 -46.309416 1.0444 BFGS: 35 16:18:40 -46.317168 1.0788 BFGS: 36 16:18:40 -46.324466 1.1063 BFGS: 37 16:18:40 -46.331333 1.1269 BFGS: 38 16:18:40 -46.337787 1.1406 BFGS: 39 16:18:40 -46.343847 1.1472 BFGS: 40 16:18:41 -46.349529 1.1469 BFGS: 41 16:18:41 -46.354850 1.1398 BFGS: 42 16:18:41 -46.359824 1.1260 BFGS: 43 16:18:41 -46.364465 1.1058 BFGS: 44 16:18:41 -46.368787 1.0795 BFGS: 45 16:18:41 -46.372802 1.0476 BFGS: 46 16:18:41 -46.376520 1.0104 BFGS: 47 16:18:41 -46.379953 0.9685 BFGS: 48 16:18:41 -46.383108 0.9220 BFGS: 49 16:18:41 -46.385995 0.8715 BFGS: 50 16:18:41 -46.388619 0.8173 BFGS: 51 16:18:41 -46.390989 0.7597 BFGS: 52 16:18:41 -46.393110 0.6990 BFGS: 53 16:18:41 -46.394988 0.6355 BFGS: 54 16:18:41 -46.396627 0.5693 BFGS: 55 16:18:41 -46.398033 0.5002 BFGS: 56 16:18:41 -46.399209 0.4279 BFGS: 57 16:18:41 -46.400158 0.3523 BFGS: 58 16:18:41 -46.400885 0.2729 BFGS: 59 16:18:41 -46.401392 0.1887 BFGS: 60 16:18:41 -46.401683 0.0970 BFGS: 61 16:18:41 -46.401759 0.0122 BFGS: 62 16:18:41 -46.401759 0.0019 BFGS: 63 16:18:41 -46.401759 0.0023 BFGS: 64 16:18:41 -46.401758 0.0007 BFGS: 65 16:18:41 -46.401758 0.0012 BFGS: 66 16:18:41 -46.401758 0.0024 BFGS: 67 16:18:41 -46.401757 0.0052 BFGS: 68 16:18:41 -46.401757 0.0090 BFGS: 69 16:18:41 -46.401756 0.0147 BFGS: 70 16:18:41 -46.401756 0.0210 BFGS: 71 16:18:41 -46.401757 0.0228 BFGS: 72 16:18:41 -46.401761 0.0149 BFGS: 73 16:18:41 -46.401766 0.0163 BFGS: 74 16:18:41 -46.401771 0.0158 BFGS: 75 16:18:41 -46.401773 0.0033 BFGS: 76 16:18:41 -46.401774 0.0003 BFGS: 77 16:18:41 -46.401774 0.0001 BFGS: 78 16:18:41 -46.401774 0.0000 BFGS: 79 16:18:41 -46.401774 0.0000 BFGS: 80 16:18:41 -46.401774 0.0000 Minimization converged after 80 steps. Maximum force component: 1.7638904922929927e-09 eV/Angstrom Maximum stress component: 2.4400466330552283e-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 = [[4.38606819e-34 0.00000000e+00 2.50000000e-01] [0.00000000e+00 4.72164740e-34 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 4.06131032e-01] [6.66666667e-01 3.33333333e-01 9.06131032e-01] [6.66666667e-01 3.33333333e-01 5.93868968e-01] [3.33333333e-01 6.66666667e-01 9.38689683e-02] [8.89617980e-01 7.79235959e-01 2.50000000e-01] [2.20764041e-01 1.10382020e-01 2.50000000e-01] [8.89617980e-01 1.10382020e-01 2.50000000e-01] [1.10382020e-01 2.20764041e-01 7.50000000e-01] [7.79235959e-01 8.89617980e-01 7.50000000e-01] [1.10382020e-01 8.89617980e-01 7.50000000e-01]] cellpar = Cell([[6.700839351299242, -9.879937029518275e-18, -3.6534475378103617e-36], [-3.350419675649621, 5.803097104903581, -1.850863824469949e-36], [8.643426680714916e-36, -1.0379578530534274e-35, 7.629077550490696]]) forces = [[ 1.65188444e-30 -1.33520229e-30 -1.95907585e-33] [ 8.81005033e-31 -1.52594548e-30 4.86691371e-67] [-1.44803846e-27 -2.26418121e-28 8.02437470e-30] [ 2.25537288e-28 -3.90642042e-28 1.24592991e-64] [-1.48509745e-27 1.20501709e-27 1.53956859e-09] [-3.38305933e-28 -9.76605106e-28 1.53956859e-09] [ 4.51074577e-28 7.81284085e-28 -1.53956859e-09] [-1.67215960e-27 9.43055168e-28 -1.53956859e-09] [ 2.13461622e-25 1.76389049e-09 -1.17544551e-32] [-1.52757398e-09 -8.81945246e-10 -3.91815171e-33] [ 1.52757398e-09 -8.81945246e-10 -2.73953737e-46] [-6.66646874e-27 -1.76389049e-09 1.11782755e-45] [ 1.52757398e-09 8.81945246e-10 -3.91815171e-33] [-1.52757398e-09 8.81945246e-10 2.73953737e-46]] stress = [ 2.44004663e-11 2.44004663e-11 -2.39346604e-11 1.33653599e-46 1.64599276e-31 -7.09068606e-27] energy per atom = -3.2222965926736613 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0