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 17:23:47 -31.396236 10.827054 BFGS: 1 17:23:47 -34.783955 4.538272 BFGS: 2 17:23:48 -39.139262 4.850474 BFGS: 3 17:23:48 -36.640855 26.631550 BFGS: 4 17:23:48 -39.139393 1.653731 BFGS: 5 17:23:48 -39.176691 1.635103 BFGS: 6 17:23:49 -34.378580 5.927456 BFGS: 7 17:23:49 -38.528447 20.917420 BFGS: 8 17:23:49 -37.930821 22.105505 BFGS: 9 17:23:49 -38.998491 1.641253 BFGS: 10 17:23:49 -39.025757 1.643839 BFGS: 11 17:23:50 -34.868016 4.201743 BFGS: 12 17:23:50 -39.189483 1.026766 BFGS: 13 17:23:50 -39.058239 1.649226 BFGS: 14 17:23:50 -39.153920 1.649003 BFGS: 15 17:23:50 -34.480130 5.653403 BFGS: 16 17:23:50 -38.733873 17.063212 BFGS: 17 17:23:50 -37.623102 25.322539 BFGS: 18 17:23:50 -39.034809 1.644597 BFGS: 19 17:23:50 -39.062515 1.649483 BFGS: 20 17:23:50 -34.753059 4.669331 BFGS: 21 17:23:50 -39.150621 4.227003 BFGS: 22 17:23:50 -36.495618 26.129443 BFGS: 23 17:23:50 -39.144451 1.651863 BFGS: 24 17:23:50 -39.183254 1.489069 BFGS: 25 17:23:50 -35.348418 9.535302 BFGS: 26 17:23:50 -39.165010 3.332898 BFGS: 27 17:23:50 -39.065446 1.649833 BFGS: 28 17:23:50 -39.120619 1.655706 BFGS: 29 17:23:50 -34.559050 5.410307 BFGS: 30 17:23:50 -38.955908 11.614109 BFGS: 31 17:23:50 -37.288323 27.013186 BFGS: 32 17:23:51 -39.079066 1.652585 BFGS: 33 17:23:51 -39.109443 1.655985 BFGS: 34 17:23:51 -34.619285 5.198187 BFGS: 35 17:23:51 -39.008399 10.014688 BFGS: 36 17:23:51 -37.106928 27.294281 BFGS: 37 17:23:51 -39.091744 1.654264 BFGS: 38 17:23:51 -39.123383 1.655632 BFGS: 39 17:23:52 -34.562133 5.398786 BFGS: 40 17:23:52 -38.940080 12.065443 BFGS: 41 17:23:52 -37.302699 26.970275 BFGS: 42 17:23:52 -39.075214 1.651791 BFGS: 43 17:23:52 -39.105311 1.655646 BFGS: 44 17:23:52 -34.628499 5.164566 BFGS: 45 17:23:52 -39.026631 9.415759 BFGS: 46 17:23:52 -37.060727 27.309380 BFGS: 47 17:23:52 -39.096818 1.654800 BFGS: 48 17:23:52 -39.128960 1.655044 BFGS: 49 17:23:52 -34.543760 5.459066 BFGS: 50 17:23:52 -38.908109 12.941242 BFGS: 51 17:23:52 -37.374131 26.732724 BFGS: 52 17:23:53 -39.068051 1.650463 BFGS: 53 17:23:53 -39.097624 1.654943 BFGS: 54 17:23:53 -34.653875 5.068875 BFGS: 55 17:23:53 -39.056610 8.370144 BFGS: 56 17:23:53 -36.964324 27.273544 BFGS: 57 17:23:53 -39.105667 1.655467 BFGS: 58 17:23:53 -39.138816 1.653271 BFGS: 59 17:23:53 -34.508281 5.570822 BFGS: 60 17:23:53 -38.845559 14.534201 BFGS: 61 17:23:53 -37.503687 26.120446 BFGS: 62 17:23:53 -39.054862 1.648028 BFGS: 63 17:23:54 -39.083648 1.653097 BFGS: 64 17:23:54 -34.699966 4.887101 BFGS: 65 17:23:54 -39.101503 6.613864 BFGS: 66 17:23:54 -36.795318 27.022016 BFGS: 67 17:23:54 -39.121377 1.655531 BFGS: 68 17:23:54 -39.156505 1.647210 BFGS: 69 17:23:55 -34.444057 5.757025 BFGS: 70 17:23:55 -38.712513 17.504955 BFGS: 71 17:23:55 -37.726210 24.447024 BFGS: 72 17:23:55 -39.029107 1.643770 BFGS: 73 17:23:55 -39.056928 1.648445 BFGS: 74 17:23:55 -34.782855 4.541873 BFGS: 75 17:23:55 -39.158751 3.739108 BFGS: 76 17:23:55 -36.516987 26.213379 BFGS: 77 17:23:55 -39.151442 1.649364 BFGS: 78 17:23:55 -39.188721 1.025767 BFGS: 79 17:23:55 -39.091574 7.027181 BFGS: 80 17:23:55 -39.192223 0.376327 BFGS: 81 17:23:55 -39.192637 0.123650 BFGS: 82 17:23:55 -39.192675 0.006088 BFGS: 83 17:23:55 -39.192677 0.004167 BFGS: 84 17:23:56 -39.192696 0.039326 BFGS: 85 17:23:56 -39.192724 0.080099 BFGS: 86 17:23:56 -39.192784 0.135758 BFGS: 87 17:23:56 -39.192859 0.162261 BFGS: 88 17:23:56 -39.192927 0.122093 BFGS: 89 17:23:56 -39.192949 0.037677 BFGS: 90 17:23:56 -39.192950 0.002908 BFGS: 91 17:23:56 -39.192952 0.000015 BFGS: 92 17:23:56 -39.192952 0.000036 BFGS: 93 17:23:56 -39.192952 0.000002 BFGS: 94 17:23:56 -39.192952 0.000000 Minimization converged after 94 steps. Maximum force component: 2.6541847638194847e-09 eV/Angstrom Maximum stress component: 8.245582755764002e-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 5.37307742e-51 5.00000000e-01] [8.05961613e-51 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.969237739716991, -1.484376788110469e-34, 0.0], [9.495920426515131e-35, 5.969237739716991, 0.0], [0.0, 0.0, 5.969237739716991]]) forces = [[ 2.65418476e-09 2.65418476e-09 2.65418476e-09] [-2.65418476e-09 -2.65418476e-09 2.65418476e-09] [-2.65418476e-09 2.65418476e-09 -2.65418476e-09] [ 2.65418476e-09 -2.65418476e-09 -2.65418476e-09] [-2.65418476e-09 -2.65418476e-09 -2.65418476e-09] [ 2.65418476e-09 2.65418476e-09 -2.65418476e-09] [ 2.65418476e-09 -2.65418476e-09 2.65418476e-09] [-2.65418476e-09 2.65418476e-09 2.65418476e-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 = [-8.24558276e-11 -8.24558276e-11 -8.24558276e-11 0.00000000e+00 0.00000000e+00 9.44607515e-31] energy per atom = -3.1673197527593007 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0