element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 15:40:37 -130.795487 4.263390 BFGS: 1 15:40:37 -130.486766 15.476230 BFGS: 2 15:40:38 -130.882878 6.667685 BFGS: 3 15:40:38 -132.277255 2.901753 BFGS: 4 15:40:38 -132.433447 2.346488 BFGS: 5 15:40:38 -132.491704 1.343645 BFGS: 6 15:40:38 -132.514935 0.429638 BFGS: 7 15:40:38 -132.527663 0.860249 BFGS: 8 15:40:38 -132.546467 1.032580 BFGS: 9 15:40:38 -132.570214 0.741739 BFGS: 10 15:40:38 -132.586118 0.277277 BFGS: 11 15:40:38 -132.602302 0.730715 BFGS: 12 15:40:38 -132.623626 1.214124 BFGS: 13 15:40:38 -132.642060 1.258440 BFGS: 14 15:40:38 -132.651279 0.710515 BFGS: 15 15:40:38 -132.655596 0.098987 BFGS: 16 15:40:38 -132.655763 0.040949 BFGS: 17 15:40:38 -132.655827 0.044922 BFGS: 18 15:40:38 -132.655892 0.042714 BFGS: 19 15:40:38 -132.656003 0.063936 BFGS: 20 15:40:38 -132.656241 0.107720 BFGS: 21 15:40:38 -132.656687 0.145598 BFGS: 22 15:40:38 -132.657268 0.142097 BFGS: 23 15:40:39 -132.657681 0.081375 BFGS: 24 15:40:39 -132.657804 0.016870 BFGS: 25 15:40:39 -132.657813 0.002216 BFGS: 26 15:40:39 -132.657813 0.000708 BFGS: 27 15:40:39 -132.657813 0.000158 BFGS: 28 15:40:39 -132.657813 0.000013 BFGS: 29 15:40:39 -132.657813 0.000001 BFGS: 30 15:40:39 -132.657813 0.000000 BFGS: 31 15:40:39 -132.657813 0.000000 BFGS: 32 15:40:39 -132.657813 0.000000 Minimization converged after 32 steps. Maximum force component: 3.1343480072671533e-09 eV/Angstrom Maximum stress component: 4.451969505785288e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.25 0.25 0.15619503] [0.75 0.75 0.15619503] [0.75 0.25 0.84380497] [0.25 0.75 0.84380497] [0.75 0.75 0.84380497] [0.25 0.25 0.84380497] [0.25 0.75 0.15619503] [0.75 0.25 0.15619503] [1. 0.83846918 0.68296788] [1. 0.16153082 0.68296788] [1. 0.83846918 0.31703212] [1. 0.16153082 0.31703212] [0.5 0.33846918 0.68296788] [0.5 0.66153082 0.68296788] [0.5 0.33846918 0.31703212] [0.5 0.66153082 0.31703212]] cellpar = Cell([[4.846485810720297, 4.432947845176761e-37, 0.0], [1.2867895433813776e-35, 5.501089137257887, 0.0], [0.0, 0.0, 4.411164178363981]]) forces = [[ 2.29392191e-29 -1.30187825e-29 -3.13434801e-09] [ 1.52928127e-29 4.33959416e-30 -3.13434801e-09] [-3.82320318e-29 -6.50939123e-30 3.13434801e-09] [-6.88176573e-29 -2.60375649e-29 3.13434801e-09] [-6.88176573e-29 -4.33959416e-30 3.13434801e-09] [-7.64640637e-29 -8.67918831e-30 3.13434801e-09] [ 7.64640637e-30 -2.82073620e-29 -3.13434801e-09] [ 3.82320318e-29 8.67918831e-30 -3.13434801e-09] [ 1.91160159e-30 4.51562936e-10 -1.99445651e-09] [-1.05627531e-45 -4.51562936e-10 -1.99445651e-09] [-1.91160159e-30 4.51562936e-10 1.99445651e-09] [ 2.62845219e-30 -4.51562936e-10 1.99445651e-09] [ 1.43370119e-30 4.51562936e-10 -1.99445651e-09] [ 4.77900398e-31 -4.51562936e-10 -1.99445651e-09] [-1.91160159e-30 4.51562936e-10 1.99445651e-09] [ 2.86740239e-30 -4.51562936e-10 1.99445651e-09]] stress = [-4.45196951e-10 -1.89803821e-10 -6.83251614e-11 0.00000000e+00 0.00000000e+00 -3.69857831e-33] energy per atom = -8.18287727479996 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 15:40:44 -123.856308 4.177903 BFGS: 1 15:40:44 -124.512952 4.544836 BFGS: 2 15:40:44 -123.030234 9.484094 BFGS: 3 15:40:44 -124.654464 3.833518 BFGS: 4 15:40:44 -124.609431 4.092291 BFGS: 5 15:40:44 -124.977894 2.332386 BFGS: 6 15:40:44 -125.122488 2.721739 BFGS: 7 15:40:44 -125.256017 1.431193 BFGS: 8 15:40:44 -125.342062 1.853742 BFGS: 9 15:40:44 -125.450511 1.586455 BFGS: 10 15:40:44 -125.534183 1.349202 BFGS: 11 15:40:44 -125.601221 1.092105 BFGS: 12 15:40:45 -125.652378 0.817190 BFGS: 13 15:40:45 -125.687870 0.537792 BFGS: 14 15:40:45 -125.707121 0.227928 BFGS: 15 15:40:45 -125.710349 0.142126 BFGS: 16 15:40:45 -125.711300 0.170817 BFGS: 17 15:40:45 -125.713346 0.308569 BFGS: 18 15:40:45 -125.717006 0.290523 BFGS: 19 15:40:45 -125.727114 0.326646 BFGS: 20 15:40:45 -125.735641 0.326703 BFGS: 21 15:40:45 -125.741174 0.324027 BFGS: 22 15:40:45 -125.745056 0.244878 BFGS: 23 15:40:45 -125.747368 0.119566 BFGS: 24 15:40:45 -125.748110 0.074225 BFGS: 25 15:40:45 -125.748304 0.072582 BFGS: 26 15:40:45 -125.748907 0.062764 BFGS: 27 15:40:45 -125.749604 0.092396 BFGS: 28 15:40:45 -125.752398 0.194939 BFGS: 29 15:40:45 -125.755683 0.274182 BFGS: 30 15:40:45 -125.759119 0.337031 BFGS: 31 15:40:45 -125.762722 0.393765 BFGS: 32 15:40:45 -125.766454 0.448743 BFGS: 33 15:40:45 -125.770284 0.503916 BFGS: 34 15:40:45 -125.774188 0.560224 BFGS: 35 15:40:45 -125.778148 0.618080 BFGS: 36 15:40:45 -125.782151 0.677633 BFGS: 37 15:40:45 -125.786188 0.738871 BFGS: 38 15:40:45 -125.790249 0.801671 BFGS: 39 15:40:45 -125.794331 0.865814 BFGS: 40 15:40:45 -125.798428 0.930994 BFGS: 41 15:40:46 -125.802541 0.996826 BFGS: 42 15:40:46 -125.806670 1.062852 BFGS: 43 15:40:46 -125.810819 1.128551 BFGS: 44 15:40:46 -125.814996 1.193345 BFGS: 45 15:40:46 -125.819211 1.256615 BFGS: 46 15:40:46 -125.823475 1.317713 BFGS: 47 15:40:46 -125.827806 1.375977 BFGS: 48 15:40:46 -125.832222 1.430744 BFGS: 49 15:40:46 -125.836744 1.481366 BFGS: 50 15:40:46 -125.841395 1.527221 BFGS: 51 15:40:46 -125.846199 1.567721 BFGS: 52 15:40:46 -125.851183 1.602322 BFGS: 53 15:40:46 -125.856371 1.630526 BFGS: 54 15:40:46 -125.861788 1.651883 BFGS: 55 15:40:46 -125.867456 1.665994 BFGS: 56 15:40:46 -125.873395 1.672506 BFGS: 57 15:40:46 -125.879621 1.671116 BFGS: 58 15:40:46 -125.886147 1.661577 BFGS: 59 15:40:46 -125.892978 1.643700 BFGS: 60 15:40:46 -125.900111 1.617367 BFGS: 61 15:40:46 -125.907554 1.596832 BFGS: 62 15:40:46 -125.915442 1.488349 BFGS: 63 15:40:46 -125.922814 1.491825 BFGS: 64 15:40:46 -125.930803 1.418459 BFGS: 65 15:40:46 -125.938743 1.372918 BFGS: 66 15:40:46 -125.946928 1.297719 BFGS: 67 15:40:47 -125.955037 1.229158 BFGS: 68 15:40:47 -125.963124 1.145582 BFGS: 69 15:40:47 -125.970970 1.064988 BFGS: 70 15:40:47 -125.978563 0.975890 BFGS: 71 15:40:47 -125.985739 0.890656 BFGS: 72 15:40:47 -125.992494 0.800052 BFGS: 73 15:40:47 -125.998706 0.715355 BFGS: 74 15:40:47 -126.004405 0.625374 BFGS: 75 15:40:47 -126.009480 0.544629 BFGS: 76 15:40:47 -126.014010 0.453940 BFGS: 77 15:40:47 -126.017841 0.381819 BFGS: 78 15:40:47 -126.021143 0.280542 BFGS: 79 15:40:47 -126.023598 0.237123 BFGS: 80 15:40:47 -126.025629 0.128468 BFGS: 81 15:40:47 -126.026547 0.147095 BFGS: 82 15:40:47 -126.026981 0.114257 BFGS: 83 15:40:47 -126.027067 0.028114 BFGS: 84 15:40:47 -126.027096 0.025818 BFGS: 85 15:40:47 -126.027123 0.009545 BFGS: 86 15:40:47 -126.027126 0.002547 BFGS: 87 15:40:47 -126.027126 0.000506 BFGS: 88 15:40:47 -126.027126 0.000354 BFGS: 89 15:40:47 -126.027126 0.000094 BFGS: 90 15:40:48 -126.027126 0.000030 BFGS: 91 15:40:48 -126.027126 0.000017 BFGS: 92 15:40:48 -126.027126 0.000005 BFGS: 93 15:40:48 -126.027126 0.000001 BFGS: 94 15:40:48 -126.027126 0.000000 BFGS: 95 15:40:48 -126.027126 0.000000 Minimization converged after 95 steps. Maximum force component: 5.496312644321465e-09 eV/Angstrom Maximum stress component: 4.29852772290496e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.50000000e-01 2.50000000e-01 1.30079791e-01] [7.50000000e-01 7.50000000e-01 1.30079791e-01] [7.50000000e-01 2.50000000e-01 8.69920209e-01] [2.50000000e-01 7.50000000e-01 8.69920209e-01] [7.50000000e-01 7.50000000e-01 8.69920209e-01] [2.50000000e-01 2.50000000e-01 8.69920209e-01] [2.50000000e-01 7.50000000e-01 1.30079791e-01] [7.50000000e-01 2.50000000e-01 1.30079791e-01] [9.03851199e-17 1.35002561e-01 7.63130310e-01] [9.03851199e-17 8.64997439e-01 7.63130310e-01] [9.03851199e-17 1.35002561e-01 2.36869690e-01] [9.03851199e-17 8.64997439e-01 2.36869690e-01] [5.00000000e-01 6.35002561e-01 7.63130310e-01] [5.00000000e-01 3.64997439e-01 7.63130310e-01] [5.00000000e-01 6.35002561e-01 2.36869690e-01] [5.00000000e-01 3.64997439e-01 2.36869690e-01]] cellpar = Cell([[4.78398968896109, 2.7702175990915005e-36, 0.0], [-3.6531636819252085e-35, 5.270337891958437, 0.0], [0.0, 0.0, 5.546419822171919]]) forces = [[ 1.50956097e-29 2.49453811e-29 1.91044018e-09] [ 2.49077561e-28 5.82058893e-29 1.91044018e-09] [-1.96242927e-28 -8.31512704e-30 -1.91044018e-09] [-4.52868292e-29 1.66302541e-29 -1.91044018e-09] [-8.30258536e-29 -2.07878176e-29 -1.91044018e-09] [-1.20764878e-28 -8.31512704e-30 -1.91044018e-09] [ 1.66051707e-28 8.31512704e-30 1.91044018e-09] [-7.54780487e-29 -4.37063273e-65 1.91044018e-09] [ 3.80979932e-44 -5.49631264e-09 2.63157325e-09] [-3.80979932e-44 5.49631264e-09 2.63157325e-09] [ 3.77390244e-30 -5.49631264e-09 -2.63157325e-09] [-3.77390244e-30 5.49631264e-09 -2.63157325e-09] [ 3.80979932e-44 -5.49631264e-09 2.63157325e-09] [-3.80979932e-44 5.49631264e-09 2.63157325e-09] [ 7.54780487e-30 -5.49631264e-09 -2.63157325e-09] [-7.54780487e-30 5.49631264e-09 -2.63157325e-09]] stress = [ 3.44060475e-10 4.29852772e-10 1.13947455e-10 0.00000000e+00 0.00000000e+00 -1.23127937e-45] energy per atom = -7.768459351646784 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1