element(s): ['C', 'O'] AFLOW prototype label: AB2_tP12_92_a_b Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1644', '1.4289559', '0.49132064', '0.17038813', '0.15143763', '0.25406626'] Parameter values for parameter set 1: ['5.179', '1.4901332', '0.49144467', '0.16922066', '0.15163767', '0.25258432'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0.49132064 0.49132064 0. ] [0.17038813 0.15143763 0.25406626]] spacegroup = 92 cell = [[5.1644, 0, 0], [0, 5.1644, 0], [0, 0, 7.3797]] ========================================= Step Time Energy fmax BFGS: 0 16:22:33 -44.430770 68.478229 BFGS: 1 16:22:33 -69.500627 34.954360 BFGS: 2 16:22:33 -69.380384 14.455224 BFGS: 3 16:22:33 -71.334351 15.627219 BFGS: 4 16:22:33 -64.101125 61.153751 BFGS: 5 16:22:33 -72.460237 9.099032 BFGS: 6 16:22:33 -72.698854 1.435866 BFGS: 7 16:22:33 -72.703735 0.326891 BFGS: 8 16:22:33 -72.704092 0.052521 BFGS: 9 16:22:33 -72.704354 0.097757 BFGS: 10 16:22:33 -72.705900 0.514705 BFGS: 11 16:22:33 -72.709012 1.004526 BFGS: 12 16:22:33 -72.715121 1.463868 BFGS: 13 16:22:33 -72.721452 1.637540 BFGS: 14 16:22:34 -72.727828 1.638905 BFGS: 15 16:22:34 -72.733850 1.513809 BFGS: 16 16:22:34 -72.739086 1.279817 BFGS: 17 16:22:34 -72.743073 0.933082 BFGS: 18 16:22:34 -72.745226 0.431025 BFGS: 19 16:22:34 -72.745528 0.224482 BFGS: 20 16:22:34 -72.745782 0.031512 BFGS: 21 16:22:34 -72.745877 0.061609 BFGS: 22 16:22:34 -72.745907 0.061926 BFGS: 23 16:22:34 -72.746000 0.045767 BFGS: 24 16:22:34 -72.746177 0.017485 BFGS: 25 16:22:34 -72.746528 0.055256 BFGS: 26 16:22:34 -72.746921 0.124306 BFGS: 27 16:22:34 -72.747237 0.089363 BFGS: 28 16:22:34 -72.747334 0.013612 BFGS: 29 16:22:34 -72.747335 0.004564 BFGS: 30 16:22:34 -72.747335 0.000748 BFGS: 31 16:22:34 -72.747335 0.001686 BFGS: 32 16:22:34 -72.747336 0.004938 BFGS: 33 16:22:34 -72.747337 0.008974 BFGS: 34 16:22:34 -72.747341 0.014526 BFGS: 35 16:22:34 -72.747346 0.017738 BFGS: 36 16:22:34 -72.747352 0.013100 BFGS: 37 16:22:34 -72.747354 0.003640 BFGS: 38 16:22:34 -72.747355 0.000468 BFGS: 39 16:22:34 -72.747355 0.000457 BFGS: 40 16:22:34 -72.747355 0.000454 BFGS: 41 16:22:34 -72.747355 0.000447 BFGS: 42 16:22:34 -72.747355 0.000436 BFGS: 43 16:22:34 -72.747355 0.000415 BFGS: 44 16:22:34 -72.747355 0.000648 BFGS: 45 16:22:34 -72.747356 0.001105 BFGS: 46 16:22:34 -72.747359 0.001330 BFGS: 47 16:22:34 -72.747363 0.000716 BFGS: 48 16:22:34 -72.747367 0.000279 BFGS: 49 16:22:34 -72.747368 0.000275 BFGS: 50 16:22:34 -72.747368 0.000204 BFGS: 51 16:22:34 -72.747368 0.000035 BFGS: 52 16:22:34 -72.747368 0.000005 BFGS: 53 16:22:34 -72.747368 0.000003 BFGS: 54 16:22:34 -72.747368 0.000005 BFGS: 55 16:22:34 -72.747368 0.000004 BFGS: 56 16:22:34 -72.747368 0.000001 BFGS: 57 16:22:34 -72.747368 0.000000 BFGS: 58 16:22:34 -72.747368 0.000000 BFGS: 59 16:22:34 -72.747368 0.000000 BFGS: 60 16:22:34 -72.747368 0.000000 BFGS: 61 16:22:34 -72.747368 0.000000 BFGS: 62 16:22:34 -72.747368 0.000000 BFGS: 63 16:22:34 -72.747368 0.000000 BFGS: 64 16:22:34 -72.747368 0.000000 BFGS: 65 16:22:34 -72.747368 0.000000 BFGS: 66 16:22:34 -72.747368 0.000000 BFGS: 67 16:22:34 -72.747368 0.000000 Minimization converged after 67 steps. Maximum force component: 6.431469078756428e-09 eV/Angstrom Maximum stress component: 2.2310215530530135e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.12946635e-10 1.00000000e+00 2.50000000e-01] [1.00000000e+00 2.12946633e-10 7.50000000e-01] [1.76649656e-01 1.76649656e-01 2.50000000e-01] [8.23350344e-01 8.23350344e-01 7.50000000e-01] [3.23350344e-01 6.76649656e-01 5.00000000e-01] [6.76649656e-01 3.23350344e-01 1.71767025e-11] [3.23350344e-01 6.76649656e-01 1.00000000e+00] [6.76649656e-01 3.23350344e-01 5.00000000e-01] [1.76649656e-01 1.76649656e-01 7.50000000e-01] [8.23350344e-01 8.23350344e-01 2.50000000e-01]] cellpar = Cell([[4.998185495232331, 7.126346112676258e-35, -5.494655039166094e-37], [-1.185314894159866e-34, 4.99818549523233, -2.865239655878754e-18], [3.50923968340509e-35, -4.078915375144881e-18, 7.168129009164851]]) forces = [[ 1.04784899e-09 1.04784899e-09 -6.00619418e-28] [-1.04784899e-09 -1.04784899e-09 6.00508975e-28] [-1.04784899e-09 1.04784899e-09 -6.00862391e-28] [ 1.04784899e-09 -1.04784899e-09 6.00685683e-28] [-5.46508165e-09 -6.43146908e-09 -2.48627352e-11] [ 5.46508165e-09 6.43146908e-09 -2.48627352e-11] [ 6.43146908e-09 -5.46508165e-09 -2.48627352e-11] [-6.43146908e-09 5.46508165e-09 -2.48627352e-11] [ 5.46508165e-09 -6.43146908e-09 2.48627352e-11] [-5.46508165e-09 6.43146908e-09 2.48627352e-11] [-6.43146908e-09 -5.46508165e-09 2.48627352e-11] [ 6.43146908e-09 5.46508165e-09 2.48627352e-11]] stress = [ 2.23102155e-10 2.23102155e-10 -8.71238883e-12 2.57365855e-26 6.88069445e-34 -7.63910540e-50] energy per atom = -5.954814289120395 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0.49144467 0.49144467 0. ] [0.16922066 0.15163767 0.25258432]] spacegroup = 92 cell = [[5.179, 0, 0], [0, 5.179, 0], [0, 0, 7.7174]] ========================================= Step Time Energy fmax BFGS: 0 16:22:35 -44.140441 68.490820 BFGS: 1 16:22:35 -69.334869 35.527767 BFGS: 2 16:22:35 -69.397176 14.520704 BFGS: 3 16:22:35 -71.338081 15.545338 BFGS: 4 16:22:35 -63.828078 61.550941 BFGS: 5 16:22:35 -72.440819 8.783345 BFGS: 6 16:22:35 -72.661399 1.257145 BFGS: 7 16:22:35 -72.665330 0.276840 BFGS: 8 16:22:35 -72.665713 0.074305 BFGS: 9 16:22:35 -72.666483 0.212217 BFGS: 10 16:22:36 -72.668827 0.700044 BFGS: 11 16:22:36 -72.674629 1.385307 BFGS: 12 16:22:36 -72.682605 1.820193 BFGS: 13 16:22:36 -72.691130 2.022928 BFGS: 14 16:22:36 -72.699953 2.087776 BFGS: 15 16:22:36 -72.708786 2.053532 BFGS: 16 16:22:36 -72.717333 1.939884 BFGS: 17 16:22:36 -72.725303 1.756485 BFGS: 18 16:22:36 -72.732398 1.506403 BFGS: 19 16:22:36 -72.738284 1.187974 BFGS: 20 16:22:36 -72.742562 0.794823 BFGS: 21 16:22:36 -72.744721 0.311082 BFGS: 22 16:22:36 -72.744898 0.129090 BFGS: 23 16:22:36 -72.744966 0.094991 BFGS: 24 16:22:36 -72.745292 0.134821 BFGS: 25 16:22:36 -72.745328 0.140567 BFGS: 26 16:22:36 -72.745798 0.135550 BFGS: 27 16:22:36 -72.746244 0.050132 BFGS: 28 16:22:36 -72.746596 0.041657 BFGS: 29 16:22:36 -72.746739 0.014841 BFGS: 30 16:22:36 -72.746751 0.017293 BFGS: 31 16:22:36 -72.746752 0.005431 BFGS: 32 16:22:36 -72.746753 0.002734 BFGS: 33 16:22:36 -72.746753 0.005911 BFGS: 34 16:22:36 -72.746753 0.014222 BFGS: 35 16:22:36 -72.746755 0.026058 BFGS: 36 16:22:36 -72.746761 0.044190 BFGS: 37 16:22:36 -72.746775 0.074309 BFGS: 38 16:22:36 -72.746815 0.120002 BFGS: 39 16:22:36 -72.746914 0.175228 BFGS: 40 16:22:36 -72.747021 0.189220 BFGS: 41 16:22:36 -72.747127 0.176679 BFGS: 42 16:22:36 -72.747221 0.144296 BFGS: 43 16:22:36 -72.747291 0.093672 BFGS: 44 16:22:36 -72.747329 0.062675 BFGS: 45 16:22:36 -72.747353 0.027008 BFGS: 46 16:22:36 -72.747362 0.002687 BFGS: 47 16:22:36 -72.747363 0.000708 BFGS: 48 16:22:36 -72.747363 0.000528 BFGS: 49 16:22:36 -72.747363 0.001125 BFGS: 50 16:22:36 -72.747363 0.001849 BFGS: 51 16:22:36 -72.747364 0.003362 BFGS: 52 16:22:36 -72.747365 0.004621 BFGS: 53 16:22:36 -72.747367 0.004940 BFGS: 54 16:22:36 -72.747368 0.003145 BFGS: 55 16:22:36 -72.747368 0.000868 BFGS: 56 16:22:36 -72.747368 0.000074 BFGS: 57 16:22:36 -72.747368 0.000018 BFGS: 58 16:22:36 -72.747368 0.000005 BFGS: 59 16:22:36 -72.747368 0.000004 BFGS: 60 16:22:36 -72.747368 0.000002 BFGS: 61 16:22:36 -72.747368 0.000000 BFGS: 62 16:22:36 -72.747368 0.000000 BFGS: 63 16:22:36 -72.747368 0.000000 BFGS: 64 16:22:36 -72.747368 0.000000 BFGS: 65 16:22:36 -72.747368 0.000000 BFGS: 66 16:22:37 -72.747368 0.000000 BFGS: 67 16:22:37 -72.747368 0.000000 BFGS: 68 16:22:37 -72.747368 0.000000 Minimization converged after 68 steps. Maximum force component: 7.453491513900792e-09 eV/Angstrom Maximum stress component: 1.7614999315563594e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[4.99999999e-01 4.99999999e-01 4.81473821e-32] [5.00000001e-01 5.00000001e-01 5.00000000e-01] [9.62599671e-10 9.99999999e-01 2.50000000e-01] [9.99999999e-01 9.62599670e-10 7.50000000e-01] [1.76649655e-01 1.76649657e-01 2.50000000e-01] [8.23350345e-01 8.23350343e-01 7.50000000e-01] [3.23350343e-01 6.76649655e-01 5.00000000e-01] [6.76649657e-01 3.23350345e-01 1.00000000e+00] [3.23350345e-01 6.76649657e-01 1.03994369e-10] [6.76649655e-01 3.23350343e-01 5.00000000e-01] [1.76649657e-01 1.76649655e-01 7.50000000e-01] [8.23350343e-01 8.23350345e-01 2.50000000e-01]] cellpar = Cell([[4.998185495958086, -2.9250385092688652e-34, -4.377161085031118e-35], [6.210229081851784e-35, 4.998185495958088, -3.782849104871942e-17], [5.0553659266332135e-34, -5.898743224089393e-17, 7.168129008932253]]) forces = [[ 5.84303390e-09 5.84303390e-09 -4.42226796e-26] [-5.84303390e-09 -5.84303390e-09 4.42227679e-26] [-5.84303390e-09 5.84303390e-09 -4.42226796e-26] [ 5.84303390e-09 -5.84303390e-09 4.42226243e-26] [ 7.45349151e-09 1.63019384e-09 2.71723278e-10] [-7.45349151e-09 -1.63019384e-09 2.71723278e-10] [-1.63019384e-09 7.45349151e-09 2.71723278e-10] [ 1.63019384e-09 -7.45349151e-09 2.71723278e-10] [-7.45349151e-09 1.63019384e-09 -2.71723278e-10] [ 7.45349151e-09 -1.63019384e-09 -2.71723278e-10] [ 1.63019384e-09 7.45349151e-09 -2.71723278e-10] [-1.63019384e-09 -7.45349151e-09 -2.71723278e-10]] stress = [-1.76149993e-10 -1.76149993e-10 2.27739900e-12 -3.28303547e-26 1.27534326e-44 1.84133014e-60] energy per atom = -5.954814289120349 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_tP12_92_a_b, while relaxed is AB2_tP6_136_a_f. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is AB2_tP12_92_a_b, while relaxed is AB2_tP6_136_a_f. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.