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 16:55:01 -44.430770 68.478229 BFGS: 1 16:55:01 -69.500627 34.954360 BFGS: 2 16:55:01 -69.380384 14.455224 BFGS: 3 16:55:01 -71.334351 15.627219 BFGS: 4 16:55:01 -64.101125 61.153751 BFGS: 5 16:55:02 -72.460237 9.099032 BFGS: 6 16:55:02 -72.698854 1.435866 BFGS: 7 16:55:02 -72.703735 0.326891 BFGS: 8 16:55:02 -72.704092 0.052521 BFGS: 9 16:55:02 -72.704354 0.097757 BFGS: 10 16:55:02 -72.705900 0.514705 BFGS: 11 16:55:02 -72.709012 1.004526 BFGS: 12 16:55:03 -72.715121 1.463868 BFGS: 13 16:55:03 -72.721452 1.637540 BFGS: 14 16:55:03 -72.727828 1.638905 BFGS: 15 16:55:03 -72.733850 1.513809 BFGS: 16 16:55:03 -72.739086 1.279817 BFGS: 17 16:55:03 -72.743073 0.933082 BFGS: 18 16:55:03 -72.745226 0.431025 BFGS: 19 16:55:04 -72.745528 0.224482 BFGS: 20 16:55:04 -72.745782 0.031512 BFGS: 21 16:55:04 -72.745877 0.061609 BFGS: 22 16:55:04 -72.745907 0.061926 BFGS: 23 16:55:04 -72.746000 0.045767 BFGS: 24 16:55:04 -72.746177 0.017485 BFGS: 25 16:55:04 -72.746528 0.055256 BFGS: 26 16:55:05 -72.746921 0.124306 BFGS: 27 16:55:05 -72.747237 0.089363 BFGS: 28 16:55:05 -72.747334 0.013612 BFGS: 29 16:55:05 -72.747335 0.004564 BFGS: 30 16:55:05 -72.747335 0.000748 BFGS: 31 16:55:05 -72.747335 0.001686 BFGS: 32 16:55:06 -72.747336 0.004938 BFGS: 33 16:55:06 -72.747337 0.008974 BFGS: 34 16:55:06 -72.747341 0.014526 BFGS: 35 16:55:06 -72.747346 0.017738 BFGS: 36 16:55:06 -72.747352 0.013100 BFGS: 37 16:55:06 -72.747354 0.003640 BFGS: 38 16:55:07 -72.747355 0.000468 BFGS: 39 16:55:07 -72.747355 0.000457 BFGS: 40 16:55:07 -72.747355 0.000454 BFGS: 41 16:55:07 -72.747355 0.000447 BFGS: 42 16:55:07 -72.747355 0.000436 BFGS: 43 16:55:07 -72.747355 0.000415 BFGS: 44 16:55:08 -72.747355 0.000648 BFGS: 45 16:55:08 -72.747356 0.001105 BFGS: 46 16:55:08 -72.747359 0.001330 BFGS: 47 16:55:08 -72.747363 0.000716 BFGS: 48 16:55:08 -72.747367 0.000279 BFGS: 49 16:55:08 -72.747368 0.000275 BFGS: 50 16:55:08 -72.747368 0.000204 BFGS: 51 16:55:09 -72.747368 0.000035 BFGS: 52 16:55:09 -72.747368 0.000005 BFGS: 53 16:55:09 -72.747368 0.000003 BFGS: 54 16:55:09 -72.747368 0.000005 BFGS: 55 16:55:09 -72.747368 0.000004 BFGS: 56 16:55:09 -72.747368 0.000001 BFGS: 57 16:55:10 -72.747368 0.000000 BFGS: 58 16:55:10 -72.747368 0.000000 BFGS: 59 16:55:10 -72.747368 0.000000 BFGS: 60 16:55:10 -72.747368 0.000000 BFGS: 61 16:55:10 -72.747368 0.000000 BFGS: 62 16:55:10 -72.747368 0.000000 BFGS: 63 16:55:11 -72.747368 0.000000 BFGS: 64 16:55:11 -72.747368 0.000000 BFGS: 65 16:55:11 -72.747368 0.000000 BFGS: 66 16:55:11 -72.747368 0.000000 BFGS: 67 16:55:11 -72.747368 0.000000 Minimization converged after 67 steps. Maximum force component: 6.5252993292338805e-09 eV/Angstrom Maximum stress component: 2.2737659330404028e-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 5.54017309e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.06141403e-10 1.00000000e+00 2.50000000e-01] [1.00000000e+00 2.06141402e-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 1.75790708e-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([[4.998185495221202, -2.0872525614685106e-34, 5.49465503834551e-37], [-7.494176159720047e-35, 4.998185495221201, -6.4243151804289474e-18], [-3.5092396834095003e-35, -9.109688102194881e-18, 7.168129009168435]]) forces = [[ 1.00911898e-09 1.00911898e-09 -1.29705037e-27] [-1.00911898e-09 -1.00911898e-09 1.29713873e-27] [-1.00911898e-09 1.00911898e-09 -1.29705037e-27] [ 1.00911898e-09 -1.00911898e-09 1.29709455e-27] [-5.59921002e-09 -6.52529933e-09 -2.53445348e-11] [ 5.59921002e-09 6.52529933e-09 -2.53445348e-11] [ 6.52529933e-09 -5.59921002e-09 -2.53445348e-11] [-6.52529933e-09 5.59921002e-09 -2.53445348e-11] [ 5.59921002e-09 -6.52529933e-09 2.53445348e-11] [-5.59921002e-09 6.52529933e-09 2.53445348e-11] [-6.52529933e-09 -5.59921002e-09 2.53445348e-11] [ 6.52529933e-09 5.59921002e-09 2.53445348e-11]] stress = [ 2.27376593e-10 2.27376593e-10 -8.87932155e-12 1.09074845e-26 2.75227778e-33 3.51771448e-49] energy per atom = -5.9548142891204305 =============================================== ==== 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 16:55:21 -44.140441 68.490820 BFGS: 1 16:55:22 -69.334869 35.527767 BFGS: 2 16:55:22 -69.397176 14.520704 BFGS: 3 16:55:22 -71.338081 15.545338 BFGS: 4 16:55:22 -63.828078 61.550941 BFGS: 5 16:55:22 -72.440819 8.783345 BFGS: 6 16:55:22 -72.661399 1.257145 BFGS: 7 16:55:22 -72.665330 0.276840 BFGS: 8 16:55:23 -72.665713 0.074305 BFGS: 9 16:55:23 -72.666483 0.212217 BFGS: 10 16:55:23 -72.668827 0.700044 BFGS: 11 16:55:23 -72.674629 1.385307 BFGS: 12 16:55:23 -72.682605 1.820193 BFGS: 13 16:55:23 -72.691130 2.022928 BFGS: 14 16:55:23 -72.699953 2.087776 BFGS: 15 16:55:24 -72.708786 2.053532 BFGS: 16 16:55:24 -72.717333 1.939884 BFGS: 17 16:55:24 -72.725303 1.756485 BFGS: 18 16:55:24 -72.732398 1.506403 BFGS: 19 16:55:24 -72.738284 1.187974 BFGS: 20 16:55:24 -72.742562 0.794823 BFGS: 21 16:55:24 -72.744721 0.311082 BFGS: 22 16:55:25 -72.744898 0.129090 BFGS: 23 16:55:25 -72.744966 0.094991 BFGS: 24 16:55:25 -72.745292 0.134821 BFGS: 25 16:55:25 -72.745328 0.140567 BFGS: 26 16:55:25 -72.745798 0.135550 BFGS: 27 16:55:25 -72.746244 0.050132 BFGS: 28 16:55:25 -72.746596 0.041657 BFGS: 29 16:55:26 -72.746739 0.014841 BFGS: 30 16:55:26 -72.746751 0.017293 BFGS: 31 16:55:26 -72.746752 0.005431 BFGS: 32 16:55:26 -72.746753 0.002734 BFGS: 33 16:55:26 -72.746753 0.005911 BFGS: 34 16:55:26 -72.746753 0.014222 BFGS: 35 16:55:26 -72.746755 0.026058 BFGS: 36 16:55:27 -72.746761 0.044190 BFGS: 37 16:55:27 -72.746775 0.074309 BFGS: 38 16:55:27 -72.746815 0.120002 BFGS: 39 16:55:27 -72.746914 0.175228 BFGS: 40 16:55:27 -72.747021 0.189220 BFGS: 41 16:55:27 -72.747127 0.176679 BFGS: 42 16:55:27 -72.747221 0.144296 BFGS: 43 16:55:28 -72.747291 0.093672 BFGS: 44 16:55:28 -72.747329 0.062675 BFGS: 45 16:55:28 -72.747353 0.027008 BFGS: 46 16:55:28 -72.747362 0.002687 BFGS: 47 16:55:28 -72.747363 0.000708 BFGS: 48 16:55:28 -72.747363 0.000528 BFGS: 49 16:55:28 -72.747363 0.001125 BFGS: 50 16:55:29 -72.747363 0.001849 BFGS: 51 16:55:29 -72.747364 0.003362 BFGS: 52 16:55:29 -72.747365 0.004621 BFGS: 53 16:55:29 -72.747367 0.004940 BFGS: 54 16:55:29 -72.747368 0.003145 BFGS: 55 16:55:29 -72.747368 0.000868 BFGS: 56 16:55:29 -72.747368 0.000074 BFGS: 57 16:55:29 -72.747368 0.000018 BFGS: 58 16:55:30 -72.747368 0.000005 BFGS: 59 16:55:30 -72.747368 0.000004 BFGS: 60 16:55:30 -72.747368 0.000002 BFGS: 61 16:55:30 -72.747368 0.000000 BFGS: 62 16:55:30 -72.747368 0.000000 BFGS: 63 16:55:30 -72.747368 0.000000 BFGS: 64 16:55:30 -72.747368 0.000000 BFGS: 65 16:55:31 -72.747368 0.000000 BFGS: 66 16:55:31 -72.747368 0.000000 BFGS: 67 16:55:31 -72.747368 0.000000 BFGS: 68 16:55:31 -72.747368 0.000000 Minimization converged after 68 steps. Maximum force component: 7.375188938431056e-09 eV/Angstrom Maximum stress component: 1.7556322722949022e-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 1.31854508e-32] [5.00000001e-01 5.00000001e-01 5.00000000e-01] [9.66086589e-10 9.99999999e-01 2.50000000e-01] [9.99999999e-01 9.66086591e-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 1.03755449e-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([[4.998185495957309, -5.442257580246536e-34, 4.383739681232876e-38], [-8.981866715866103e-34, 4.99818549595731, 1.7082805887317444e-19], [-5.302179246766595e-37, 2.619258234100798e-19, 7.168129008932723]]) forces = [[ 5.71689314e-09 5.71689314e-09 1.95392060e-28] [-5.71689314e-09 -5.71689314e-09 -1.95480414e-28] [-5.71689314e-09 5.71689314e-09 1.95369971e-28] [ 5.71689314e-09 -5.71689314e-09 -1.95480414e-28] [ 7.37518894e-09 1.67802787e-09 2.71014525e-10] [-7.37518894e-09 -1.67802787e-09 2.71014525e-10] [-1.67802787e-09 7.37518894e-09 2.71014525e-10] [ 1.67802787e-09 -7.37518894e-09 2.71014525e-10] [-7.37518894e-09 1.67802787e-09 -2.71014525e-10] [ 7.37518894e-09 -1.67802787e-09 -2.71014525e-10] [ 1.67802787e-09 7.37518894e-09 -2.71014525e-10] [-1.67802787e-09 -7.37518894e-09 -2.71014525e-10]] stress = [-1.75563227e-10 -1.75563227e-10 2.26649880e-12 -3.58943898e-29 -1.33310206e-47 -1.77887039e-60] energy per atom = -5.954814289120335 =============================================== 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.