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 13:49:23 -44.430770 68.4782 BFGS: 1 13:49:23 -69.500627 34.9544 BFGS: 2 13:49:23 -69.380384 14.4552 BFGS: 3 13:49:23 -71.334351 15.6272 BFGS: 4 13:49:23 -64.101125 61.1538 BFGS: 5 13:49:23 -72.460237 9.0990 BFGS: 6 13:49:23 -72.698854 1.4359 BFGS: 7 13:49:23 -72.703735 0.3269 BFGS: 8 13:49:23 -72.704092 0.0525 BFGS: 9 13:49:23 -72.704354 0.0978 BFGS: 10 13:49:23 -72.705900 0.5147 BFGS: 11 13:49:23 -72.709012 1.0045 BFGS: 12 13:49:23 -72.715121 1.4639 BFGS: 13 13:49:23 -72.721452 1.6375 BFGS: 14 13:49:23 -72.727828 1.6389 BFGS: 15 13:49:23 -72.733850 1.5138 BFGS: 16 13:49:23 -72.739086 1.2798 BFGS: 17 13:49:23 -72.743073 0.9331 BFGS: 18 13:49:23 -72.745226 0.4310 BFGS: 19 13:49:23 -72.745528 0.2245 BFGS: 20 13:49:23 -72.745782 0.0315 BFGS: 21 13:49:23 -72.745877 0.0616 BFGS: 22 13:49:23 -72.745907 0.0619 BFGS: 23 13:49:23 -72.746000 0.0458 BFGS: 24 13:49:23 -72.746177 0.0175 BFGS: 25 13:49:23 -72.746528 0.0553 BFGS: 26 13:49:23 -72.746921 0.1243 BFGS: 27 13:49:23 -72.747237 0.0894 BFGS: 28 13:49:23 -72.747334 0.0136 BFGS: 29 13:49:23 -72.747335 0.0046 BFGS: 30 13:49:23 -72.747335 0.0007 BFGS: 31 13:49:23 -72.747335 0.0017 BFGS: 32 13:49:23 -72.747336 0.0049 BFGS: 33 13:49:23 -72.747337 0.0090 BFGS: 34 13:49:23 -72.747341 0.0145 BFGS: 35 13:49:23 -72.747346 0.0177 BFGS: 36 13:49:23 -72.747352 0.0131 BFGS: 37 13:49:23 -72.747354 0.0036 BFGS: 38 13:49:23 -72.747355 0.0005 BFGS: 39 13:49:23 -72.747355 0.0005 BFGS: 40 13:49:23 -72.747355 0.0005 BFGS: 41 13:49:23 -72.747355 0.0004 BFGS: 42 13:49:23 -72.747355 0.0004 BFGS: 43 13:49:23 -72.747355 0.0004 BFGS: 44 13:49:24 -72.747355 0.0006 BFGS: 45 13:49:24 -72.747356 0.0011 BFGS: 46 13:49:24 -72.747359 0.0013 BFGS: 47 13:49:24 -72.747363 0.0007 BFGS: 48 13:49:24 -72.747367 0.0003 BFGS: 49 13:49:24 -72.747368 0.0003 BFGS: 50 13:49:24 -72.747368 0.0002 BFGS: 51 13:49:24 -72.747368 0.0000 BFGS: 52 13:49:24 -72.747368 0.0000 BFGS: 53 13:49:24 -72.747368 0.0000 BFGS: 54 13:49:24 -72.747368 0.0000 BFGS: 55 13:49:24 -72.747368 0.0000 BFGS: 56 13:49:24 -72.747368 0.0000 BFGS: 57 13:49:24 -72.747368 0.0000 BFGS: 58 13:49:24 -72.747368 0.0000 BFGS: 59 13:49:24 -72.747368 0.0000 BFGS: 60 13:49:24 -72.747368 0.0000 BFGS: 61 13:49:24 -72.747368 0.0000 BFGS: 62 13:49:24 -72.747368 0.0000 BFGS: 63 13:49:24 -72.747368 0.0000 BFGS: 64 13:49:24 -72.747368 0.0000 BFGS: 65 13:49:24 -72.747368 0.0000 BFGS: 66 13:49:24 -72.747368 0.0000 BFGS: 67 13:49:24 -72.747368 0.0000 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 13:49:25 -44.140441 68.4908 BFGS: 1 13:49:25 -69.334869 35.5278 BFGS: 2 13:49:25 -69.397176 14.5207 BFGS: 3 13:49:25 -71.338081 15.5453 BFGS: 4 13:49:25 -63.828078 61.5509 BFGS: 5 13:49:25 -72.440819 8.7833 BFGS: 6 13:49:25 -72.661399 1.2571 BFGS: 7 13:49:25 -72.665330 0.2768 BFGS: 8 13:49:25 -72.665713 0.0743 BFGS: 9 13:49:25 -72.666483 0.2122 BFGS: 10 13:49:25 -72.668827 0.7000 BFGS: 11 13:49:25 -72.674629 1.3853 BFGS: 12 13:49:25 -72.682605 1.8202 BFGS: 13 13:49:25 -72.691130 2.0229 BFGS: 14 13:49:25 -72.699953 2.0878 BFGS: 15 13:49:25 -72.708786 2.0535 BFGS: 16 13:49:25 -72.717333 1.9399 BFGS: 17 13:49:25 -72.725303 1.7565 BFGS: 18 13:49:25 -72.732398 1.5064 BFGS: 19 13:49:25 -72.738284 1.1880 BFGS: 20 13:49:25 -72.742562 0.7948 BFGS: 21 13:49:25 -72.744721 0.3111 BFGS: 22 13:49:25 -72.744898 0.1291 BFGS: 23 13:49:25 -72.744966 0.0950 BFGS: 24 13:49:25 -72.745292 0.1348 BFGS: 25 13:49:25 -72.745328 0.1406 BFGS: 26 13:49:25 -72.745798 0.1355 BFGS: 27 13:49:25 -72.746244 0.0501 BFGS: 28 13:49:25 -72.746596 0.0417 BFGS: 29 13:49:26 -72.746739 0.0148 BFGS: 30 13:49:26 -72.746751 0.0173 BFGS: 31 13:49:26 -72.746752 0.0054 BFGS: 32 13:49:26 -72.746753 0.0027 BFGS: 33 13:49:26 -72.746753 0.0059 BFGS: 34 13:49:26 -72.746753 0.0142 BFGS: 35 13:49:26 -72.746755 0.0261 BFGS: 36 13:49:26 -72.746761 0.0442 BFGS: 37 13:49:26 -72.746775 0.0743 BFGS: 38 13:49:26 -72.746815 0.1200 BFGS: 39 13:49:26 -72.746914 0.1752 BFGS: 40 13:49:26 -72.747021 0.1892 BFGS: 41 13:49:26 -72.747127 0.1767 BFGS: 42 13:49:26 -72.747221 0.1443 BFGS: 43 13:49:26 -72.747291 0.0937 BFGS: 44 13:49:26 -72.747329 0.0627 BFGS: 45 13:49:26 -72.747353 0.0270 BFGS: 46 13:49:26 -72.747362 0.0027 BFGS: 47 13:49:26 -72.747363 0.0007 BFGS: 48 13:49:26 -72.747363 0.0005 BFGS: 49 13:49:26 -72.747363 0.0011 BFGS: 50 13:49:26 -72.747363 0.0018 BFGS: 51 13:49:26 -72.747364 0.0034 BFGS: 52 13:49:26 -72.747365 0.0046 BFGS: 53 13:49:26 -72.747367 0.0049 BFGS: 54 13:49:26 -72.747368 0.0031 BFGS: 55 13:49:26 -72.747368 0.0009 BFGS: 56 13:49:26 -72.747368 0.0001 BFGS: 57 13:49:26 -72.747368 0.0000 BFGS: 58 13:49:26 -72.747368 0.0000 BFGS: 59 13:49:26 -72.747368 0.0000 BFGS: 60 13:49:26 -72.747368 0.0000 BFGS: 61 13:49:26 -72.747368 0.0000 BFGS: 62 13:49:26 -72.747368 0.0000 BFGS: 63 13:49:26 -72.747368 0.0000 BFGS: 64 13:49:26 -72.747368 0.0000 BFGS: 65 13:49:26 -72.747368 0.0000 BFGS: 66 13:49:26 -72.747368 0.0000 BFGS: 67 13:49:26 -72.747368 0.0000 BFGS: 68 13:49:26 -72.747368 0.0000 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.