element(s): ['Ce', 'O'] AFLOW prototype label: A2B3_cI80_206_ad_e Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3753', '0.27967813', '0.85996091', '0.12873924', '0.39904143'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.27967813 0. 0.25 ] [0.35996091 0.62873924 0.89904143]] spacegroup = 206 cell = [[11.3753, 0, 0], [0, 11.3753, 0], [0, 0, 11.3753]] ========================================= Step Time Energy fmax BFGS: 0 11:15:16 -1015.119062 49.8067 BFGS: 1 11:15:17 -1026.672543 48.6657 BFGS: 2 11:15:17 -1035.638993 47.8053 BFGS: 3 11:15:18 -1044.247578 46.9559 BFGS: 4 11:15:19 -1053.506514 46.0735 BFGS: 5 11:15:19 -1063.269923 45.1587 BFGS: 6 11:15:20 -1073.260401 44.2264 BFGS: 7 11:15:21 -1083.252873 43.2906 BFGS: 8 11:15:21 -1093.221350 42.3510 BFGS: 9 11:15:21 -1103.168702 41.4102 BFGS: 10 11:15:22 -1113.076818 40.4805 BFGS: 11 11:15:22 -1122.955221 39.5372 BFGS: 12 11:15:23 -1132.774408 38.5895 BFGS: 13 11:15:23 -1142.555279 37.6459 BFGS: 14 11:15:24 -1152.257995 36.6977 BFGS: 15 11:15:24 -1161.908465 35.7552 BFGS: 16 11:15:25 -1171.469432 34.8097 BFGS: 17 11:15:25 -1180.960092 33.8787 BFGS: 18 11:15:26 -1190.353271 32.9381 BFGS: 19 11:15:27 -1199.655281 32.0029 BFGS: 20 11:15:27 -1208.849160 31.0695 BFGS: 21 11:15:28 -1217.936989 30.1503 BFGS: 22 11:15:28 -1226.905896 29.2257 BFGS: 23 11:15:28 -1235.751890 28.3058 BFGS: 24 11:15:29 -1244.467991 27.3878 BFGS: 25 11:15:29 -1253.046558 26.4805 BFGS: 26 11:15:29 -1261.479571 25.5796 BFGS: 27 11:15:30 -1269.762010 24.6860 BFGS: 28 11:15:30 -1277.887655 23.7998 BFGS: 29 11:15:30 -1285.850893 22.9217 BFGS: 30 11:15:30 -1293.646037 22.0520 BFGS: 31 11:15:30 -1301.267757 21.1911 BFGS: 32 11:15:30 -1308.710881 20.3394 BFGS: 33 11:15:30 -1315.970517 19.4974 BFGS: 34 11:15:30 -1323.042005 18.6655 BFGS: 35 11:15:31 -1329.920951 17.8438 BFGS: 36 11:15:31 -1336.603223 17.0329 BFGS: 37 11:15:31 -1343.084961 16.2331 BFGS: 38 11:15:32 -1349.362582 15.4446 BFGS: 39 11:15:32 -1355.432779 14.6677 BFGS: 40 11:15:32 -1361.292533 13.9028 BFGS: 41 11:15:33 -1366.939516 13.1542 BFGS: 42 11:15:33 -1372.373455 12.4136 BFGS: 43 11:15:34 -1377.589659 11.6900 BFGS: 44 11:15:34 -1382.586346 10.9792 BFGS: 45 11:15:35 -1387.363596 10.2814 BFGS: 46 11:15:35 -1391.919913 9.5924 BFGS: 47 11:15:35 -1396.252685 8.9210 BFGS: 48 11:15:35 -1400.361904 8.2589 BFGS: 49 11:15:36 -1404.245772 7.6104 BFGS: 50 11:15:36 -1407.905038 6.9798 BFGS: 51 11:15:37 -1411.339907 6.3588 BFGS: 52 11:15:37 -1414.550430 5.7517 BFGS: 53 11:15:37 -1417.537715 5.1644 BFGS: 54 11:15:37 -1420.303682 4.5850 BFGS: 55 11:15:37 -1422.848146 4.0197 BFGS: 56 11:15:37 -1425.172660 3.4683 BFGS: 57 11:15:38 -1427.278996 2.9925 BFGS: 58 11:15:38 -1429.169181 2.7626 BFGS: 59 11:15:38 -1430.845497 2.5305 BFGS: 60 11:15:38 -1432.310482 2.2964 BFGS: 61 11:15:38 -1433.566933 2.0605 BFGS: 62 11:15:38 -1434.617908 1.8227 BFGS: 63 11:15:38 -1435.466743 1.5829 BFGS: 64 11:15:38 -1436.117071 1.3406 BFGS: 65 11:15:38 -1436.572879 1.0946 BFGS: 66 11:15:39 -1436.838674 1.2768 BFGS: 67 11:15:39 -1436.920428 1.6248 BFGS: 68 11:15:39 -1436.924655 1.6374 BFGS: 69 11:15:39 -1436.933228 1.6311 BFGS: 70 11:15:39 -1436.934394 1.6167 BFGS: 71 11:15:39 -1436.936857 1.5895 BFGS: 72 11:15:39 -1436.940884 1.5620 BFGS: 73 11:15:39 -1436.951825 1.5157 BFGS: 74 11:15:39 -1436.977614 1.4457 BFGS: 75 11:15:39 -1437.043223 1.3221 BFGS: 76 11:15:39 -1437.188131 1.1217 BFGS: 77 11:15:39 -1437.369276 1.1779 BFGS: 78 11:15:39 -1437.584096 1.2194 BFGS: 79 11:15:39 -1437.820315 1.1856 BFGS: 80 11:15:40 -1438.062311 1.0842 BFGS: 81 11:15:40 -1438.291991 0.9199 BFGS: 82 11:15:40 -1438.489112 0.6933 BFGS: 83 11:15:40 -1438.629900 0.3950 BFGS: 84 11:15:40 -1438.678293 0.0682 BFGS: 85 11:15:40 -1438.680094 0.0337 BFGS: 86 11:15:41 -1438.680857 0.0019 BFGS: 87 11:15:41 -1438.680858 0.0006 BFGS: 88 11:15:41 -1438.680858 0.0001 BFGS: 89 11:15:42 -1438.680858 0.0000 BFGS: 90 11:15:42 -1438.680858 0.0000 BFGS: 91 11:15:43 -1438.680858 0.0000 BFGS: 92 11:15:43 -1438.680858 0.0000 Minimization converged after 92 steps. Maximum force component: 5.7526194179177815e-09 eV/Angstrom Maximum stress component: 1.3435214926064694e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+000 0.00000000e+000 0.00000000e+000] [5.00000000e-001 1.36842718e-048 5.00000000e-001] [1.13420166e-052 5.00000000e-001 5.00000000e-001] [5.00000000e-001 5.00000000e-001 3.57890940e-081] [5.00000000e-001 5.00000000e-001 5.00000000e-001] [1.13420166e-052 5.00000000e-001 3.57890940e-081] [5.00000000e-001 0.00000000e+000 0.00000000e+000] [7.76052270e-100 1.36845553e-048 5.00000000e-001] [2.21564704e-001 4.51813106e-034 2.50000000e-001] [2.78435296e-001 7.36773658e-034 7.50000000e-001] [7.78435296e-001 5.00000000e-001 2.50000000e-001] [7.21564704e-001 5.00000000e-001 7.50000000e-001] [2.50000000e-001 2.21564704e-001 0.00000000e+000] [7.50000000e-001 2.78435296e-001 4.07851846e-035] [2.50000000e-001 7.78435296e-001 5.00000000e-001] [7.50000000e-001 7.21564704e-001 5.00000000e-001] [0.00000000e+000 2.50000000e-001 2.21564704e-001] [0.00000000e+000 7.50000000e-001 2.78435296e-001] [5.00000000e-001 2.50000000e-001 7.78435296e-001] [5.00000000e-001 7.50000000e-001 7.21564704e-001] [7.78435296e-001 0.00000000e+000 7.50000000e-001] [7.21564704e-001 0.00000000e+000 2.50000000e-001] [2.21564704e-001 5.00000000e-001 7.50000000e-001] [2.78435296e-001 5.00000000e-001 2.50000000e-001] [7.50000000e-001 7.78435296e-001 1.01472324e-033] [2.50000000e-001 7.21564704e-001 0.00000000e+000] [7.50000000e-001 2.21564704e-001 5.00000000e-001] [2.50000000e-001 2.78435296e-001 5.00000000e-001] [2.68491110e-034 7.50000000e-001 7.78435296e-001] [9.74056644e-034 2.50000000e-001 7.21564704e-001] [5.00000000e-001 7.50000000e-001 2.21564704e-001] [5.00000000e-001 2.50000000e-001 2.78435296e-001] [3.81639127e-001 6.15947818e-001 8.51816941e-001] [1.18360873e-001 3.84052182e-001 3.51816941e-001] [6.18360873e-001 1.15947818e-001 6.48183059e-001] [8.81639127e-001 8.84052182e-001 1.48183059e-001] [8.51816941e-001 3.81639127e-001 6.15947818e-001] [3.51816941e-001 1.18360873e-001 3.84052182e-001] [6.48183059e-001 6.18360873e-001 1.15947818e-001] [1.48183059e-001 8.81639127e-001 8.84052182e-001] [6.15947818e-001 8.51816941e-001 3.81639127e-001] [3.84052182e-001 3.51816941e-001 1.18360873e-001] [1.15947818e-001 6.48183059e-001 6.18360873e-001] [8.84052182e-001 1.48183059e-001 8.81639127e-001] [8.81639127e-001 1.15947818e-001 3.51816941e-001] [6.18360873e-001 8.84052182e-001 8.51816941e-001] [1.18360873e-001 6.15947818e-001 1.48183059e-001] [3.81639127e-001 3.84052182e-001 6.48183059e-001] [3.51816941e-001 8.81639127e-001 1.15947818e-001] [8.51816941e-001 6.18360873e-001 8.84052182e-001] [1.48183059e-001 1.18360873e-001 6.15947818e-001] [6.48183059e-001 3.81639127e-001 3.84052182e-001] [1.15947818e-001 3.51816941e-001 8.81639127e-001] [8.84052182e-001 8.51816941e-001 6.18360873e-001] [6.15947818e-001 1.48183059e-001 1.18360873e-001] [3.84052182e-001 6.48183059e-001 3.81639127e-001] [6.18360873e-001 3.84052182e-001 1.48183059e-001] [8.81639127e-001 6.15947818e-001 6.48183059e-001] [3.81639127e-001 8.84052182e-001 3.51816941e-001] [1.18360873e-001 1.15947818e-001 8.51816941e-001] [1.48183059e-001 6.18360873e-001 3.84052182e-001] [6.48183059e-001 8.81639127e-001 6.15947818e-001] [3.51816941e-001 3.81639127e-001 8.84052182e-001] [8.51816941e-001 1.18360873e-001 1.15947818e-001] [3.84052182e-001 1.48183059e-001 6.18360873e-001] [6.15947818e-001 6.48183059e-001 8.81639127e-001] [8.84052182e-001 3.51816941e-001 3.81639127e-001] [1.15947818e-001 8.51816941e-001 1.18360873e-001] [1.18360873e-001 8.84052182e-001 6.48183059e-001] [3.81639127e-001 1.15947818e-001 1.48183059e-001] [8.81639127e-001 3.84052182e-001 8.51816941e-001] [6.18360873e-001 6.15947818e-001 3.51816941e-001] [6.48183059e-001 1.18360873e-001 8.84052182e-001] [1.48183059e-001 3.81639127e-001 1.15947818e-001] [8.51816941e-001 8.81639127e-001 3.84052182e-001] [3.51816941e-001 6.18360873e-001 6.15947818e-001] [8.84052182e-001 6.48183059e-001 1.18360873e-001] [1.15947818e-001 1.48183059e-001 3.81639127e-001] [3.84052182e-001 8.51816941e-001 8.81639127e-001] [6.15947818e-001 3.51816941e-001 6.18360873e-001]] cellpar = Cell([[11.78258151133874, -1.6526950276378866e-36, -4.523279305129359e-84], [5.013418033128236e-36, 11.782581511338739, 1.4510345177193297e-64], [2.8609599839085473e-99, -3.2247877690665936e-47, 11.78258151133874]]) forces = [[ 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] [ 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] [-5.75261942e-09 -1.54913632e-30 -3.87284080e-30] [ 5.75261942e-09 -7.35839752e-30 1.54913632e-30] [ 5.75261942e-09 7.74568160e-31 6.77747140e-30] [-5.75261942e-09 3.87284080e-30 3.09827264e-30] [-9.29481792e-30 -5.75261942e-09 3.87284080e-31] [ 6.19654528e-30 5.75261942e-09 -1.78150677e-29] [ 1.23930906e-29 5.75261942e-09 -1.39422269e-29] [-3.09827264e-30 -5.75261942e-09 3.87284080e-30] [-1.31829650e-66 -3.09827264e-30 -5.75261942e-09] [-4.93787202e-30 6.19654528e-30 5.75261942e-09] [-1.29740167e-29 1.23930906e-29 5.75261942e-09] [ 3.09827264e-30 -3.09827264e-30 -5.75261942e-09] [ 5.75261942e-09 1.08439542e-29 7.74568160e-30] [-5.75261942e-09 -1.54913632e-30 6.19654528e-30] [-5.75261942e-09 3.09827264e-30 3.87284080e-30] [ 5.75261942e-09 -8.06896646e-46 -2.20840436e-93] [-3.09827264e-30 5.75261942e-09 2.01387722e-29] [ 6.19654528e-30 -5.75261942e-09 -1.39422269e-29] [-3.09827264e-30 -5.75261942e-09 -1.93642040e-31] [ 2.44770519e-45 5.75261942e-09 1.16185224e-29] [ 2.16879085e-29 -3.09827264e-30 5.75261942e-09] [-1.23930906e-29 6.19654528e-30 -5.75261942e-09] [ 4.64740896e-30 -3.09827264e-30 -5.75261942e-09] [ 1.08439542e-29 -1.57444077e-56 5.75261942e-09] [-2.13692085e-09 2.77542094e-09 3.98862870e-09] [ 2.13692085e-09 -2.77542094e-09 3.98862870e-09] [ 2.13692085e-09 2.77542094e-09 -3.98862870e-09] [-2.13692085e-09 -2.77542094e-09 -3.98862870e-09] [ 3.98862870e-09 -2.13692085e-09 2.77542094e-09] [ 3.98862870e-09 2.13692085e-09 -2.77542094e-09] [-3.98862870e-09 2.13692085e-09 2.77542094e-09] [-3.98862870e-09 -2.13692085e-09 -2.77542094e-09] [ 2.77542094e-09 3.98862870e-09 -2.13692085e-09] [-2.77542094e-09 3.98862870e-09 2.13692085e-09] [ 2.77542094e-09 -3.98862870e-09 2.13692085e-09] [-2.77542094e-09 -3.98862870e-09 -2.13692085e-09] [-2.13692085e-09 2.77542094e-09 3.98862870e-09] [ 2.13692085e-09 -2.77542094e-09 3.98862870e-09] [ 2.13692085e-09 2.77542094e-09 -3.98862870e-09] [-2.13692085e-09 -2.77542094e-09 -3.98862870e-09] [ 3.98862870e-09 -2.13692085e-09 2.77542094e-09] [ 3.98862870e-09 2.13692085e-09 -2.77542094e-09] [-3.98862870e-09 2.13692085e-09 2.77542094e-09] [-3.98862870e-09 -2.13692085e-09 -2.77542094e-09] [ 2.77542094e-09 3.98862870e-09 -2.13692085e-09] [-2.77542094e-09 3.98862870e-09 2.13692085e-09] [ 2.77542094e-09 -3.98862870e-09 2.13692085e-09] [-2.77542094e-09 -3.98862870e-09 -2.13692085e-09] [ 2.13692085e-09 -2.77542094e-09 -3.98862870e-09] [-2.13692085e-09 2.77542094e-09 -3.98862870e-09] [-2.13692085e-09 -2.77542094e-09 3.98862870e-09] [ 2.13692085e-09 2.77542094e-09 3.98862870e-09] [-3.98862870e-09 2.13692085e-09 -2.77542094e-09] [-3.98862870e-09 -2.13692085e-09 2.77542094e-09] [ 3.98862870e-09 -2.13692085e-09 -2.77542094e-09] [ 3.98862870e-09 2.13692085e-09 2.77542094e-09] [-2.77542094e-09 -3.98862870e-09 2.13692085e-09] [ 2.77542094e-09 -3.98862870e-09 -2.13692085e-09] [-2.77542094e-09 3.98862870e-09 -2.13692085e-09] [ 2.77542094e-09 3.98862870e-09 2.13692085e-09] [ 2.13692085e-09 -2.77542094e-09 -3.98862870e-09] [-2.13692085e-09 2.77542094e-09 -3.98862870e-09] [-2.13692085e-09 -2.77542094e-09 3.98862870e-09] [ 2.13692085e-09 2.77542094e-09 3.98862870e-09] [-3.98862870e-09 2.13692085e-09 -2.77542094e-09] [-3.98862870e-09 -2.13692085e-09 2.77542094e-09] [ 3.98862870e-09 -2.13692085e-09 -2.77542094e-09] [ 3.98862870e-09 2.13692085e-09 2.77542094e-09] [-2.77542094e-09 -3.98862870e-09 2.13692085e-09] [ 2.77542094e-09 -3.98862870e-09 -2.13692085e-09] [-2.77542094e-09 3.98862870e-09 -2.13692085e-09] [ 2.77542094e-09 3.98862870e-09 2.13692085e-09]] stress = [ 1.34352149e-010 1.34352149e-010 1.34352149e-010 -1.68251073e-073 -2.15554755e-110 -7.24232011e-064] energy per atom = -17.983510721931555 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0