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 12:55:38 -1015.119062 49.806724 BFGS: 1 12:55:38 -1026.672543 48.665750 BFGS: 2 12:55:38 -1035.638993 47.805257 BFGS: 3 12:55:38 -1044.247578 46.955942 BFGS: 4 12:55:38 -1053.506514 46.073484 BFGS: 5 12:55:38 -1063.269923 45.158651 BFGS: 6 12:55:38 -1073.260401 44.226447 BFGS: 7 12:55:38 -1083.252873 43.290607 BFGS: 8 12:55:39 -1093.221350 42.350987 BFGS: 9 12:55:39 -1103.168702 41.410177 BFGS: 10 12:55:39 -1113.076818 40.480533 BFGS: 11 12:55:39 -1122.955221 39.537216 BFGS: 12 12:55:39 -1132.774408 38.589523 BFGS: 13 12:55:39 -1142.555279 37.645929 BFGS: 14 12:55:39 -1152.257995 36.697711 BFGS: 15 12:55:39 -1161.908465 35.755236 BFGS: 16 12:55:39 -1171.469432 34.809679 BFGS: 17 12:55:39 -1180.960092 33.878658 BFGS: 18 12:55:39 -1190.353271 32.938127 BFGS: 19 12:55:39 -1199.655281 32.002919 BFGS: 20 12:55:39 -1208.849160 31.069547 BFGS: 21 12:55:39 -1217.936989 30.150321 BFGS: 22 12:55:39 -1226.905896 29.225719 BFGS: 23 12:55:39 -1235.751890 28.305767 BFGS: 24 12:55:40 -1244.467991 27.387801 BFGS: 25 12:55:40 -1253.046558 26.480518 BFGS: 26 12:55:40 -1261.479571 25.579638 BFGS: 27 12:55:40 -1269.762010 24.686031 BFGS: 28 12:55:40 -1277.887655 23.799850 BFGS: 29 12:55:40 -1285.850893 22.921724 BFGS: 30 12:55:40 -1293.646037 22.051975 BFGS: 31 12:55:40 -1301.267757 21.191093 BFGS: 32 12:55:41 -1308.710881 20.339445 BFGS: 33 12:55:41 -1315.970517 19.497445 BFGS: 34 12:55:41 -1323.042005 18.665456 BFGS: 35 12:55:41 -1329.920951 17.843844 BFGS: 36 12:55:42 -1336.603223 17.032948 BFGS: 37 12:55:42 -1343.084961 16.233097 BFGS: 38 12:55:42 -1349.362582 15.444598 BFGS: 39 12:55:42 -1355.432779 14.667743 BFGS: 40 12:55:42 -1361.292533 13.902805 BFGS: 41 12:55:43 -1366.939516 13.154177 BFGS: 42 12:55:43 -1372.373455 12.413629 BFGS: 43 12:55:43 -1377.589659 11.689969 BFGS: 44 12:55:44 -1382.586346 10.979201 BFGS: 45 12:55:44 -1387.363596 10.281370 BFGS: 46 12:55:44 -1391.919913 9.592430 BFGS: 47 12:55:44 -1396.252685 8.921015 BFGS: 48 12:55:44 -1400.361904 8.258892 BFGS: 49 12:55:45 -1404.245772 7.610398 BFGS: 50 12:55:45 -1407.905038 6.979768 BFGS: 51 12:55:45 -1411.339907 6.358823 BFGS: 52 12:55:45 -1414.550430 5.751747 BFGS: 53 12:55:46 -1417.537715 5.164384 BFGS: 54 12:55:46 -1420.303682 4.585021 BFGS: 55 12:55:46 -1422.848146 4.019691 BFGS: 56 12:55:46 -1425.172660 3.468344 BFGS: 57 12:55:46 -1427.278996 2.992474 BFGS: 58 12:55:46 -1429.169181 2.762614 BFGS: 59 12:55:46 -1430.845497 2.530527 BFGS: 60 12:55:46 -1432.310482 2.296432 BFGS: 61 12:55:46 -1433.566933 2.060475 BFGS: 62 12:55:47 -1434.617908 1.822688 BFGS: 63 12:55:47 -1435.466743 1.582912 BFGS: 64 12:55:47 -1436.117071 1.340638 BFGS: 65 12:55:47 -1436.572879 1.094616 BFGS: 66 12:55:47 -1436.838674 1.276847 BFGS: 67 12:55:47 -1436.920428 1.624781 BFGS: 68 12:55:47 -1436.924655 1.637417 BFGS: 69 12:55:47 -1436.933228 1.631136 BFGS: 70 12:55:48 -1436.934394 1.616746 BFGS: 71 12:55:48 -1436.936857 1.589534 BFGS: 72 12:55:48 -1436.940884 1.562016 BFGS: 73 12:55:48 -1436.951825 1.515698 BFGS: 74 12:55:49 -1436.977614 1.445714 BFGS: 75 12:55:49 -1437.043223 1.322060 BFGS: 76 12:55:49 -1437.188131 1.121665 BFGS: 77 12:55:50 -1437.369276 1.177897 BFGS: 78 12:55:50 -1437.584096 1.219386 BFGS: 79 12:55:50 -1437.820315 1.185558 BFGS: 80 12:55:50 -1438.062311 1.084163 BFGS: 81 12:55:51 -1438.291991 0.919894 BFGS: 82 12:55:51 -1438.489112 0.693286 BFGS: 83 12:55:51 -1438.629900 0.394985 BFGS: 84 12:55:51 -1438.678293 0.068213 BFGS: 85 12:55:52 -1438.680094 0.033673 BFGS: 86 12:55:52 -1438.680857 0.001892 BFGS: 87 12:55:52 -1438.680858 0.000650 BFGS: 88 12:55:53 -1438.680858 0.000069 BFGS: 89 12:55:53 -1438.680858 0.000004 BFGS: 90 12:55:54 -1438.680858 0.000000 BFGS: 91 12:55:54 -1438.680858 0.000000 BFGS: 92 12:55:55 -1438.680858 0.000000 Minimization converged after 92 steps. Maximum force component: 5.752714364445182e-09 eV/Angstrom Maximum stress component: 1.3435142819146709e-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 1.36845553e-048 5.00000000e-001] [3.54438020e-053 5.00000000e-001 5.00000000e-001] [5.00000000e-001 5.00000000e-001 2.86312752e-081] [5.00000000e-001 5.00000000e-001 5.00000000e-001] [3.54438020e-053 5.00000000e-001 2.86312752e-081] [5.00000000e-001 1.06199302e-148 3.88026135e-101] [1.16407841e-100 1.36845553e-048 5.00000000e-001] [2.21564704e-001 1.95098299e-033 2.50000000e-001] [2.78435296e-001 2.35261645e-033 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 1.17226628e-033] [7.50000000e-001 2.78435296e-001 1.05898410e-033] [2.50000000e-001 7.78435296e-001 5.00000000e-001] [7.50000000e-001 7.21564704e-001 5.00000000e-001] [3.47134837e-033 2.50000000e-001 2.21564704e-001] [2.04903004e-033 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 0.00000000e+000] [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] [0.00000000e+000 7.50000000e-001 7.78435296e-001] [0.00000000e+000 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, 1.974940168476862e-36, 5.405235596132855e-84], [-1.1964082572955142e-36, 11.782581511338739, 3.2649118025530895e-64], [-4.4222451788344926e-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] [-5.75271436e-09 -6.97111344e-30 -8.52024976e-30] [ 5.75271436e-09 4.84105100e-31 3.09827264e-30] [ 5.75271436e-09 -2.37211499e-30 -6.19654528e-30] [-5.75271436e-09 1.06503122e-30 -2.16879085e-29] [-9.29481792e-30 -5.75271436e-09 -7.74568160e-30] [ 2.94335901e-29 5.75271436e-09 -6.58382936e-30] [-4.64740896e-30 5.75271436e-09 3.48555672e-30] [ 4.64740896e-30 -5.75271436e-09 5.80926120e-31] [-1.54913632e-30 -7.74568160e-30 -5.75271436e-09] [-7.74568160e-31 2.86590219e-29 5.75271436e-09] [-1.93642040e-30 -7.74568160e-30 5.75271436e-09] [-6.19654528e-30 -2.01387722e-29 -5.75271436e-09] [ 5.75271436e-09 6.97111344e-30 -4.02775443e-29] [-5.75271436e-09 -9.64242570e-46 2.78844538e-29] [-5.75271436e-09 3.09827264e-30 2.71098856e-29] [ 5.75271436e-09 -3.09827264e-30 -3.09827264e-29] [ 3.09827264e-30 5.75271436e-09 -3.09827264e-30] [ 1.54913632e-29 -5.75271436e-09 -1.59405687e-73] [-1.54913632e-30 -5.75271436e-09 6.97111344e-30] [-1.23930906e-29 5.75271436e-09 -3.87284080e-30] [-3.09827264e-30 -1.85896358e-29 5.75271436e-09] [-2.98869905e-66 2.94335901e-29 -5.75271436e-09] [ 1.54913632e-30 2.47861811e-29 -5.75271436e-09] [-9.29481792e-30 -3.56301353e-29 5.75271436e-09] [-2.13693237e-09 2.77541135e-09 3.98867021e-09] [ 2.13693237e-09 -2.77541135e-09 3.98867021e-09] [ 2.13693237e-09 2.77541135e-09 -3.98867021e-09] [-2.13693237e-09 -2.77541135e-09 -3.98867021e-09] [ 3.98867021e-09 -2.13693237e-09 2.77541135e-09] [ 3.98867021e-09 2.13693237e-09 -2.77541135e-09] [-3.98867021e-09 2.13693237e-09 2.77541135e-09] [-3.98867021e-09 -2.13693237e-09 -2.77541135e-09] [ 2.77541135e-09 3.98867021e-09 -2.13693237e-09] [-2.77541135e-09 3.98867021e-09 2.13693237e-09] [ 2.77541135e-09 -3.98867021e-09 2.13693237e-09] [-2.77541135e-09 -3.98867021e-09 -2.13693237e-09] [-2.13693237e-09 2.77541135e-09 3.98867021e-09] [ 2.13693237e-09 -2.77541135e-09 3.98867021e-09] [ 2.13693237e-09 2.77541135e-09 -3.98867021e-09] [-2.13693237e-09 -2.77541135e-09 -3.98867021e-09] [ 3.98867021e-09 -2.13693237e-09 2.77541135e-09] [ 3.98867021e-09 2.13693237e-09 -2.77541135e-09] [-3.98867021e-09 2.13693237e-09 2.77541135e-09] [-3.98867021e-09 -2.13693237e-09 -2.77541135e-09] [ 2.77541135e-09 3.98867021e-09 -2.13693237e-09] [-2.77541135e-09 3.98867021e-09 2.13693237e-09] [ 2.77541135e-09 -3.98867021e-09 2.13693237e-09] [-2.77541135e-09 -3.98867021e-09 -2.13693237e-09] [ 2.13693237e-09 -2.77541135e-09 -3.98867021e-09] [-2.13693237e-09 2.77541135e-09 -3.98867021e-09] [-2.13693237e-09 -2.77541135e-09 3.98867021e-09] [ 2.13693237e-09 2.77541135e-09 3.98867021e-09] [-3.98867021e-09 2.13693237e-09 -2.77541135e-09] [-3.98867021e-09 -2.13693237e-09 2.77541135e-09] [ 3.98867021e-09 -2.13693237e-09 -2.77541135e-09] [ 3.98867021e-09 2.13693237e-09 2.77541135e-09] [-2.77541135e-09 -3.98867021e-09 2.13693237e-09] [ 2.77541135e-09 -3.98867021e-09 -2.13693237e-09] [-2.77541135e-09 3.98867021e-09 -2.13693237e-09] [ 2.77541135e-09 3.98867021e-09 2.13693237e-09] [ 2.13693237e-09 -2.77541135e-09 -3.98867021e-09] [-2.13693237e-09 2.77541135e-09 -3.98867021e-09] [-2.13693237e-09 -2.77541135e-09 3.98867021e-09] [ 2.13693237e-09 2.77541135e-09 3.98867021e-09] [-3.98867021e-09 2.13693237e-09 -2.77541135e-09] [-3.98867021e-09 -2.13693237e-09 2.77541135e-09] [ 3.98867021e-09 -2.13693237e-09 -2.77541135e-09] [ 3.98867021e-09 2.13693237e-09 2.77541135e-09] [-2.77541135e-09 -3.98867021e-09 2.13693237e-09] [ 2.77541135e-09 -3.98867021e-09 -2.13693237e-09] [-2.77541135e-09 3.98867021e-09 -2.13693237e-09] [ 2.77541135e-09 3.98867021e-09 2.13693237e-09]] stress = [ 1.34351428e-10 1.34351428e-10 1.34351428e-10 9.09107033e-74 -5.18392797e-81 -1.89407980e-33] energy per atom = -17.98351072193156 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0