element(s): ['Ce', 'Cl', 'O'] AFLOW prototype label: ABC_tP6_129_c_c_a Parameter names: ['a', 'c/a', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1523', '1.6611276', '0.17368255', '0.62806213'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Cl', 'O'] representative atom coordinates = [[0. 0.5 0.17368255] [0. 0.5 0.62806213] [0. 0. 0. ]] spacegroup = 129 cell = [[4.1523, 0, 0], [0, 4.1523, 0], [0, 0, 6.8975]] ========================================= Step Time Energy fmax BFGS: 0 11:18:16 -75.919905 101.3488 BFGS: 1 11:18:16 -86.224135 78.5014 BFGS: 2 11:18:16 -92.395836 66.9227 BFGS: 3 11:18:16 -97.386008 58.0017 BFGS: 4 11:18:16 -101.434844 50.1475 BFGS: 5 11:18:16 -104.723344 42.2672 BFGS: 6 11:18:16 -107.577313 32.7855 BFGS: 7 11:18:16 -109.796313 21.5164 BFGS: 8 11:18:16 -111.223449 10.2753 BFGS: 9 11:18:16 -111.929875 3.7327 BFGS: 10 11:18:16 -112.275279 2.8998 BFGS: 11 11:18:16 -112.670538 4.5452 BFGS: 12 11:18:16 -113.041538 5.7980 BFGS: 13 11:18:16 -113.406127 6.9959 BFGS: 14 11:18:16 -113.747808 8.3687 BFGS: 15 11:18:16 -114.053353 9.7872 BFGS: 16 11:18:16 -114.401548 11.0879 BFGS: 17 11:18:16 -114.732487 12.2377 BFGS: 18 11:18:16 -115.050664 13.3272 BFGS: 19 11:18:16 -115.343382 14.3532 BFGS: 20 11:18:16 -115.598011 15.2502 BFGS: 21 11:18:16 -115.807654 16.0539 BFGS: 22 11:18:16 -115.969549 16.7143 BFGS: 23 11:18:16 -116.083686 17.2773 BFGS: 24 11:18:16 -116.157822 17.7520 BFGS: 25 11:18:16 -116.207391 18.0699 BFGS: 26 11:18:16 -116.277648 18.5046 BFGS: 27 11:18:16 -116.308636 18.7023 BFGS: 28 11:18:16 -116.320205 18.7017 BFGS: 29 11:18:16 -116.343283 18.6262 BFGS: 30 11:18:16 -116.400478 18.4440 BFGS: 31 11:18:16 -116.547701 18.0466 BFGS: 32 11:18:16 -116.894426 17.2632 BFGS: 33 11:18:16 -117.576650 16.0072 BFGS: 34 11:18:16 -119.006527 13.9566 BFGS: 35 11:18:16 -120.304184 13.1013 BFGS: 36 11:18:16 -121.517196 12.6464 BFGS: 37 11:18:16 -122.744940 12.1923 BFGS: 38 11:18:16 -123.992734 11.5658 BFGS: 39 11:18:16 -125.275137 10.7484 BFGS: 40 11:18:16 -126.586799 9.5619 BFGS: 41 11:18:16 -127.756071 8.1463 BFGS: 42 11:18:16 -128.767237 7.2964 BFGS: 43 11:18:16 -129.601811 6.4546 BFGS: 44 11:18:16 -130.249880 5.3751 BFGS: 45 11:18:16 -130.715733 4.0782 BFGS: 46 11:18:16 -131.014835 3.8668 BFGS: 47 11:18:16 -131.191071 3.8337 BFGS: 48 11:18:16 -131.314800 4.0856 BFGS: 49 11:18:16 -131.428347 3.0529 BFGS: 50 11:18:16 -131.507515 1.0912 BFGS: 51 11:18:16 -131.518732 0.2351 BFGS: 52 11:18:16 -131.517871 0.3640 BFGS: 53 11:18:16 -131.519516 0.1001 BFGS: 54 11:18:16 -131.519635 0.1165 BFGS: 55 11:18:16 -131.518165 1.5956 BFGS: 56 11:18:16 -131.560385 1.8845 BFGS: 57 11:18:16 -131.648596 2.5255 BFGS: 58 11:18:17 -131.795258 2.9986 BFGS: 59 11:18:17 -132.001906 3.4270 BFGS: 60 11:18:17 -132.266102 3.8074 BFGS: 61 11:18:17 -132.583778 4.1358 BFGS: 62 11:18:17 -132.950091 4.4157 BFGS: 63 11:18:17 -133.354993 4.6553 BFGS: 64 11:18:17 -133.790058 4.8325 BFGS: 65 11:18:17 -134.237497 5.0655 BFGS: 66 11:18:17 -134.692424 5.2546 BFGS: 67 11:18:17 -135.137091 5.5025 BFGS: 68 11:18:17 -135.562334 5.7299 BFGS: 69 11:18:17 -135.949998 6.0137 BFGS: 70 11:18:17 -136.290365 6.2861 BFGS: 71 11:18:17 -136.573820 6.5466 BFGS: 72 11:18:17 -136.795090 6.7501 BFGS: 73 11:18:17 -136.953089 6.8604 BFGS: 74 11:18:17 -137.056012 6.6993 BFGS: 75 11:18:17 -137.126939 6.0297 BFGS: 76 11:18:17 -137.187459 4.7663 BFGS: 77 11:18:17 -137.268592 1.6879 BFGS: 78 11:18:17 -137.287817 0.4397 BFGS: 79 11:18:17 -137.289476 0.3783 BFGS: 80 11:18:17 -137.290258 0.0319 BFGS: 81 11:18:17 -137.290268 0.0035 BFGS: 82 11:18:17 -137.290269 0.0005 BFGS: 83 11:18:17 -137.290269 0.0001 BFGS: 84 11:18:17 -137.290269 0.0000 BFGS: 85 11:18:17 -137.290269 0.0000 BFGS: 86 11:18:17 -137.290269 0.0000 Minimization converged after 86 steps. Maximum force component: 7.30352405750633e-11 eV/Angstrom Maximum stress component: 7.689972839716423e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Cl', 'Cl', 'O', 'O'] basis = [[0.00000000e+00 5.00000000e-01 2.97103834e-01] [5.00000000e-01 1.43763981e-31 7.02896166e-01] [0.00000000e+00 5.00000000e-01 9.16528928e-01] [5.00000000e-01 4.33843966e-32 8.34710724e-02] [3.43252149e-31 0.00000000e+00 4.95318124e-34] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.622405653587982, 3.9888720415481416e-35, 2.6560556579304213e-36], [4.6571890089069653e-35, 3.622405653587985, -2.4989276900057733e-17], [1.511160230766275e-35, -3.865183697571806e-17, 7.3449187529396065]]) forces = [[ 1.50264359e-46 -3.84340019e-28 7.30352406e-11] [-1.50264359e-46 3.84340019e-28 -7.30352406e-11] [ 7.72270420e-48 -1.97528163e-29 3.75358177e-12] [-3.57196775e-31 1.97528163e-29 -3.75358177e-12] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.49011903e-66 -3.81136539e-48 7.24264907e-31]] stress = [-4.55901198e-12 -4.55901198e-12 7.68997284e-12 -1.98072301e-27 1.48247152e-32 -3.33723279e-48] energy per atom = -22.881711419834613 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0