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 20:02:56 -75.919905 101.348834 BFGS: 1 20:02:56 -86.224135 78.501413 BFGS: 2 20:02:56 -92.395836 66.922746 BFGS: 3 20:02:56 -97.386008 58.001694 BFGS: 4 20:02:56 -101.434844 50.147543 BFGS: 5 20:02:56 -104.723344 42.267208 BFGS: 6 20:02:56 -107.577313 32.785518 BFGS: 7 20:02:56 -109.796313 21.516411 BFGS: 8 20:02:57 -111.223449 10.275282 BFGS: 9 20:02:57 -111.929875 3.732719 BFGS: 10 20:02:57 -112.275279 2.899803 BFGS: 11 20:02:57 -112.670538 4.545191 BFGS: 12 20:02:57 -113.041538 5.798012 BFGS: 13 20:02:57 -113.406127 6.995916 BFGS: 14 20:02:57 -113.747808 8.368678 BFGS: 15 20:02:57 -114.053353 9.787218 BFGS: 16 20:02:57 -114.401548 11.087905 BFGS: 17 20:02:57 -114.732487 12.237653 BFGS: 18 20:02:57 -115.050664 13.327248 BFGS: 19 20:02:57 -115.343382 14.353172 BFGS: 20 20:02:57 -115.598011 15.250235 BFGS: 21 20:02:57 -115.807654 16.053882 BFGS: 22 20:02:57 -115.969549 16.714250 BFGS: 23 20:02:57 -116.083686 17.277284 BFGS: 24 20:02:57 -116.157822 17.752030 BFGS: 25 20:02:57 -116.207391 18.069868 BFGS: 26 20:02:58 -116.277648 18.504569 BFGS: 27 20:02:58 -116.308636 18.702293 BFGS: 28 20:02:58 -116.320205 18.701689 BFGS: 29 20:02:58 -116.343283 18.626219 BFGS: 30 20:02:58 -116.400478 18.444048 BFGS: 31 20:02:58 -116.547701 18.046633 BFGS: 32 20:02:58 -116.894426 17.263165 BFGS: 33 20:02:58 -117.576650 16.007208 BFGS: 34 20:02:58 -119.006527 13.956587 BFGS: 35 20:02:58 -120.304184 13.101278 BFGS: 36 20:02:58 -121.517196 12.646379 BFGS: 37 20:02:58 -122.744940 12.192282 BFGS: 38 20:02:58 -123.992734 11.565756 BFGS: 39 20:02:58 -125.275137 10.748369 BFGS: 40 20:02:58 -126.586799 9.561944 BFGS: 41 20:02:58 -127.756071 8.146291 BFGS: 42 20:02:58 -128.767237 7.296406 BFGS: 43 20:02:59 -129.601811 6.454574 BFGS: 44 20:02:59 -130.249880 5.375147 BFGS: 45 20:02:59 -130.715733 4.078175 BFGS: 46 20:02:59 -131.014835 3.866841 BFGS: 47 20:02:59 -131.191071 3.833711 BFGS: 48 20:02:59 -131.314800 4.085623 BFGS: 49 20:02:59 -131.428347 3.052914 BFGS: 50 20:02:59 -131.507515 1.091152 BFGS: 51 20:02:59 -131.518732 0.235132 BFGS: 52 20:02:59 -131.517871 0.363962 BFGS: 53 20:02:59 -131.519516 0.100126 BFGS: 54 20:02:59 -131.519635 0.116476 BFGS: 55 20:02:59 -131.518165 1.595637 BFGS: 56 20:02:59 -131.560385 1.884488 BFGS: 57 20:03:00 -131.648596 2.525449 BFGS: 58 20:03:00 -131.795258 2.998604 BFGS: 59 20:03:00 -132.001906 3.426975 BFGS: 60 20:03:00 -132.266102 3.807413 BFGS: 61 20:03:00 -132.583778 4.135761 BFGS: 62 20:03:00 -132.950091 4.415674 BFGS: 63 20:03:00 -133.354993 4.655255 BFGS: 64 20:03:00 -133.790058 4.832495 BFGS: 65 20:03:00 -134.237497 5.065508 BFGS: 66 20:03:00 -134.692424 5.254560 BFGS: 67 20:03:00 -135.137091 5.502463 BFGS: 68 20:03:00 -135.562334 5.729891 BFGS: 69 20:03:00 -135.949998 6.013701 BFGS: 70 20:03:00 -136.290365 6.286110 BFGS: 71 20:03:00 -136.573820 6.546551 BFGS: 72 20:03:00 -136.795090 6.750084 BFGS: 73 20:03:01 -136.953089 6.860409 BFGS: 74 20:03:01 -137.056012 6.699263 BFGS: 75 20:03:01 -137.126938 6.029680 BFGS: 76 20:03:01 -137.187459 4.766295 BFGS: 77 20:03:01 -137.268592 1.687908 BFGS: 78 20:03:01 -137.287817 0.439690 BFGS: 79 20:03:01 -137.289476 0.378323 BFGS: 80 20:03:01 -137.290258 0.031851 BFGS: 81 20:03:01 -137.290268 0.003530 BFGS: 82 20:03:01 -137.290269 0.000509 BFGS: 83 20:03:01 -137.290269 0.000076 BFGS: 84 20:03:01 -137.290269 0.000000 BFGS: 85 20:03:01 -137.290269 0.000000 BFGS: 86 20:03:01 -137.290269 0.000000 Minimization converged after 86 steps. Maximum force component: 7.352469101757422e-11 eV/Angstrom Maximum stress component: 7.66353068116453e-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 9.74288073e-33 7.02896166e-01] [0.00000000e+00 5.00000000e-01 9.16528928e-01] [5.00000000e-01 4.69648720e-32 8.34710724e-02] [0.00000000e+00 5.97092356e-33 1.11519103e-34] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.6224056535879874, 7.694472233037453e-35, 2.2356177741043433e-36], [8.197971388887144e-35, 3.6224056535879816, -2.596979167945911e-18], [1.5162082590128468e-35, -3.760222449428522e-19, 7.344918752939604]]) forces = [[-1.07159033e-30 -3.76408784e-30 7.35246910e-11] [-3.57196775e-31 3.76408784e-30 -7.35246910e-11] [ 6.65762414e-48 -1.65110219e-31 3.22513138e-12] [ 1.78598388e-31 1.65110219e-31 -3.22513138e-12] [ 8.37179942e-33 1.77828174e-67 5.16677186e-69] [ 1.11623992e-32 2.37104232e-67 6.88902914e-69]] stress = [-4.55142097e-12 -4.55142097e-12 7.66353068e-12 -1.24612945e-28 -7.41235760e-33 1.40365881e-62] energy per atom = -22.881711419834616 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0