element(s): ['Ce', 'O'] AFLOW prototype label: A2B3_mC10_12_i_ai Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8387', '0.57525553', '0.89707108', '90.2348', '0.33327696', '0.75272303', '0.33353379', '0.3535177'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'O', 'O'] representative atom coordinates = [[0.66672304 0. 0.24727697] [0. 0. 0. ] [0.66646621 0. 0.6464823 ]] spacegroup = 12 cell = [[6.8387, 0, 0], [0, 3.934, 0], [-0.025140542993783, 0, 6.1347484865394]] ========================================= Step Time Energy fmax BFGS: 0 14:16:25 -139.608008 63.417224 BFGS: 1 14:16:25 -156.511519 48.868962 BFGS: 2 14:16:26 -163.405868 41.381037 BFGS: 3 14:16:26 -167.662938 36.271412 BFGS: 4 14:16:26 -171.254536 31.945701 BFGS: 5 14:16:27 -174.752514 27.928441 BFGS: 6 14:16:27 -177.221422 25.217473 BFGS: 7 14:16:27 -179.322290 22.886804 BFGS: 8 14:16:27 -181.091356 21.075036 BFGS: 9 14:16:28 -182.637914 20.182235 BFGS: 10 14:16:28 -184.008632 19.348574 BFGS: 11 14:16:28 -185.245102 18.546662 BFGS: 12 14:16:28 -186.373490 17.781349 BFGS: 13 14:16:29 -187.410738 17.036169 BFGS: 14 14:16:29 -188.368908 16.276663 BFGS: 15 14:16:29 -189.257599 15.514068 BFGS: 16 14:16:29 -190.083486 14.745337 BFGS: 17 14:16:30 -190.851706 13.968544 BFGS: 18 14:16:30 -191.566131 13.182408 BFGS: 19 14:16:30 -192.229786 12.386437 BFGS: 20 14:16:30 -192.845082 11.580622 BFGS: 21 14:16:31 -193.414035 10.765371 BFGS: 22 14:16:31 -193.938456 9.949751 BFGS: 23 14:16:31 -194.420006 9.114403 BFGS: 24 14:16:31 -194.862129 8.282304 BFGS: 25 14:16:32 -195.264625 7.438776 BFGS: 26 14:16:32 -195.631328 6.596354 BFGS: 27 14:16:32 -195.965794 5.770009 BFGS: 28 14:16:32 -196.271449 4.944994 BFGS: 29 14:16:33 -196.554809 4.131435 BFGS: 30 14:16:33 -196.821835 3.363008 BFGS: 31 14:16:33 -197.078814 2.659640 BFGS: 32 14:16:33 -197.332569 2.096576 BFGS: 33 14:16:34 -197.588411 1.972445 BFGS: 34 14:16:34 -197.848826 2.184202 BFGS: 35 14:16:34 -198.114986 2.426341 BFGS: 36 14:16:34 -198.386102 2.981556 BFGS: 37 14:16:35 -198.638718 3.740645 BFGS: 38 14:16:35 -199.421307 4.291725 BFGS: 39 14:16:35 -200.220734 5.001913 BFGS: 40 14:16:35 -201.273426 5.876287 BFGS: 41 14:16:36 -202.756816 7.031008 BFGS: 42 14:16:36 -204.780766 8.530264 BFGS: 43 14:16:36 -207.336977 9.768291 BFGS: 44 14:16:36 -210.069845 10.084164 BFGS: 45 14:16:37 -211.480589 10.339784 BFGS: 46 14:16:37 -212.294930 8.566255 BFGS: 47 14:16:37 -212.915975 8.632492 BFGS: 48 14:16:37 -213.497851 8.634652 BFGS: 49 14:16:38 -214.052506 8.543449 BFGS: 50 14:16:38 -214.589700 8.381564 BFGS: 51 14:16:38 -215.104338 8.147574 BFGS: 52 14:16:39 -215.598388 7.854053 BFGS: 53 14:16:39 -216.064792 7.506294 BFGS: 54 14:16:39 -216.503365 7.111719 BFGS: 55 14:16:40 -216.910207 6.661170 BFGS: 56 14:16:40 -217.284572 6.167163 BFGS: 57 14:16:40 -217.622280 5.619851 BFGS: 58 14:16:40 -217.922056 5.019704 BFGS: 59 14:16:41 -218.179495 4.366250 BFGS: 60 14:16:41 -218.392809 3.662818 BFGS: 61 14:16:41 -218.559148 2.900770 BFGS: 62 14:16:42 -218.677563 2.078841 BFGS: 63 14:16:42 -218.744430 1.218086 BFGS: 64 14:16:42 -218.762795 0.910768 BFGS: 65 14:16:42 -218.768975 0.883102 BFGS: 66 14:16:43 -218.779411 0.637312 BFGS: 67 14:16:43 -218.782625 0.401711 BFGS: 68 14:16:43 -218.783881 0.323969 BFGS: 69 14:16:43 -218.784777 0.295623 BFGS: 70 14:16:44 -218.786164 0.238618 BFGS: 71 14:16:44 -218.787387 0.228693 BFGS: 72 14:16:44 -218.788255 0.226362 BFGS: 73 14:16:45 -218.788611 0.166884 BFGS: 74 14:16:45 -218.788811 0.104136 BFGS: 75 14:16:45 -218.788905 0.066453 BFGS: 76 14:16:45 -218.788949 0.041374 BFGS: 77 14:16:46 -218.788971 0.027378 BFGS: 78 14:16:46 -218.788992 0.024801 BFGS: 79 14:16:46 -218.789009 0.014177 BFGS: 80 14:16:46 -218.789015 0.004304 BFGS: 81 14:16:47 -218.789016 0.001095 BFGS: 82 14:16:47 -218.789016 0.000404 BFGS: 83 14:16:47 -218.789016 0.000138 BFGS: 84 14:16:47 -218.789016 0.000029 BFGS: 85 14:16:48 -218.789016 0.000003 BFGS: 86 14:16:48 -218.789016 0.000000 BFGS: 87 14:16:48 -218.789016 0.000000 BFGS: 88 14:16:48 -218.789016 0.000000 BFGS: 89 14:16:49 -218.789016 0.000000 Minimization converged after 89 steps. Maximum force component: 2.468154624632452e-09 eV/Angstrom Maximum stress component: 2.4769127322673574e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[7.23293847e-01 4.36823675e-33 2.37922851e-01] [2.76706153e-01 0.00000000e+00 7.62077149e-01] [2.23293847e-01 5.00000000e-01 2.37922851e-01] [7.76706153e-01 5.00000000e-01 7.62077149e-01] [6.44054287e-17 2.61463004e-48 1.00000000e+00] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.81382163e-01 0.00000000e+00 5.73028284e-01] [4.18617837e-01 0.00000000e+00 4.26971716e-01] [8.13821634e-02 5.00000000e-01 5.73028284e-01] [9.18617837e-01 5.00000000e-01 4.26971716e-01]] cellpar = Cell([[6.668546222902438, 2.872679756300876e-17, -0.9161611522893189], [1.5523009241216134e-17, 4.056226002100818, -1.3713161171007958e-17], [-0.7130480447267852, -2.1359054263081993e-17, 6.688927255064942]]) forces = [[ 8.52131409e-10 1.01941667e-26 -2.46815462e-09] [-8.52131409e-10 -1.01941667e-26 2.46815462e-09] [ 8.52131409e-10 1.01941667e-26 -2.46815462e-09] [-8.52131409e-10 -1.01941667e-26 2.46815462e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.37532658e-11 4.02570031e-27 -1.47036824e-09] [ 1.37532658e-11 -4.02570031e-27 1.47036824e-09] [-1.37532658e-11 4.02570031e-27 -1.47036824e-09] [ 1.37532658e-11 -4.02570031e-27 1.47036824e-09]] stress = [ 1.80539007e-10 1.93683456e-10 2.47691273e-10 4.29558958e-26 6.40598161e-11 -3.69674196e-28] energy per atom = -21.878901596337883 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0