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 10:18:19 -139.608008 63.4172 BFGS: 1 10:18:19 -156.511519 48.8690 BFGS: 2 10:18:19 -163.405868 41.3810 BFGS: 3 10:18:19 -167.662938 36.2714 BFGS: 4 10:18:19 -171.254536 31.9457 BFGS: 5 10:18:19 -174.752514 27.9284 BFGS: 6 10:18:19 -177.221422 25.2175 BFGS: 7 10:18:19 -179.322290 22.8868 BFGS: 8 10:18:19 -181.091356 21.0750 BFGS: 9 10:18:19 -182.637914 20.1822 BFGS: 10 10:18:19 -184.008632 19.3486 BFGS: 11 10:18:19 -185.245102 18.5467 BFGS: 12 10:18:19 -186.373490 17.7813 BFGS: 13 10:18:19 -187.410738 17.0362 BFGS: 14 10:18:19 -188.368908 16.2767 BFGS: 15 10:18:19 -189.257599 15.5141 BFGS: 16 10:18:19 -190.083486 14.7453 BFGS: 17 10:18:19 -190.851706 13.9685 BFGS: 18 10:18:19 -191.566131 13.1824 BFGS: 19 10:18:19 -192.229786 12.3864 BFGS: 20 10:18:19 -192.845082 11.5806 BFGS: 21 10:18:19 -193.414035 10.7654 BFGS: 22 10:18:19 -193.938456 9.9498 BFGS: 23 10:18:19 -194.420006 9.1144 BFGS: 24 10:18:19 -194.862129 8.2823 BFGS: 25 10:18:19 -195.264625 7.4388 BFGS: 26 10:18:19 -195.631328 6.5964 BFGS: 27 10:18:19 -195.965794 5.7700 BFGS: 28 10:18:19 -196.271449 4.9450 BFGS: 29 10:18:19 -196.554809 4.1314 BFGS: 30 10:18:19 -196.821835 3.3630 BFGS: 31 10:18:19 -197.078814 2.6596 BFGS: 32 10:18:19 -197.332569 2.0966 BFGS: 33 10:18:19 -197.588411 1.9724 BFGS: 34 10:18:19 -197.848826 2.1842 BFGS: 35 10:18:19 -198.114986 2.4263 BFGS: 36 10:18:19 -198.386102 2.9816 BFGS: 37 10:18:19 -198.638718 3.7406 BFGS: 38 10:18:19 -199.421307 4.2917 BFGS: 39 10:18:19 -200.220734 5.0019 BFGS: 40 10:18:19 -201.273426 5.8763 BFGS: 41 10:18:19 -202.756816 7.0310 BFGS: 42 10:18:19 -204.780766 8.5303 BFGS: 43 10:18:19 -207.336977 9.7683 BFGS: 44 10:18:19 -210.069845 10.0842 BFGS: 45 10:18:19 -211.480589 10.3398 BFGS: 46 10:18:19 -212.294930 8.5663 BFGS: 47 10:18:20 -212.915975 8.6325 BFGS: 48 10:18:20 -213.497851 8.6347 BFGS: 49 10:18:20 -214.052506 8.5434 BFGS: 50 10:18:20 -214.589700 8.3816 BFGS: 51 10:18:20 -215.104338 8.1476 BFGS: 52 10:18:20 -215.598388 7.8541 BFGS: 53 10:18:20 -216.064792 7.5063 BFGS: 54 10:18:20 -216.503365 7.1117 BFGS: 55 10:18:20 -216.910207 6.6612 BFGS: 56 10:18:20 -217.284572 6.1672 BFGS: 57 10:18:20 -217.622280 5.6199 BFGS: 58 10:18:20 -217.922056 5.0197 BFGS: 59 10:18:20 -218.179495 4.3662 BFGS: 60 10:18:20 -218.392809 3.6628 BFGS: 61 10:18:20 -218.559148 2.9008 BFGS: 62 10:18:20 -218.677563 2.0788 BFGS: 63 10:18:20 -218.744430 1.2181 BFGS: 64 10:18:20 -218.762795 0.9108 BFGS: 65 10:18:20 -218.768975 0.8831 BFGS: 66 10:18:20 -218.779411 0.6373 BFGS: 67 10:18:20 -218.782625 0.4017 BFGS: 68 10:18:20 -218.783881 0.3240 BFGS: 69 10:18:20 -218.784777 0.2956 BFGS: 70 10:18:20 -218.786164 0.2386 BFGS: 71 10:18:20 -218.787387 0.2287 BFGS: 72 10:18:20 -218.788255 0.2264 BFGS: 73 10:18:20 -218.788611 0.1669 BFGS: 74 10:18:20 -218.788811 0.1041 BFGS: 75 10:18:20 -218.788905 0.0665 BFGS: 76 10:18:20 -218.788949 0.0414 BFGS: 77 10:18:20 -218.788971 0.0274 BFGS: 78 10:18:20 -218.788992 0.0248 BFGS: 79 10:18:20 -218.789009 0.0142 BFGS: 80 10:18:20 -218.789015 0.0043 BFGS: 81 10:18:20 -218.789016 0.0011 BFGS: 82 10:18:20 -218.789016 0.0004 BFGS: 83 10:18:20 -218.789016 0.0001 BFGS: 84 10:18:20 -218.789016 0.0000 BFGS: 85 10:18:20 -218.789016 0.0000 BFGS: 86 10:18:20 -218.789016 0.0000 BFGS: 87 10:18:20 -218.789016 0.0000 BFGS: 88 10:18:20 -218.789016 0.0000 BFGS: 89 10:18:20 -218.789016 0.0000 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