element(s): ['Rb'] AFLOW prototype label: A_oF16_70_e Parameter names: ['a', 'b/a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.1117', '0.99811825', '0.23506723', '0.75205175'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Rb'] representative atom coordinates = [[0.87294825 0. 0. ]] spacegroup = 70 cell = [[17.1117, 0, 0], [0, 17.0795, 0], [0, 0, 4.0224]] ========================================= Step Time Energy fmax BFGS: 0 16:54:28 -4.212871 4.1708 BFGS: 1 16:54:28 -4.426542 4.0244 BFGS: 2 16:54:28 -4.633072 3.8823 BFGS: 3 16:54:28 -4.832654 3.7443 BFGS: 4 16:54:29 -5.025478 3.6102 BFGS: 5 16:54:29 -5.211726 3.4801 BFGS: 6 16:54:29 -5.391577 3.3538 BFGS: 7 16:54:29 -5.565205 3.2311 BFGS: 8 16:54:29 -5.732779 3.1121 BFGS: 9 16:54:29 -5.894465 2.9965 BFGS: 10 16:54:29 -6.050422 2.8843 BFGS: 11 16:54:29 -6.200807 2.7755 BFGS: 12 16:54:29 -6.345773 2.6698 BFGS: 13 16:54:29 -6.485467 2.5673 BFGS: 14 16:54:29 -6.620034 2.4678 BFGS: 15 16:54:29 -6.749616 2.3713 BFGS: 16 16:54:29 -6.874348 2.2776 BFGS: 17 16:54:29 -6.994365 2.1867 BFGS: 18 16:54:30 -7.109797 2.0986 BFGS: 19 16:54:30 -7.220771 2.0131 BFGS: 20 16:54:30 -7.327409 1.9302 BFGS: 21 16:54:30 -7.429834 1.8498 BFGS: 22 16:54:30 -7.528161 1.7718 BFGS: 23 16:54:30 -7.622506 1.6961 BFGS: 24 16:54:30 -7.712980 1.6228 BFGS: 25 16:54:30 -7.799690 1.5517 BFGS: 26 16:54:30 -7.882743 1.4828 BFGS: 27 16:54:30 -7.962242 1.4160 BFGS: 28 16:54:30 -8.038287 1.3512 BFGS: 29 16:54:30 -8.110976 1.2885 BFGS: 30 16:54:30 -8.180403 1.2276 BFGS: 31 16:54:30 -8.246661 1.1687 BFGS: 32 16:54:31 -8.309840 1.1116 BFGS: 33 16:54:31 -8.370029 1.0562 BFGS: 34 16:54:31 -8.427311 1.0026 BFGS: 35 16:54:31 -8.481771 0.9506 BFGS: 36 16:54:31 -8.533489 0.9003 BFGS: 37 16:54:31 -8.582544 0.8515 BFGS: 38 16:54:31 -8.629012 0.8043 BFGS: 39 16:54:31 -8.672968 0.7586 BFGS: 40 16:54:31 -8.714483 0.7143 BFGS: 41 16:54:31 -8.753629 0.6714 BFGS: 42 16:54:31 -8.790472 0.6298 BFGS: 43 16:54:31 -8.825080 0.5896 BFGS: 44 16:54:31 -8.857518 0.5506 BFGS: 45 16:54:31 -8.887846 0.5129 BFGS: 46 16:54:31 -8.916127 0.4763 BFGS: 47 16:54:32 -8.942419 0.4409 BFGS: 48 16:54:32 -8.966780 0.4067 BFGS: 49 16:54:32 -8.989264 0.3735 BFGS: 50 16:54:32 -9.009927 0.3414 BFGS: 51 16:54:32 -9.028820 0.3103 BFGS: 52 16:54:32 -9.046077 0.2859 BFGS: 53 16:54:32 -9.061889 0.2561 BFGS: 54 16:54:32 -9.076051 0.2274 BFGS: 55 16:54:32 -9.088611 0.1996 BFGS: 56 16:54:32 -9.099615 0.1727 BFGS: 57 16:54:32 -9.109109 0.1467 BFGS: 58 16:54:32 -9.117138 0.1215 BFGS: 59 16:54:32 -9.123745 0.0972 BFGS: 60 16:54:32 -9.128971 0.0736 BFGS: 61 16:54:33 -9.132858 0.0508 BFGS: 62 16:54:33 -9.135448 0.0441 BFGS: 63 16:54:33 -9.136788 0.0377 BFGS: 64 16:54:33 -9.137037 0.0363 BFGS: 65 16:54:33 -9.137090 0.0364 BFGS: 66 16:54:33 -9.137513 0.0335 BFGS: 67 16:54:33 -9.137959 0.0266 BFGS: 68 16:54:33 -9.138401 0.0148 BFGS: 69 16:54:33 -9.138548 0.0090 BFGS: 70 16:54:33 -9.138583 0.0096 BFGS: 71 16:54:33 -9.138608 0.0100 BFGS: 72 16:54:33 -9.138662 0.0098 BFGS: 73 16:54:33 -9.138736 0.0079 BFGS: 74 16:54:33 -9.138797 0.0042 BFGS: 75 16:54:33 -9.138817 0.0018 BFGS: 76 16:54:34 -9.138819 0.0016 BFGS: 77 16:54:34 -9.138819 0.0015 BFGS: 78 16:54:34 -9.138819 0.0014 BFGS: 79 16:54:34 -9.138819 0.0014 BFGS: 80 16:54:34 -9.138820 0.0013 BFGS: 81 16:54:34 -9.138822 0.0010 BFGS: 82 16:54:34 -9.138823 0.0005 BFGS: 83 16:54:34 -9.138824 0.0002 BFGS: 84 16:54:34 -9.138824 0.0001 BFGS: 85 16:54:34 -9.138824 0.0000 BFGS: 86 16:54:34 -9.138824 0.0000 BFGS: 87 16:54:34 -9.138824 0.0000 BFGS: 88 16:54:34 -9.138824 0.0000 Minimization converged after 88 steps. Maximum force component: 1.686364144029909e-10 eV/Angstrom Maximum stress component: 2.8472758976326535e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb'] basis = [[8.67554570e-01 2.12226922e-32 5.98437966e-33] [1.32445430e-01 3.16146171e-32 1.00000000e+00] [3.82445430e-01 2.50000000e-01 2.50000000e-01] [1.17554570e-01 2.50000000e-01 2.50000000e-01] [8.67554570e-01 5.00000000e-01 5.00000000e-01] [1.32445430e-01 5.00000000e-01 5.00000000e-01] [3.82445430e-01 7.50000000e-01 7.50000000e-01] [1.17554570e-01 7.50000000e-01 7.50000000e-01] [3.67554570e-01 0.00000000e+00 5.00000000e-01] [6.32445430e-01 0.00000000e+00 5.00000000e-01] [8.82445430e-01 2.50000000e-01 7.50000000e-01] [6.17554570e-01 2.50000000e-01 7.50000000e-01] [3.67554570e-01 5.00000000e-01 5.77866558e-33] [6.32445430e-01 5.00000000e-01 1.00000000e+00] [8.82445430e-01 7.50000000e-01 2.50000000e-01] [6.17554570e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([17.749770433599316, 17.748023158273927, 4.820752635540854]) forces = [[-1.68636414e-10 0.00000000e+00 0.00000000e+00] [ 1.68636414e-10 5.46903188e-32 1.48550910e-32] [ 1.68636414e-10 1.36725797e-31 -2.97101819e-32] [-1.68636414e-10 -5.46903188e-32 -1.48550910e-32] [-1.68636414e-10 -1.36725797e-31 -2.97101819e-32] [ 1.68636414e-10 5.46903188e-32 -3.71377274e-32] [ 1.68636414e-10 -5.46903188e-32 -3.15670683e-32] [-1.68636414e-10 -4.27268116e-34 -4.27083865e-32] [-1.68636414e-10 -6.49447536e-32 0.00000000e+00] [ 1.68636414e-10 1.70907246e-32 -7.79892276e-32] [ 1.68636414e-10 5.46903188e-32 0.00000000e+00] [-1.68636414e-10 -8.20354782e-32 -7.42754548e-32] [-1.68636414e-10 -5.46903188e-32 5.19928184e-32] [ 1.68636414e-10 -2.73451594e-32 4.45652729e-32] [ 1.68636414e-10 6.49447536e-32 4.45652729e-32] [-1.68636414e-10 9.22899130e-32 1.85688637e-32]] stress = [-1.03961959e-12 -2.84727590e-12 1.73114436e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.5711765137447771 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0