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_001 ==== 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 14:06:04 -4.212871 4.170804 BFGS: 1 14:06:05 -4.426542 4.024429 BFGS: 2 14:06:05 -4.633072 3.882284 BFGS: 3 14:06:06 -4.832654 3.744256 BFGS: 4 14:06:06 -5.025478 3.610234 BFGS: 5 14:06:06 -5.211726 3.480108 BFGS: 6 14:06:07 -5.391577 3.353774 BFGS: 7 14:06:07 -5.565205 3.231127 BFGS: 8 14:06:07 -5.732779 3.112070 BFGS: 9 14:06:08 -5.894465 2.996502 BFGS: 10 14:06:08 -6.050422 2.884331 BFGS: 11 14:06:08 -6.200807 2.775463 BFGS: 12 14:06:08 -6.345773 2.669808 BFGS: 13 14:06:08 -6.485467 2.567278 BFGS: 14 14:06:09 -6.620034 2.467788 BFGS: 15 14:06:09 -6.749616 2.371256 BFGS: 16 14:06:09 -6.874348 2.277599 BFGS: 17 14:06:10 -6.994365 2.186739 BFGS: 18 14:06:10 -7.109797 2.098598 BFGS: 19 14:06:10 -7.220771 2.013103 BFGS: 20 14:06:10 -7.327409 1.930181 BFGS: 21 14:06:10 -7.429834 1.849759 BFGS: 22 14:06:10 -7.528161 1.771769 BFGS: 23 14:06:11 -7.622506 1.696143 BFGS: 24 14:06:11 -7.712980 1.622815 BFGS: 25 14:06:11 -7.799690 1.551721 BFGS: 26 14:06:11 -7.882743 1.482799 BFGS: 27 14:06:12 -7.962242 1.415987 BFGS: 28 14:06:12 -8.038287 1.351226 BFGS: 29 14:06:12 -8.110976 1.288458 BFGS: 30 14:06:12 -8.180403 1.227626 BFGS: 31 14:06:13 -8.246661 1.168675 BFGS: 32 14:06:13 -8.309840 1.111550 BFGS: 33 14:06:13 -8.370029 1.056200 BFGS: 34 14:06:13 -8.427311 1.002572 BFGS: 35 14:06:13 -8.481771 0.950617 BFGS: 36 14:06:14 -8.533489 0.900286 BFGS: 37 14:06:14 -8.582544 0.851531 BFGS: 38 14:06:14 -8.629012 0.804305 BFGS: 39 14:06:15 -8.672968 0.758563 BFGS: 40 14:06:15 -8.714483 0.714261 BFGS: 41 14:06:15 -8.753629 0.671354 BFGS: 42 14:06:15 -8.790472 0.629801 BFGS: 43 14:06:16 -8.825080 0.589561 BFGS: 44 14:06:16 -8.857518 0.550594 BFGS: 45 14:06:16 -8.887846 0.512859 BFGS: 46 14:06:16 -8.916127 0.476320 BFGS: 47 14:06:16 -8.942419 0.440938 BFGS: 48 14:06:16 -8.966780 0.406677 BFGS: 49 14:06:17 -8.989264 0.373503 BFGS: 50 14:06:17 -9.009927 0.341380 BFGS: 51 14:06:17 -9.028820 0.310276 BFGS: 52 14:06:17 -9.046077 0.285895 BFGS: 53 14:06:17 -9.061889 0.256143 BFGS: 54 14:06:17 -9.076051 0.227423 BFGS: 55 14:06:17 -9.088611 0.199631 BFGS: 56 14:06:17 -9.099615 0.172736 BFGS: 57 14:06:17 -9.109109 0.146711 BFGS: 58 14:06:17 -9.117138 0.121526 BFGS: 59 14:06:17 -9.123745 0.097155 BFGS: 60 14:06:17 -9.128971 0.073573 BFGS: 61 14:06:17 -9.132858 0.050760 BFGS: 62 14:06:17 -9.135448 0.044073 BFGS: 63 14:06:18 -9.136788 0.037749 BFGS: 64 14:06:18 -9.137037 0.036313 BFGS: 65 14:06:18 -9.137090 0.036352 BFGS: 66 14:06:18 -9.137513 0.033472 BFGS: 67 14:06:18 -9.137959 0.026561 BFGS: 68 14:06:18 -9.138401 0.014810 BFGS: 69 14:06:18 -9.138548 0.008953 BFGS: 70 14:06:18 -9.138583 0.009600 BFGS: 71 14:06:18 -9.138608 0.010024 BFGS: 72 14:06:18 -9.138662 0.009838 BFGS: 73 14:06:18 -9.138736 0.007856 BFGS: 74 14:06:18 -9.138797 0.004205 BFGS: 75 14:06:18 -9.138817 0.001827 BFGS: 76 14:06:18 -9.138819 0.001562 BFGS: 77 14:06:19 -9.138819 0.001458 BFGS: 78 14:06:19 -9.138819 0.001414 BFGS: 79 14:06:19 -9.138819 0.001411 BFGS: 80 14:06:19 -9.138820 0.001317 BFGS: 81 14:06:19 -9.138822 0.001001 BFGS: 82 14:06:19 -9.138823 0.000480 BFGS: 83 14:06:19 -9.138824 0.000215 BFGS: 84 14:06:19 -9.138824 0.000072 BFGS: 85 14:06:19 -9.138824 0.000007 BFGS: 86 14:06:19 -9.138824 0.000000 BFGS: 87 14:06:19 -9.138824 0.000000 BFGS: 88 14:06:19 -9.138824 0.000000 Minimization converged after 88 steps. Maximum force component: 1.6863548152833667e-10 eV/Angstrom Maximum stress component: 2.847257566320022e-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 4.58443058e-32 0.00000000e+00] [1.32445430e-01 8.39839255e-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 7.01189856e-32 5.00000000e-01] [6.32445430e-01 1.16270645e-33 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 3.04774438e-34] [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, 17.74802315827393, 4.820752635540854]) forces = [[-1.68635482e-10 -1.36725797e-32 5.57065911e-32] [ 1.68635482e-10 -6.83628985e-32 2.97101819e-32] [ 1.68635482e-10 1.36725797e-31 -1.48550910e-32] [-1.68635482e-10 -2.73451594e-32 3.71377274e-32] [-1.68635482e-10 -1.09380638e-31 1.48550910e-32] [ 1.68635482e-10 5.46903188e-32 -4.45652729e-32] [ 1.68635482e-10 1.36725797e-32 -2.78532956e-32] [-1.68635482e-10 6.83628985e-32 -2.97101819e-32] [-1.68635482e-10 0.00000000e+00 -2.97101819e-32] [ 1.68635482e-10 8.20354782e-32 7.42754548e-33] [ 1.68635482e-10 -2.73451594e-32 -3.71377274e-32] [-1.68635482e-10 -1.64070956e-31 -4.45652729e-32] [-1.68635482e-10 1.64070956e-31 4.45652729e-32] [ 1.68635482e-10 0.00000000e+00 4.45652729e-32] [ 1.68635482e-10 -1.09380638e-31 2.22826365e-32] [-1.68635482e-10 -8.20354782e-32 -9.28443186e-33]] stress = [-1.03962194e-12 -2.84725757e-12 1.73113074e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.5711765137447772 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0