element(s): ['Nb', 'Ni'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4857'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Nb', 'Ni'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[7.4857, 0, 0], [0, 7.4857, 0], [0, 0, 7.4857]] ========================================= Step Time Energy fmax BFGS: 0 14:54:53 895.754454 362.5025 BFGS: 1 14:54:53 842.307651 350.1878 BFGS: 2 14:54:53 790.678543 338.2644 BFGS: 3 14:54:53 740.809387 326.7197 BFGS: 4 14:54:53 692.644300 315.5415 BFGS: 5 14:54:53 646.129201 304.7180 BFGS: 6 14:54:53 601.211746 294.2377 BFGS: 7 14:54:54 557.829241 284.2106 BFGS: 8 14:54:54 515.938715 274.3825 BFGS: 9 14:54:54 475.498928 264.8657 BFGS: 10 14:54:54 436.463930 255.6503 BFGS: 11 14:54:54 398.789239 246.7267 BFGS: 12 14:54:54 362.431793 238.0855 BFGS: 13 14:54:54 327.349904 229.7178 BFGS: 14 14:54:54 293.503210 221.6148 BFGS: 15 14:54:54 260.852633 213.7682 BFGS: 16 14:54:54 229.360337 206.1698 BFGS: 17 14:54:54 198.989685 198.8117 BFGS: 18 14:54:54 169.705203 191.6863 BFGS: 19 14:54:54 141.472539 184.7862 BFGS: 20 14:54:54 114.258427 178.1044 BFGS: 21 14:54:54 88.030653 171.6339 BFGS: 22 14:54:54 62.758019 165.3681 BFGS: 23 14:54:54 38.410308 159.3005 BFGS: 24 14:54:54 14.958259 153.4249 BFGS: 25 14:54:54 -7.626473 147.7353 BFGS: 26 14:54:54 -29.371341 142.2258 BFGS: 27 14:54:54 -50.302934 136.8907 BFGS: 28 14:54:54 -70.447010 131.7247 BFGS: 29 14:54:54 -89.828902 126.7954 BFGS: 30 14:54:55 -108.482903 121.9506 BFGS: 31 14:54:55 -126.421772 117.2595 BFGS: 32 14:54:55 -143.668193 112.7172 BFGS: 33 14:54:55 -160.244142 108.3191 BFGS: 34 14:54:55 -176.170911 104.0607 BFGS: 35 14:54:55 -191.478855 100.0138 BFGS: 36 14:54:55 -206.179839 96.0209 BFGS: 37 14:54:55 -220.291467 92.1550 BFGS: 38 14:54:55 -233.832505 88.4123 BFGS: 39 14:54:55 -246.821134 84.7890 BFGS: 40 14:54:55 -259.274972 81.2812 BFGS: 41 14:54:55 -271.212167 77.8928 BFGS: 42 14:54:55 -282.648209 74.6056 BFGS: 43 14:54:55 -293.599092 71.4235 BFGS: 44 14:54:55 -304.080349 68.3433 BFGS: 45 14:54:55 -314.107035 65.3620 BFGS: 46 14:54:55 -323.693740 62.4764 BFGS: 47 14:54:55 -332.854603 59.6836 BFGS: 48 14:54:55 -341.603328 56.9808 BFGS: 49 14:54:55 -349.953193 54.3651 BFGS: 50 14:54:55 -357.917204 51.8711 BFGS: 51 14:54:55 -365.513130 49.4213 BFGS: 52 14:54:55 -372.747560 47.0508 BFGS: 53 14:54:55 -379.632214 44.7572 BFGS: 54 14:54:55 -386.178452 42.5382 BFGS: 55 14:54:55 -392.397283 40.3914 BFGS: 56 14:54:55 -398.299379 38.3147 BFGS: 57 14:54:56 -403.895085 36.3059 BFGS: 58 14:54:56 -409.194425 34.3628 BFGS: 59 14:54:56 -414.207120 32.4836 BFGS: 60 14:54:56 -418.942590 30.6662 BFGS: 61 14:54:56 -423.409966 28.9087 BFGS: 62 14:54:56 -427.618101 27.2093 BFGS: 63 14:54:56 -431.575573 25.5662 BFGS: 64 14:54:56 -435.290702 23.9778 BFGS: 65 14:54:56 -438.771549 22.4422 BFGS: 66 14:54:56 -442.025929 20.9580 BFGS: 67 14:54:56 -445.061421 19.5234 BFGS: 68 14:54:56 -447.892310 18.2088 BFGS: 69 14:54:56 -450.522516 16.8683 BFGS: 70 14:54:56 -452.955063 15.5731 BFGS: 71 14:54:56 -455.196641 14.3218 BFGS: 72 14:54:56 -457.254424 13.1580 BFGS: 73 14:54:56 -459.140023 11.9901 BFGS: 74 14:54:56 -460.853443 10.8621 BFGS: 75 14:54:56 -462.400594 9.7729 BFGS: 76 14:54:56 -463.787206 8.7214 BFGS: 77 14:54:56 -465.018834 7.7063 BFGS: 78 14:54:56 -466.100862 6.7265 BFGS: 79 14:54:56 -467.038509 5.7810 BFGS: 80 14:54:56 -467.836835 4.8688 BFGS: 81 14:54:56 -468.500744 3.9887 BFGS: 82 14:54:56 -469.034992 3.1398 BFGS: 83 14:54:56 -469.444185 2.3211 BFGS: 84 14:54:56 -469.732792 1.5318 BFGS: 85 14:54:57 -469.905143 0.7709 BFGS: 86 14:54:57 -469.965434 0.0375 BFGS: 87 14:54:57 -469.965580 0.0007 BFGS: 88 14:54:57 -469.965580 0.0000 BFGS: 89 14:54:57 -469.965580 0.0000 Minimization converged after 89 steps. Maximum force component: 7.8343071541339e-30 eV/Angstrom Maximum stress component: 5.387926260162518e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.96088864e-33 0.00000000e+00 5.00000000e-01] [1.17406285e-32 5.00000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[8.827701481164578, 7.022704139136554e-32, -1.3198536104213574e-33], [-4.46634779412326e-33, 8.827701481164578, 1.0628467365253468e-17], [-7.72186513496881e-33, 1.0628467365253488e-17, 8.827701481164578]]) forces = [[ 7.25398811e-32 8.34208632e-31 1.48706756e-30] [ 1.50520253e-30 2.40288356e-30 1.74095715e-30] [-1.74095715e-30 7.25398811e-31 4.35239286e-31] [ 2.13992649e-30 4.86017203e-30 -1.43719639e-30] [-5.80319048e-30 -7.83430715e-30 -1.74095715e-30] [-7.70736236e-31 3.26429465e-31 2.44822099e-31] [-7.25398811e-32 -4.67882233e-30 1.99484673e-30] [ 2.90159524e-31 5.80319048e-31 8.70478573e-31] [-7.79803721e-31 3.26429465e-30 -4.60628245e-30] [-1.77722709e-30 -6.79494667e-31 -6.70993900e-31] [-3.75393884e-30 1.74095715e-30 2.03111667e-30] [-1.48706756e-30 7.25398811e-32 6.52858930e-31] [ 4.71509227e-31 6.70993900e-31 1.45079762e-31] [ 4.64255239e-30 -4.64255239e-30 -6.81874882e-30] [-2.90159524e-31 -1.70468720e-30 1.18330681e-30] [-6.52858930e-31 1.10623319e-30 1.52333750e-30] [-1.45079762e-31 2.90159524e-31 3.49349266e-49] [-3.62699405e-32 -1.08809822e-31 -1.08809822e-31] [-2.35296743e-64 3.08294494e-31 9.06748513e-32] [ 7.25398811e-32 2.72024554e-32 -9.06748513e-32] [-3.35496950e-31 8.16073662e-32 -1.81349703e-32] [ 7.25398811e-32 1.81349703e-31 1.81349703e-32] [-5.44049108e-32 1.26944792e-31 -1.63214732e-31] [-5.44049108e-32 -1.81349703e-31 3.17361980e-32]] stress = [-5.38792626e-13 -5.38792626e-13 -5.38792626e-13 -2.92861516e-30 -2.63617315e-35 8.95078480e-52] energy per atom = -19.581899178016233 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0