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 15:53:42 895.754454 362.502519 BFGS: 1 15:53:42 842.307651 350.187821 BFGS: 2 15:53:42 790.678543 338.264435 BFGS: 3 15:53:42 740.809387 326.719732 BFGS: 4 15:53:43 692.644300 315.541508 BFGS: 5 15:53:43 646.129201 304.717967 BFGS: 6 15:53:43 601.211746 294.237710 BFGS: 7 15:53:44 557.829241 284.210597 BFGS: 8 15:53:44 515.938715 274.382489 BFGS: 9 15:53:44 475.498928 264.865722 BFGS: 10 15:53:44 436.463930 255.650339 BFGS: 11 15:53:45 398.789239 246.726715 BFGS: 12 15:53:45 362.431793 238.085541 BFGS: 13 15:53:45 327.349904 229.717820 BFGS: 14 15:53:45 293.503210 221.614849 BFGS: 15 15:53:46 260.852633 213.768213 BFGS: 16 15:53:46 229.360337 206.169774 BFGS: 17 15:53:46 198.989685 198.811661 BFGS: 18 15:53:46 169.705203 191.686263 BFGS: 19 15:53:46 141.472539 184.786215 BFGS: 20 15:53:47 114.258427 178.104397 BFGS: 21 15:53:47 88.030653 171.633918 BFGS: 22 15:53:47 62.758019 165.368113 BFGS: 23 15:53:47 38.410308 159.300536 BFGS: 24 15:53:47 14.958259 153.424948 BFGS: 25 15:53:47 -7.626473 147.735313 BFGS: 26 15:53:47 -29.371341 142.225792 BFGS: 27 15:53:47 -50.302934 136.890734 BFGS: 28 15:53:47 -70.447010 131.724670 BFGS: 29 15:53:47 -89.828902 126.795402 BFGS: 30 15:53:48 -108.482903 121.950626 BFGS: 31 15:53:48 -126.421772 117.259491 BFGS: 32 15:53:48 -143.668193 112.717201 BFGS: 33 15:53:48 -160.244142 108.319110 BFGS: 34 15:53:48 -176.170911 104.060726 BFGS: 35 15:53:48 -191.478855 100.013771 BFGS: 36 15:53:48 -206.179839 96.020860 BFGS: 37 15:53:49 -220.291467 92.155031 BFGS: 38 15:53:49 -233.832505 88.412336 BFGS: 39 15:53:49 -246.821134 84.788955 BFGS: 40 15:53:49 -259.274972 81.281185 BFGS: 41 15:53:49 -271.212167 77.892829 BFGS: 42 15:53:50 -282.648209 74.605551 BFGS: 43 15:53:50 -293.599092 71.423474 BFGS: 44 15:53:50 -304.080349 68.343345 BFGS: 45 15:53:50 -314.107035 65.362015 BFGS: 46 15:53:50 -323.693740 62.476430 BFGS: 47 15:53:50 -332.854603 59.683637 BFGS: 48 15:53:51 -341.603328 56.980773 BFGS: 49 15:53:51 -349.953193 54.365066 BFGS: 50 15:53:51 -357.917204 51.871147 BFGS: 51 15:53:51 -365.513130 49.421293 BFGS: 52 15:53:52 -372.747560 47.050796 BFGS: 53 15:53:52 -379.632214 44.757215 BFGS: 54 15:53:52 -386.178452 42.538186 BFGS: 55 15:53:52 -392.397283 40.391418 BFGS: 56 15:53:52 -398.299379 38.314691 BFGS: 57 15:53:53 -403.895085 36.305853 BFGS: 58 15:53:53 -409.194425 34.362822 BFGS: 59 15:53:53 -414.207120 32.483578 BFGS: 60 15:53:53 -418.942590 30.666164 BFGS: 61 15:53:53 -423.409966 28.908685 BFGS: 62 15:53:54 -427.618101 27.209304 BFGS: 63 15:53:54 -431.575573 25.566239 BFGS: 64 15:53:54 -435.290702 23.977765 BFGS: 65 15:53:54 -438.771549 22.442210 BFGS: 66 15:53:54 -442.025929 20.957953 BFGS: 67 15:53:54 -445.061421 19.523424 BFGS: 68 15:53:54 -447.892310 18.208795 BFGS: 69 15:53:55 -450.522516 16.868290 BFGS: 70 15:53:55 -452.955063 15.573096 BFGS: 71 15:53:55 -455.196641 14.321827 BFGS: 72 15:53:55 -457.254424 13.158039 BFGS: 73 15:53:55 -459.140023 11.990061 BFGS: 74 15:53:55 -460.853443 10.862104 BFGS: 75 15:53:55 -462.400594 9.772943 BFGS: 76 15:53:55 -463.787206 8.721390 BFGS: 77 15:53:56 -465.018834 7.706295 BFGS: 78 15:53:56 -466.100862 6.726540 BFGS: 79 15:53:56 -467.038509 5.781043 BFGS: 80 15:53:56 -467.836835 4.868754 BFGS: 81 15:53:56 -468.500744 3.988656 BFGS: 82 15:53:57 -469.034992 3.139762 BFGS: 83 15:53:57 -469.444185 2.321115 BFGS: 84 15:53:57 -469.732792 1.531788 BFGS: 85 15:53:57 -469.905143 0.770879 BFGS: 86 15:53:58 -469.965434 0.037518 BFGS: 87 15:53:58 -469.965580 0.000725 BFGS: 88 15:53:58 -469.965580 0.000001 BFGS: 89 15:53:58 -469.965580 0.000000 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