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 16:17:00 895.754454 362.502519 BFGS: 1 16:17:00 842.307651 350.187821 BFGS: 2 16:17:01 790.678543 338.264435 BFGS: 3 16:17:01 740.809387 326.719732 BFGS: 4 16:17:01 692.644300 315.541508 BFGS: 5 16:17:01 646.129201 304.717967 BFGS: 6 16:17:01 601.211746 294.237710 BFGS: 7 16:17:02 557.829241 284.210597 BFGS: 8 16:17:02 515.938715 274.382489 BFGS: 9 16:17:02 475.498928 264.865722 BFGS: 10 16:17:02 436.463930 255.650339 BFGS: 11 16:17:02 398.789239 246.726715 BFGS: 12 16:17:02 362.431793 238.085541 BFGS: 13 16:17:02 327.349904 229.717820 BFGS: 14 16:17:02 293.503210 221.614849 BFGS: 15 16:17:02 260.852633 213.768213 BFGS: 16 16:17:02 229.360337 206.169774 BFGS: 17 16:17:02 198.989685 198.811661 BFGS: 18 16:17:02 169.705203 191.686263 BFGS: 19 16:17:02 141.472539 184.786215 BFGS: 20 16:17:02 114.258427 178.104397 BFGS: 21 16:17:02 88.030653 171.633918 BFGS: 22 16:17:03 62.758019 165.368113 BFGS: 23 16:17:03 38.410308 159.300536 BFGS: 24 16:17:03 14.958259 153.424948 BFGS: 25 16:17:03 -7.626473 147.735313 BFGS: 26 16:17:03 -29.371341 142.225792 BFGS: 27 16:17:03 -50.302934 136.890734 BFGS: 28 16:17:03 -70.447010 131.724670 BFGS: 29 16:17:03 -89.828902 126.795402 BFGS: 30 16:17:03 -108.482903 121.950626 BFGS: 31 16:17:03 -126.421772 117.259491 BFGS: 32 16:17:03 -143.668193 112.717201 BFGS: 33 16:17:03 -160.244142 108.319110 BFGS: 34 16:17:03 -176.170911 104.060726 BFGS: 35 16:17:03 -191.478855 100.013771 BFGS: 36 16:17:03 -206.179839 96.020860 BFGS: 37 16:17:03 -220.291467 92.155031 BFGS: 38 16:17:03 -233.832505 88.412336 BFGS: 39 16:17:03 -246.821134 84.788955 BFGS: 40 16:17:03 -259.274972 81.281185 BFGS: 41 16:17:03 -271.212167 77.892829 BFGS: 42 16:17:03 -282.648209 74.605551 BFGS: 43 16:17:03 -293.599092 71.423474 BFGS: 44 16:17:03 -304.080349 68.343345 BFGS: 45 16:17:03 -314.107035 65.362015 BFGS: 46 16:17:04 -323.693740 62.476430 BFGS: 47 16:17:04 -332.854603 59.683637 BFGS: 48 16:17:04 -341.603328 56.980773 BFGS: 49 16:17:04 -349.953193 54.365066 BFGS: 50 16:17:04 -357.917204 51.871147 BFGS: 51 16:17:04 -365.513130 49.421293 BFGS: 52 16:17:04 -372.747560 47.050796 BFGS: 53 16:17:04 -379.632214 44.757215 BFGS: 54 16:17:04 -386.178452 42.538186 BFGS: 55 16:17:04 -392.397283 40.391418 BFGS: 56 16:17:04 -398.299379 38.314691 BFGS: 57 16:17:04 -403.895085 36.305853 BFGS: 58 16:17:04 -409.194425 34.362822 BFGS: 59 16:17:04 -414.207120 32.483578 BFGS: 60 16:17:04 -418.942590 30.666164 BFGS: 61 16:17:04 -423.409966 28.908685 BFGS: 62 16:17:04 -427.618101 27.209304 BFGS: 63 16:17:04 -431.575573 25.566239 BFGS: 64 16:17:04 -435.290702 23.977765 BFGS: 65 16:17:04 -438.771549 22.442210 BFGS: 66 16:17:04 -442.025929 20.957953 BFGS: 67 16:17:04 -445.061421 19.523424 BFGS: 68 16:17:05 -447.892310 18.208795 BFGS: 69 16:17:05 -450.522516 16.868290 BFGS: 70 16:17:05 -452.955063 15.573096 BFGS: 71 16:17:05 -455.196641 14.321827 BFGS: 72 16:17:05 -457.254424 13.158039 BFGS: 73 16:17:05 -459.140023 11.990061 BFGS: 74 16:17:05 -460.853443 10.862104 BFGS: 75 16:17:05 -462.400594 9.772943 BFGS: 76 16:17:05 -463.787206 8.721390 BFGS: 77 16:17:05 -465.018834 7.706295 BFGS: 78 16:17:05 -466.100862 6.726540 BFGS: 79 16:17:05 -467.038509 5.781043 BFGS: 80 16:17:05 -467.836835 4.868754 BFGS: 81 16:17:05 -468.500744 3.988656 BFGS: 82 16:17:05 -469.034992 3.139762 BFGS: 83 16:17:05 -469.444185 2.321115 BFGS: 84 16:17:05 -469.732792 1.531788 BFGS: 85 16:17:05 -469.905143 0.770879 BFGS: 86 16:17:05 -469.965434 0.037518 BFGS: 87 16:17:05 -469.965580 0.000725 BFGS: 88 16:17:05 -469.965580 0.000001 BFGS: 89 16:17:05 -469.965580 0.000000 Minimization converged after 89 steps. Maximum force component: 8.704785726815444e-30 eV/Angstrom Maximum stress component: 5.387379697742844e-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 3.14560716e-33] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 1.91988634e-33] [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, -2.9504256382101572e-33, 1.4107324515549448e-33], [3.9275127855383673e-32, 8.827701481164578, 1.3644147822453454e-17], [-1.6822991254010866e-33, 1.364414782245345e-17, 8.827701481164578]]) forces = [[ 1.01555833e-30 2.32127619e-30 2.90159524e-30] [ 4.06223334e-30 8.70478573e-30 -5.80319048e-31] [-3.62699405e-30 -4.35239286e-31 2.03111667e-30] [ 5.80319048e-31 7.54414763e-30 1.16602794e-47] [-4.35239286e-30 1.01555833e-30 1.30571786e-30] [ 1.59336731e-62 3.48191429e-30 -2.32127619e-30] [-2.61143572e-30 7.25398811e-30 2.90159524e-30] [ 5.80319048e-31 3.33683453e-30 -2.17619643e-30] [-2.90159524e-31 3.04667500e-30 -1.16063810e-30] [-2.61143572e-30 1.45079762e-30 -8.70478573e-31] [ 1.01555833e-30 -3.77207381e-30 1.74095715e-30] [-4.64255239e-30 -2.90159524e-31 2.90159524e-30] [ 1.93088372e-62 4.35239286e-30 2.90159524e-31] [-1.59587738e-30 -2.75651548e-30 -4.35239286e-31] [-3.19175477e-30 6.09335001e-30 4.93271191e-30] [-2.90159524e-31 3.77207381e-30 2.03111667e-30] [-4.63367389e-64 -1.08809822e-31 -1.08809822e-31] [ 9.06748513e-32 1.08809822e-31 -7.25398811e-32] [ 9.06748513e-33 1.17877307e-31 -9.06748513e-33] [ 5.44049108e-32 -1.81349703e-32 9.06748513e-33] [ 4.53374257e-32 -2.26687128e-32 7.25398811e-32] [ 8.61411088e-32 9.97423365e-32 7.25398811e-32] [-4.53374257e-32 6.34723959e-32 3.62699405e-32] [ 3.17361980e-32 1.20144178e-31 3.62699405e-32]] stress = [-5.38737970e-13 -5.38737970e-13 -5.38737970e-13 -1.42002704e-30 4.38391723e-62 -1.17706796e-61] energy per atom = -19.581899178016215 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0