element(s): ['Al', 'Cu', 'Mg'] AFLOW prototype label: A2BC_oC16_63_f_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0427', '2.2984639', '1.7477923', '0.78050942', '0.065466445', '0.64328722', '0.944597'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Cu', 'Mg'] representative atom coordinates = [[0. 0.64328722 0.944597 ] [0. 0.78050942 0.25 ] [0. 0.06546644 0.25 ]] spacegroup = 63 cell = [[4.0427, 0, 0], [0, 9.292, 0], [0, 0, 7.0658]] ========================================= Step Time Energy fmax BFGS: 0 16:01:24 -125.128194 7.567559 BFGS: 1 16:01:24 -126.291928 7.612878 BFGS: 2 16:01:25 -127.367424 7.644572 BFGS: 3 16:01:25 -128.403673 7.684197 BFGS: 4 16:01:25 -129.423445 7.706368 BFGS: 5 16:01:25 -130.433698 7.719666 BFGS: 6 16:01:25 -131.439123 7.720173 BFGS: 7 16:01:25 -132.441204 7.703927 BFGS: 8 16:01:25 -133.439982 7.683475 BFGS: 9 16:01:25 -134.432176 7.622195 BFGS: 10 16:01:25 -135.415433 7.536062 BFGS: 11 16:01:25 -136.382929 7.408884 BFGS: 12 16:01:25 -137.329298 7.249608 BFGS: 13 16:01:25 -138.246094 7.042182 BFGS: 14 16:01:25 -139.126846 6.790617 BFGS: 15 16:01:25 -139.963483 6.498002 BFGS: 16 16:01:25 -140.750416 6.164405 BFGS: 17 16:01:25 -141.482018 5.797915 BFGS: 18 16:01:25 -142.155673 5.406634 BFGS: 19 16:01:25 -142.770662 4.999652 BFGS: 20 16:01:25 -143.327865 4.586025 BFGS: 21 16:01:25 -143.829564 4.174956 BFGS: 22 16:01:25 -144.280246 3.770299 BFGS: 23 16:01:26 -144.683649 3.380256 BFGS: 24 16:01:26 -145.046447 3.017995 BFGS: 25 16:01:26 -145.373939 2.664740 BFGS: 26 16:01:26 -145.674229 2.335221 BFGS: 27 16:01:26 -145.954932 2.072738 BFGS: 28 16:01:26 -146.222787 1.916951 BFGS: 29 16:01:26 -146.483099 2.063824 BFGS: 30 16:01:26 -146.739252 2.550762 BFGS: 31 16:01:26 -146.994199 3.005475 BFGS: 32 16:01:26 -147.249718 3.431868 BFGS: 33 16:01:26 -147.506450 3.827912 BFGS: 34 16:01:26 -147.764597 4.194507 BFGS: 35 16:01:26 -148.024315 4.529806 BFGS: 36 16:01:26 -148.284352 4.836619 BFGS: 37 16:01:26 -148.544349 5.110244 BFGS: 38 16:01:26 -148.803249 5.355662 BFGS: 39 16:01:26 -149.060638 5.570836 BFGS: 40 16:01:26 -149.315262 5.760251 BFGS: 41 16:01:26 -149.565815 5.909460 BFGS: 42 16:01:27 -149.811824 6.024312 BFGS: 43 16:01:27 -150.052644 6.103482 BFGS: 44 16:01:27 -150.288045 6.144211 BFGS: 45 16:01:27 -150.517729 6.145758 BFGS: 46 16:01:27 -150.742441 6.104286 BFGS: 47 16:01:27 -150.962235 6.023024 BFGS: 48 16:01:27 -151.178962 5.884868 BFGS: 49 16:01:27 -151.393210 5.704626 BFGS: 50 16:01:28 -151.607674 5.470294 BFGS: 51 16:01:28 -151.822846 5.183686 BFGS: 52 16:01:28 -152.036092 4.845720 BFGS: 53 16:01:28 -152.244053 4.472069 BFGS: 54 16:01:28 -152.449001 4.062661 BFGS: 55 16:01:28 -152.651943 3.699874 BFGS: 56 16:01:28 -152.852485 3.670243 BFGS: 57 16:01:28 -153.050459 3.567459 BFGS: 58 16:01:29 -153.243046 3.403467 BFGS: 59 16:01:29 -153.428072 3.194665 BFGS: 60 16:01:29 -153.601842 2.932732 BFGS: 61 16:01:29 -153.763498 2.628695 BFGS: 62 16:01:29 -153.892576 2.316721 BFGS: 63 16:01:29 -153.994746 2.033163 BFGS: 64 16:01:29 -154.076964 1.750494 BFGS: 65 16:01:29 -154.147264 1.514402 BFGS: 66 16:01:29 -154.209698 1.435221 BFGS: 67 16:01:29 -154.268812 1.670178 BFGS: 68 16:01:29 -154.326422 1.872203 BFGS: 69 16:01:30 -154.384517 2.048545 BFGS: 70 16:01:30 -154.443641 2.201108 BFGS: 71 16:01:30 -154.504391 2.334772 BFGS: 72 16:01:30 -154.567108 2.454384 BFGS: 73 16:01:30 -154.631658 2.564594 BFGS: 74 16:01:30 -154.698442 2.653430 BFGS: 75 16:01:30 -154.766125 2.734865 BFGS: 76 16:01:30 -154.835230 2.802057 BFGS: 77 16:01:30 -154.905584 2.856805 BFGS: 78 16:01:30 -154.977096 2.895237 BFGS: 79 16:01:30 -155.049576 2.927099 BFGS: 80 16:01:30 -155.122723 2.947399 BFGS: 81 16:01:30 -155.196583 2.954408 BFGS: 82 16:01:30 -155.270914 2.948489 BFGS: 83 16:01:30 -155.345596 2.929474 BFGS: 84 16:01:30 -155.420413 2.896729 BFGS: 85 16:01:30 -155.495206 2.849219 BFGS: 86 16:01:30 -155.570470 2.792412 BFGS: 87 16:01:30 -155.644454 2.722999 BFGS: 88 16:01:30 -155.718054 2.627707 BFGS: 89 16:01:30 -155.790615 2.512488 BFGS: 90 16:01:30 -155.862015 2.370312 BFGS: 91 16:01:30 -155.931716 2.200856 BFGS: 92 16:01:31 -155.999415 1.993573 BFGS: 93 16:01:31 -156.064416 1.744820 BFGS: 94 16:01:31 -156.126361 1.420290 BFGS: 95 16:01:31 -156.181719 1.206261 BFGS: 96 16:01:31 -156.225223 1.062927 BFGS: 97 16:01:31 -156.252085 0.826462 BFGS: 98 16:01:31 -156.279793 0.462537 BFGS: 99 16:01:31 -156.293625 0.227859 BFGS: 100 16:01:32 -156.298687 0.231953 BFGS: 101 16:01:32 -156.299471 0.142399 BFGS: 102 16:01:32 -156.300412 0.129127 BFGS: 103 16:01:32 -156.302058 0.141808 BFGS: 104 16:01:32 -156.303353 0.117797 BFGS: 105 16:01:32 -156.304469 0.090331 BFGS: 106 16:01:32 -156.305613 0.107087 BFGS: 107 16:01:32 -156.308760 0.194141 BFGS: 108 16:01:33 -156.323685 0.780031 BFGS: 109 16:01:33 -156.338472 1.413579 BFGS: 110 16:01:33 -156.353707 2.099417 BFGS: 111 16:01:33 -156.369359 2.824393 BFGS: 112 16:01:33 -156.421681 3.557553 BFGS: 113 16:01:33 -156.499991 4.286060 BFGS: 114 16:01:33 -156.607195 4.988815 BFGS: 115 16:01:33 -156.736148 5.685880 BFGS: 116 16:01:33 -156.889130 6.347925 BFGS: 117 16:01:33 -157.053409 6.983520 BFGS: 118 16:01:33 -157.230002 7.531576 BFGS: 119 16:01:33 -157.413199 8.089222 BFGS: 120 16:01:33 -157.609486 8.521155 BFGS: 121 16:01:33 -157.807631 9.031638 BFGS: 122 16:01:33 -158.024487 9.300016 BFGS: 123 16:01:33 -158.236262 9.702110 BFGS: 124 16:01:33 -158.469324 9.811370 BFGS: 125 16:01:33 -158.705746 9.921279 BFGS: 126 16:01:33 -158.966585 9.737121 BFGS: 127 16:01:33 -159.236825 9.474822 BFGS: 128 16:01:33 -159.548692 8.826136 BFGS: 129 16:01:33 -159.869780 8.194028 BFGS: 130 16:01:33 -160.266393 7.139305 BFGS: 131 16:01:33 -160.649366 6.416037 BFGS: 132 16:01:33 -161.100178 5.549444 BFGS: 133 16:01:33 -161.477706 5.067138 BFGS: 134 16:01:33 -161.870004 4.557406 BFGS: 135 16:01:33 -162.171564 4.197799 BFGS: 136 16:01:33 -162.457623 3.766367 BFGS: 137 16:01:33 -162.691856 3.344349 BFGS: 138 16:01:34 -162.898296 2.853954 BFGS: 139 16:01:34 -163.062914 2.345758 BFGS: 140 16:01:34 -163.194917 1.770277 BFGS: 141 16:01:34 -163.283952 1.198871 BFGS: 142 16:01:34 -163.337204 0.514389 BFGS: 143 16:01:34 -163.347079 0.069404 BFGS: 144 16:01:34 -163.347077 0.070482 BFGS: 145 16:01:34 -163.347843 0.007928 BFGS: 146 16:01:34 -163.347846 0.006202 BFGS: 147 16:01:35 -163.347848 0.002080 BFGS: 148 16:01:35 -163.347848 0.000892 BFGS: 149 16:01:35 -163.347848 0.000114 BFGS: 150 16:01:35 -163.347848 0.000007 BFGS: 151 16:01:35 -163.347848 0.000001 BFGS: 152 16:01:35 -163.347848 0.000000 BFGS: 153 16:01:35 -163.347848 0.000000 BFGS: 154 16:01:35 -163.347848 0.000000 BFGS: 155 16:01:35 -163.347848 0.000000 Minimization converged after 155 steps. Maximum force component: 5.7809114053415946e-09 eV/Angstrom Maximum stress component: 5.4473463353519826e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[0.00000000e+00 7.66235778e-01 9.25302979e-01] [0.00000000e+00 2.33764222e-01 4.25302979e-01] [0.00000000e+00 7.66235778e-01 5.74697021e-01] [2.56484522e-34 2.33764222e-01 7.46970210e-02] [5.00000000e-01 2.66235778e-01 9.25302979e-01] [5.00000000e-01 7.33764222e-01 4.25302979e-01] [5.00000000e-01 2.66235778e-01 5.74697021e-01] [5.00000000e-01 7.33764222e-01 7.46970210e-02] [1.61779814e-36 5.68607212e-01 2.50000000e-01] [0.00000000e+00 4.31392788e-01 7.50000000e-01] [5.00000000e-01 6.86072116e-02 2.50000000e-01] [5.00000000e-01 9.31392788e-01 7.50000000e-01] [0.00000000e+00 9.17447191e-01 2.50000000e-01] [0.00000000e+00 8.25528091e-02 7.50000000e-01] [5.00000000e-01 4.17447191e-01 2.50000000e-01] [5.00000000e-01 5.82552809e-01 7.50000000e-01]] cellpar = Cell([[4.238251632783708, -4.6338399889252157e-38, 0.0], [-7.559725864529982e-36, 6.735401348028194, 0.0], [0.0, 0.0, 6.590998779557525]]) forces = [[ 2.98290169e-45 -2.65764135e-09 9.07299954e-10] [-2.98290169e-45 2.65764135e-09 9.07299954e-10] [ 2.98290169e-45 -2.65764135e-09 -9.07299954e-10] [-2.98290169e-45 2.65764135e-09 -9.07299954e-10] [ 2.98290169e-45 -2.65764135e-09 9.07299954e-10] [-2.98290169e-45 2.65764135e-09 9.07299954e-10] [ 2.98290169e-45 -2.65764135e-09 -9.07299954e-10] [-2.98290169e-45 2.65764135e-09 -9.07299954e-10] [ 6.48841891e-45 -5.78091141e-09 0.00000000e+00] [-6.48841891e-45 5.78091141e-09 0.00000000e+00] [ 6.48841891e-45 -5.78091141e-09 0.00000000e+00] [-6.48841891e-45 5.78091141e-09 -6.49922658e-31] [ 2.55388035e-46 -2.27540118e-10 0.00000000e+00] [-2.55388035e-46 2.27540118e-10 0.00000000e+00] [ 2.55388035e-46 -2.27540118e-10 0.00000000e+00] [-2.55388035e-46 2.27540118e-10 -6.49922658e-31]] stress = [ 1.48343747e-11 2.56756052e-11 -5.44734634e-11 0.00000000e+00 0.00000000e+00 -5.61308787e-47] energy per atom = -10.209240521665784 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0