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 16:06:55 -125.128194 7.5676 BFGS: 1 16:06:55 -126.291928 7.6129 BFGS: 2 16:06:55 -127.367424 7.6446 BFGS: 3 16:06:55 -128.403673 7.6842 BFGS: 4 16:06:55 -129.423445 7.7064 BFGS: 5 16:06:55 -130.433698 7.7197 BFGS: 6 16:06:55 -131.439123 7.7202 BFGS: 7 16:06:55 -132.441204 7.7039 BFGS: 8 16:06:55 -133.439982 7.6835 BFGS: 9 16:06:55 -134.432176 7.6222 BFGS: 10 16:06:55 -135.415433 7.5361 BFGS: 11 16:06:56 -136.382929 7.4089 BFGS: 12 16:06:56 -137.329298 7.2496 BFGS: 13 16:06:56 -138.246094 7.0422 BFGS: 14 16:06:56 -139.126846 6.7906 BFGS: 15 16:06:56 -139.963483 6.4980 BFGS: 16 16:06:56 -140.750416 6.1644 BFGS: 17 16:06:56 -141.482018 5.7979 BFGS: 18 16:06:56 -142.155673 5.4066 BFGS: 19 16:06:56 -142.770662 4.9997 BFGS: 20 16:06:56 -143.327865 4.5860 BFGS: 21 16:06:56 -143.829564 4.1750 BFGS: 22 16:06:56 -144.280246 3.7703 BFGS: 23 16:06:56 -144.683649 3.3803 BFGS: 24 16:06:56 -145.046447 3.0180 BFGS: 25 16:06:56 -145.373939 2.6647 BFGS: 26 16:06:56 -145.674229 2.3352 BFGS: 27 16:06:56 -145.954932 2.0727 BFGS: 28 16:06:56 -146.222787 1.9170 BFGS: 29 16:06:56 -146.483099 2.0638 BFGS: 30 16:06:56 -146.739252 2.5508 BFGS: 31 16:06:56 -146.994199 3.0055 BFGS: 32 16:06:56 -147.249718 3.4319 BFGS: 33 16:06:56 -147.506450 3.8279 BFGS: 34 16:06:56 -147.764597 4.1945 BFGS: 35 16:06:56 -148.024315 4.5298 BFGS: 36 16:06:56 -148.284352 4.8366 BFGS: 37 16:06:56 -148.544349 5.1102 BFGS: 38 16:06:56 -148.803249 5.3557 BFGS: 39 16:06:56 -149.060638 5.5708 BFGS: 40 16:06:56 -149.315262 5.7603 BFGS: 41 16:06:56 -149.565815 5.9095 BFGS: 42 16:06:56 -149.811824 6.0243 BFGS: 43 16:06:56 -150.052644 6.1035 BFGS: 44 16:06:56 -150.288045 6.1442 BFGS: 45 16:06:56 -150.517729 6.1458 BFGS: 46 16:06:56 -150.742441 6.1043 BFGS: 47 16:06:56 -150.962235 6.0230 BFGS: 48 16:06:56 -151.178962 5.8849 BFGS: 49 16:06:56 -151.393210 5.7046 BFGS: 50 16:06:56 -151.607674 5.4703 BFGS: 51 16:06:56 -151.822846 5.1837 BFGS: 52 16:06:56 -152.036092 4.8457 BFGS: 53 16:06:56 -152.244053 4.4721 BFGS: 54 16:06:56 -152.449001 4.0627 BFGS: 55 16:06:57 -152.651943 3.6999 BFGS: 56 16:06:57 -152.852485 3.6702 BFGS: 57 16:06:57 -153.050459 3.5675 BFGS: 58 16:06:57 -153.243046 3.4035 BFGS: 59 16:06:57 -153.428072 3.1947 BFGS: 60 16:06:57 -153.601842 2.9327 BFGS: 61 16:06:58 -153.763498 2.6287 BFGS: 62 16:06:58 -153.892576 2.3167 BFGS: 63 16:06:58 -153.994746 2.0332 BFGS: 64 16:06:58 -154.076964 1.7505 BFGS: 65 16:06:59 -154.147264 1.5144 BFGS: 66 16:06:59 -154.209698 1.4352 BFGS: 67 16:06:59 -154.268812 1.6702 BFGS: 68 16:06:59 -154.326422 1.8722 BFGS: 69 16:07:00 -154.384517 2.0485 BFGS: 70 16:07:00 -154.443641 2.2011 BFGS: 71 16:07:00 -154.504391 2.3348 BFGS: 72 16:07:00 -154.567108 2.4544 BFGS: 73 16:07:00 -154.631658 2.5646 BFGS: 74 16:07:00 -154.698442 2.6534 BFGS: 75 16:07:00 -154.766125 2.7349 BFGS: 76 16:07:00 -154.835230 2.8021 BFGS: 77 16:07:00 -154.905584 2.8568 BFGS: 78 16:07:01 -154.977096 2.8952 BFGS: 79 16:07:01 -155.049576 2.9271 BFGS: 80 16:07:01 -155.122723 2.9474 BFGS: 81 16:07:01 -155.196583 2.9544 BFGS: 82 16:07:01 -155.270914 2.9485 BFGS: 83 16:07:01 -155.345596 2.9295 BFGS: 84 16:07:01 -155.420413 2.8967 BFGS: 85 16:07:02 -155.495206 2.8492 BFGS: 86 16:07:02 -155.570470 2.7924 BFGS: 87 16:07:02 -155.644454 2.7230 BFGS: 88 16:07:02 -155.718054 2.6277 BFGS: 89 16:07:02 -155.790615 2.5125 BFGS: 90 16:07:02 -155.862015 2.3703 BFGS: 91 16:07:03 -155.931716 2.2009 BFGS: 92 16:07:03 -155.999415 1.9936 BFGS: 93 16:07:03 -156.064416 1.7448 BFGS: 94 16:07:03 -156.126361 1.4203 BFGS: 95 16:07:03 -156.181719 1.2063 BFGS: 96 16:07:04 -156.225223 1.0629 BFGS: 97 16:07:04 -156.252085 0.8265 BFGS: 98 16:07:04 -156.279793 0.4625 BFGS: 99 16:07:04 -156.293625 0.2279 BFGS: 100 16:07:04 -156.298687 0.2320 BFGS: 101 16:07:04 -156.299471 0.1424 BFGS: 102 16:07:04 -156.300412 0.1291 BFGS: 103 16:07:05 -156.302058 0.1418 BFGS: 104 16:07:05 -156.303353 0.1178 BFGS: 105 16:07:05 -156.304469 0.0903 BFGS: 106 16:07:05 -156.305613 0.1071 BFGS: 107 16:07:05 -156.308760 0.1941 BFGS: 108 16:07:05 -156.323685 0.7800 BFGS: 109 16:07:06 -156.338472 1.4136 BFGS: 110 16:07:06 -156.353707 2.0994 BFGS: 111 16:07:06 -156.369359 2.8244 BFGS: 112 16:07:06 -156.421681 3.5576 BFGS: 113 16:07:06 -156.499991 4.2861 BFGS: 114 16:07:06 -156.607195 4.9888 BFGS: 115 16:07:07 -156.736148 5.6859 BFGS: 116 16:07:07 -156.889130 6.3479 BFGS: 117 16:07:07 -157.053409 6.9835 BFGS: 118 16:07:07 -157.230002 7.5316 BFGS: 119 16:07:07 -157.413199 8.0892 BFGS: 120 16:07:07 -157.609486 8.5212 BFGS: 121 16:07:07 -157.807631 9.0316 BFGS: 122 16:07:07 -158.024487 9.3000 BFGS: 123 16:07:07 -158.236262 9.7021 BFGS: 124 16:07:07 -158.469324 9.8114 BFGS: 125 16:07:07 -158.705746 9.9213 BFGS: 126 16:07:07 -158.966585 9.7371 BFGS: 127 16:07:07 -159.236825 9.4748 BFGS: 128 16:07:08 -159.548692 8.8261 BFGS: 129 16:07:08 -159.869780 8.1940 BFGS: 130 16:07:08 -160.266393 7.1393 BFGS: 131 16:07:08 -160.649366 6.4160 BFGS: 132 16:07:08 -161.100178 5.5494 BFGS: 133 16:07:08 -161.477706 5.0671 BFGS: 134 16:07:08 -161.870004 4.5574 BFGS: 135 16:07:08 -162.171564 4.1978 BFGS: 136 16:07:09 -162.457623 3.7664 BFGS: 137 16:07:09 -162.691856 3.3443 BFGS: 138 16:07:09 -162.898296 2.8540 BFGS: 139 16:07:09 -163.062914 2.3458 BFGS: 140 16:07:09 -163.194917 1.7703 BFGS: 141 16:07:09 -163.283952 1.1989 BFGS: 142 16:07:09 -163.337204 0.5144 BFGS: 143 16:07:09 -163.347079 0.0694 BFGS: 144 16:07:10 -163.347077 0.0705 BFGS: 145 16:07:10 -163.347843 0.0079 BFGS: 146 16:07:10 -163.347846 0.0062 BFGS: 147 16:07:10 -163.347848 0.0021 BFGS: 148 16:07:10 -163.347848 0.0009 BFGS: 149 16:07:10 -163.347848 0.0001 BFGS: 150 16:07:10 -163.347848 0.0000 BFGS: 151 16:07:10 -163.347848 0.0000 BFGS: 152 16:07:11 -163.347848 0.0000 BFGS: 153 16:07:11 -163.347848 0.0000 BFGS: 154 16:07:11 -163.347848 0.0000 BFGS: 155 16:07:11 -163.347848 0.0000 Minimization converged after 155 steps. Maximum force component: 5.7809658205677165e-09 eV/Angstrom Maximum stress component: 5.447297926899615e-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] [1.63744237e-34 2.33764222e-01 4.25302979e-01] [1.96573847e-35 7.66235778e-01 5.74697021e-01] [4.15188284e-35 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] [0.00000000e+00 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] [7.02302560e-36 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, -2.273002999019767e-36, 0.0], [2.1928057208838792e-36, 6.735401348028194, 0.0], [0.0, 0.0, 6.590998779557525]]) forces = [[-8.65232480e-46 -2.65763992e-09 9.07262881e-10] [ 8.65232480e-46 2.65763992e-09 9.07262881e-10] [ 5.22404847e-32 -2.65763992e-09 -9.07262881e-10] [ 8.65232480e-46 2.65763992e-09 -9.07262881e-10] [-8.65232480e-46 -2.65763992e-09 9.07262881e-10] [ 8.65232480e-46 2.65763992e-09 9.07262881e-10] [ 3.26503029e-32 -2.65763992e-09 -9.07262881e-10] [ 2.61202423e-32 2.65763992e-09 -9.07262881e-10] [-1.04480969e-31 -5.78096582e-09 0.00000000e+00] [ 1.04480969e-31 5.78096582e-09 0.00000000e+00] [-7.83607270e-32 -5.78096582e-09 0.00000000e+00] [ 6.53006059e-32 5.78096582e-09 0.00000000e+00] [ 2.08961939e-31 -2.27467731e-10 0.00000000e+00] [ 1.30601212e-31 2.27467731e-10 0.00000000e+00] [ 2.07329424e-31 -2.27467731e-10 0.00000000e+00] [ 1.33866242e-31 2.27467731e-10 0.00000000e+00]] stress = [ 1.48356534e-11 2.56739186e-11 -5.44729793e-11 0.00000000e+00 0.00000000e+00 6.90860281e-33] energy per atom = -10.209240521665786 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0