element(s): ['Au', 'Cd'] AFLOW prototype label: AB_hP18_157_ab2c_ab2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2621', '0.71302695', '0.1907825', '0.68409322', '0.041675891', '0.54768353', '0.64408322', '0.75413292', '0.31278779', '0.4569646', '0.64901158', '0.25475676', '0.31541799', '0.95528176'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Au', 'Au', 'Au', 'Au', 'Cd', 'Cd', 'Cd', 'Cd'] representative atom coordinates = [[0. 0. 0.1907825 ] [0.33333333 0.66666667 0.04167589] [0.35591678 0. 0.75413292] [0.68721221 0. 0.4569646 ] [0. 0. 0.68409322] [0.33333333 0.66666667 0.54768353] [0.35098842 0. 0.25475676] [0.68458201 0. 0.95528176]] spacegroup = 157 cell = [[8.2621, 0, 0], [-4.13105, 7.1551884886074, 0], [0, 0, 5.8911]] ========================================= Step Time Energy fmax BFGS: 0 12:38:17 -65.542227 5.393999 BFGS: 1 12:38:17 -66.473385 5.431196 BFGS: 2 12:38:17 -67.404267 5.461945 BFGS: 3 12:38:18 -68.332687 5.489189 BFGS: 4 12:38:18 -69.253324 5.513769 BFGS: 5 12:38:18 -70.159459 5.541142 BFGS: 6 12:38:18 -71.057297 5.569693 BFGS: 7 12:38:18 -71.953659 5.594398 BFGS: 8 12:38:18 -72.850837 5.617411 BFGS: 9 12:38:19 -73.748859 5.637587 BFGS: 10 12:38:19 -74.647143 5.650157 BFGS: 11 12:38:19 -75.543628 5.658256 BFGS: 12 12:38:19 -76.436903 5.662470 BFGS: 13 12:38:19 -77.356373 5.653706 BFGS: 14 12:38:20 -78.235462 5.642053 BFGS: 15 12:38:20 -79.114601 5.623992 BFGS: 16 12:38:20 -79.992391 5.602435 BFGS: 17 12:38:20 -80.868547 5.571769 BFGS: 18 12:38:20 -81.744530 5.545914 BFGS: 19 12:38:21 -82.617525 5.497016 BFGS: 20 12:38:21 -83.485980 5.438207 BFGS: 21 12:38:21 -84.348888 5.370827 BFGS: 22 12:38:21 -85.204602 5.291730 BFGS: 23 12:38:21 -86.052094 5.198843 BFGS: 24 12:38:22 -86.889919 5.094468 BFGS: 25 12:38:22 -87.715177 4.971107 BFGS: 26 12:38:22 -88.526215 4.831375 BFGS: 27 12:38:22 -89.320130 4.675964 BFGS: 28 12:38:23 -90.095288 4.504130 BFGS: 29 12:38:23 -90.848761 4.310254 BFGS: 30 12:38:23 -91.578347 4.095534 BFGS: 31 12:38:23 -92.281523 3.885824 BFGS: 32 12:38:24 -92.954457 3.754594 BFGS: 33 12:38:24 -93.595537 3.613882 BFGS: 34 12:38:24 -94.201951 3.463917 BFGS: 35 12:38:24 -94.772283 3.302768 BFGS: 36 12:38:25 -95.305140 3.129769 BFGS: 37 12:38:25 -95.800790 2.943362 BFGS: 38 12:38:25 -96.221552 2.759559 BFGS: 39 12:38:25 -96.588457 2.578169 BFGS: 40 12:38:26 -96.895737 2.402818 BFGS: 41 12:38:26 -97.195614 2.227549 BFGS: 42 12:38:26 -97.438341 2.054124 BFGS: 43 12:38:26 -97.688389 1.874229 BFGS: 44 12:38:27 -97.922026 1.692698 BFGS: 45 12:38:27 -98.162508 1.504066 BFGS: 46 12:38:27 -98.405581 1.485368 BFGS: 47 12:38:28 -98.662259 1.727363 BFGS: 48 12:38:28 -98.924204 2.025853 BFGS: 49 12:38:28 -99.196556 2.337817 BFGS: 50 12:38:29 -99.468273 2.681682 BFGS: 51 12:38:29 -99.740969 3.003839 BFGS: 52 12:38:29 -100.001154 3.309415 BFGS: 53 12:38:29 -100.247166 3.536748 BFGS: 54 12:38:30 -100.468444 3.690734 BFGS: 55 12:38:30 -100.670432 3.701381 BFGS: 56 12:38:30 -100.854621 3.723046 BFGS: 57 12:38:31 -101.041488 3.764594 BFGS: 58 12:38:31 -101.241047 3.727839 BFGS: 59 12:38:31 -101.491351 3.545830 BFGS: 60 12:38:32 -101.805255 3.683917 BFGS: 61 12:38:32 -102.164657 4.011051 BFGS: 62 12:38:32 -102.579916 3.976224 BFGS: 63 12:38:33 -102.984886 3.840359 BFGS: 64 12:38:33 -103.344567 3.406987 BFGS: 65 12:38:33 -103.603499 3.029629 BFGS: 66 12:38:34 -103.805231 2.639635 BFGS: 67 12:38:34 -103.959493 2.305546 BFGS: 68 12:38:34 -104.087758 1.980501 BFGS: 69 12:38:35 -104.191746 1.685448 BFGS: 70 12:38:35 -104.278040 1.407398 BFGS: 71 12:38:35 -104.349174 1.153733 BFGS: 72 12:38:36 -104.408045 0.918927 BFGS: 73 12:38:36 -104.456998 0.712669 BFGS: 74 12:38:36 -104.497684 0.520005 BFGS: 75 12:38:37 -104.531854 0.492879 BFGS: 76 12:38:37 -104.560968 0.496884 BFGS: 77 12:38:37 -104.586266 0.488168 BFGS: 78 12:38:37 -104.608774 0.465258 BFGS: 79 12:38:38 -104.629323 0.425451 BFGS: 80 12:38:38 -104.648492 0.365361 BFGS: 81 12:38:38 -104.666985 0.339236 BFGS: 82 12:38:38 -104.683426 0.338379 BFGS: 83 12:38:39 -104.694649 0.234861 BFGS: 84 12:38:39 -104.702626 0.109009 BFGS: 85 12:38:39 -104.705250 0.067885 BFGS: 86 12:38:40 -104.706098 0.046774 BFGS: 87 12:38:40 -104.706390 0.032746 BFGS: 88 12:38:40 -104.706575 0.019129 BFGS: 89 12:38:40 -104.706642 0.010776 BFGS: 90 12:38:41 -104.706666 0.006630 BFGS: 91 12:38:41 -104.706676 0.004790 BFGS: 92 12:38:41 -104.706681 0.004948 BFGS: 93 12:38:41 -104.706684 0.002447 BFGS: 94 12:38:42 -104.706684 0.000947 BFGS: 95 12:38:42 -104.706684 0.000772 BFGS: 96 12:38:42 -104.706684 0.000722 BFGS: 97 12:38:42 -104.706684 0.000655 BFGS: 98 12:38:43 -104.706684 0.000289 BFGS: 99 12:38:43 -104.706684 0.000065 BFGS: 100 12:38:43 -104.706684 0.000028 BFGS: 101 12:38:43 -104.706684 0.000017 BFGS: 102 12:38:44 -104.706684 0.000008 BFGS: 103 12:38:44 -104.706684 0.000003 BFGS: 104 12:38:44 -104.706684 0.000001 BFGS: 105 12:38:45 -104.706684 0.000000 BFGS: 106 12:38:45 -104.706684 0.000000 BFGS: 107 12:38:45 -104.706684 0.000000 BFGS: 108 12:38:45 -104.706684 0.000000 BFGS: 109 12:38:46 -104.706684 0.000000 BFGS: 110 12:38:46 -104.706684 0.000000 Minimization converged after 110 steps. Maximum force component: 5.1071018233520135e-09 eV/Angstrom Maximum stress component: 1.081005415249829e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd'] basis = [[1.82211045e-54 4.16240329e-54 4.42560345e-01] [3.33333333e-01 6.66666667e-01 8.15169680e-01] [6.66666667e-01 3.33333333e-01 8.15169680e-01] [2.88009473e-01 0.00000000e+00 7.41386355e-01] [1.00000000e+00 2.88009473e-01 7.41386355e-01] [7.11990527e-01 7.11990527e-01 7.41386355e-01] [6.28280665e-01 6.26547212e-33 5.35701074e-01] [1.00000000e+00 6.28280665e-01 5.35701074e-01] [3.71719335e-01 3.71719335e-01 5.35701074e-01] [4.13244434e-37 4.16240329e-53 9.89939316e-01] [3.33333333e-01 6.66666667e-01 3.00929082e-01] [6.66666667e-01 3.33333333e-01 3.00929082e-01] [3.27924077e-01 0.00000000e+00 2.33069895e-01] [1.00000000e+00 3.27924077e-01 2.33069895e-01] [6.72075923e-01 6.72075923e-01 2.33069895e-01] [6.59047072e-01 0.00000000e+00 4.06111736e-02] [1.00000000e+00 6.59047072e-01 4.06111736e-02] [3.40952928e-01 3.40952928e-01 4.06111736e-02]] cellpar = Cell([[7.240790534199102, -9.641460502133806e-18, -1.7320261303967044e-39], [-3.620395267099551, 6.270708546098309, 4.378587544698384e-37], [-1.2685024251112203e-39, 3.9708668300865566e-38, 5.364949057892299]]) forces = [[ 1.83344547e-49 -5.73934085e-48 -7.75429461e-10] [-7.61596877e-30 -4.86571872e-48 -2.02752792e-09] [ 4.75998048e-30 -6.59562243e-30 -2.02752792e-09] [-2.46570090e-09 3.27000797e-27 2.33964122e-09] [ 1.23285045e-09 -2.13535961e-09 2.33964122e-09] [ 1.23285045e-09 2.13535961e-09 2.33964122e-09] [-3.07530197e-09 4.09491234e-27 1.31929274e-09] [ 1.53765099e-09 -2.66328963e-09 1.31929274e-09] [ 1.53765099e-09 2.66328963e-09 1.31929274e-09] [-5.94997560e-32 -3.77209853e-47 -5.10710182e-09] [-2.74229255e-49 8.58435769e-48 1.15981330e-09] [-2.74229255e-49 8.58435769e-48 1.15981330e-09] [-8.75446921e-10 1.16569964e-27 -5.61360715e-11] [ 4.37723460e-10 -7.58159273e-10 -5.61360715e-11] [ 4.37723460e-10 7.58159273e-10 -5.61360715e-11] [-2.15911396e-10 2.87496397e-28 -1.06347600e-09] [ 1.07955698e-10 -1.86984754e-10 -1.06347600e-09] [ 1.07955698e-10 1.86984754e-10 -1.06347600e-09]] stress = [-1.08100542e-10 -1.08100542e-10 6.54011011e-12 8.04603257e-49 1.35444949e-49 2.14005935e-27] energy per atom = -5.817038023605782 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0