element(s): ['Au', 'Cd'] AFLOW prototype label: A5B8_cI52_217_ce_cg Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.103', '0.17526676', '0.39073489', '0.64196906', '0.18598051', '0.46455518'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Au', 'Au', 'Cd', 'Cd'] representative atom coordinates = [[0.17526676 0.17526676 0.17526676] [0.64196906 0. 0. ] [0.39073489 0.39073489 0.39073489] [0.18598051 0.18598051 0.46455518]] spacegroup = 217 cell = [[10.103, 0, 0], [0, 10.103, 0], [0, 0, 10.103]] ========================================= Step Time Energy fmax BFGS: 0 12:14:32 -129.839569 3.350613 BFGS: 1 12:14:33 -130.828724 3.376423 BFGS: 2 12:14:33 -131.832171 3.395199 BFGS: 3 12:14:34 -132.810520 3.406152 BFGS: 4 12:14:35 -133.764342 3.410444 BFGS: 5 12:14:36 -134.692404 3.408930 BFGS: 6 12:14:37 -135.592105 3.400726 BFGS: 7 12:14:38 -136.460433 3.386561 BFGS: 8 12:14:39 -137.294491 3.366626 BFGS: 9 12:14:39 -138.091709 3.341460 BFGS: 10 12:14:40 -138.850108 3.310913 BFGS: 11 12:14:41 -139.568526 3.275764 BFGS: 12 12:14:42 -140.246789 3.236652 BFGS: 13 12:14:43 -140.885767 3.194325 BFGS: 14 12:14:44 -141.487347 3.149612 BFGS: 15 12:14:44 -142.054601 3.107600 BFGS: 16 12:14:45 -142.591868 3.060716 BFGS: 17 12:14:46 -143.101790 3.013864 BFGS: 18 12:14:47 -143.588630 2.967832 BFGS: 19 12:14:48 -144.056751 2.925185 BFGS: 20 12:14:49 -144.509898 2.882167 BFGS: 21 12:14:50 -144.951150 2.841200 BFGS: 22 12:14:51 -145.383543 2.802444 BFGS: 23 12:14:52 -145.809651 2.766497 BFGS: 24 12:14:53 -146.231582 2.732244 BFGS: 25 12:14:54 -146.651028 2.700682 BFGS: 26 12:14:55 -147.069241 2.670581 BFGS: 27 12:14:55 -147.487249 2.642880 BFGS: 28 12:14:56 -147.905798 2.616855 BFGS: 29 12:14:57 -148.325437 2.591785 BFGS: 30 12:14:58 -148.746492 2.568117 BFGS: 31 12:14:59 -149.169235 2.545614 BFGS: 32 12:14:59 -149.593810 2.524044 BFGS: 33 12:15:00 -150.020361 2.504429 BFGS: 34 12:15:01 -150.449336 2.493034 BFGS: 35 12:15:02 -150.879474 2.473465 BFGS: 36 12:15:02 -151.310423 2.458104 BFGS: 37 12:15:03 -151.742436 2.438523 BFGS: 38 12:15:04 -152.175155 2.420659 BFGS: 39 12:15:05 -152.608689 2.401713 BFGS: 40 12:15:06 -153.042967 2.382165 BFGS: 41 12:15:07 -153.477915 2.362532 BFGS: 42 12:15:07 -153.913511 2.342775 BFGS: 43 12:15:08 -154.350335 2.328297 BFGS: 44 12:15:09 -154.788144 2.308296 BFGS: 45 12:15:09 -155.226697 2.288053 BFGS: 46 12:15:10 -155.665915 2.267566 BFGS: 47 12:15:11 -156.105754 2.247358 BFGS: 48 12:15:11 -156.546132 2.226274 BFGS: 49 12:15:12 -156.986981 2.209224 BFGS: 50 12:15:13 -157.428651 2.187507 BFGS: 51 12:15:14 -157.870681 2.165393 BFGS: 52 12:15:15 -158.312977 2.142857 BFGS: 53 12:15:15 -158.755443 2.119873 BFGS: 54 12:15:16 -159.197987 2.096417 BFGS: 55 12:15:17 -159.640517 2.072539 BFGS: 56 12:15:18 -160.082986 2.048914 BFGS: 57 12:15:18 -160.525321 2.023984 BFGS: 58 12:15:19 -160.967338 1.998980 BFGS: 59 12:15:20 -161.408984 1.973391 BFGS: 60 12:15:21 -161.850251 1.946911 BFGS: 61 12:15:21 -162.290894 1.919513 BFGS: 62 12:15:22 -162.730801 1.891458 BFGS: 63 12:15:23 -163.170004 1.867146 BFGS: 64 12:15:24 -163.608510 1.837705 BFGS: 65 12:15:25 -164.046032 1.836379 BFGS: 66 12:15:26 -164.482403 1.845067 BFGS: 67 12:15:27 -164.917539 1.851972 BFGS: 68 12:15:27 -165.351353 1.857024 BFGS: 69 12:15:28 -165.783766 1.860163 BFGS: 70 12:15:29 -166.214705 1.861339 BFGS: 71 12:15:29 -166.644132 1.860669 BFGS: 72 12:15:30 -167.071971 1.857890 BFGS: 73 12:15:31 -167.498167 1.852996 BFGS: 74 12:15:32 -167.922706 1.846291 BFGS: 75 12:15:33 -168.345555 1.837107 BFGS: 76 12:15:33 -168.766664 1.825813 BFGS: 77 12:15:34 -169.186015 1.812406 BFGS: 78 12:15:35 -169.603603 1.796887 BFGS: 79 12:15:35 -170.019431 1.779266 BFGS: 80 12:15:36 -170.433510 1.759559 BFGS: 81 12:15:37 -170.845887 1.737785 BFGS: 82 12:15:38 -171.256679 1.713999 BFGS: 83 12:15:39 -171.666086 1.688214 BFGS: 84 12:15:40 -172.073979 1.660674 BFGS: 85 12:15:41 -172.480294 1.631046 BFGS: 86 12:15:42 -172.885109 1.599492 BFGS: 87 12:15:42 -173.288378 1.566153 BFGS: 88 12:15:43 -173.690159 1.530919 BFGS: 89 12:15:45 -174.090458 1.493964 BFGS: 90 12:15:45 -174.489304 1.455360 BFGS: 91 12:15:46 -174.886723 1.415184 BFGS: 92 12:15:47 -175.282735 1.430793 BFGS: 93 12:15:48 -175.677355 1.563384 BFGS: 94 12:15:48 -176.070587 1.696845 BFGS: 95 12:15:49 -176.462472 1.830812 BFGS: 96 12:15:50 -176.852962 1.964889 BFGS: 97 12:15:51 -177.242007 2.098635 BFGS: 98 12:15:52 -177.629944 2.233624 BFGS: 99 12:15:52 -178.016648 2.365166 BFGS: 100 12:15:53 -178.401759 2.494949 BFGS: 101 12:15:54 -178.785125 2.622311 BFGS: 102 12:15:54 -179.166613 2.746609 BFGS: 103 12:15:55 -179.546129 2.867173 BFGS: 104 12:15:56 -179.923458 2.983308 BFGS: 105 12:15:57 -180.298386 3.094253 BFGS: 106 12:15:57 -180.670696 3.199228 BFGS: 107 12:15:58 -181.040125 3.297420 BFGS: 108 12:15:59 -181.406396 3.387987 BFGS: 109 12:16:00 -181.769198 3.470071 BFGS: 110 12:16:00 -182.128188 3.542789 BFGS: 111 12:16:01 -182.482999 3.605256 BFGS: 112 12:16:02 -182.833246 3.656591 BFGS: 113 12:16:03 -183.178627 3.695924 BFGS: 114 12:16:04 -183.518586 3.722421 BFGS: 115 12:16:05 -183.852701 3.735269 BFGS: 116 12:16:05 -184.180531 3.733725 BFGS: 117 12:16:06 -184.501772 3.717109 BFGS: 118 12:16:07 -184.815809 3.684802 BFGS: 119 12:16:08 -185.122304 3.636368 BFGS: 120 12:16:09 -185.420890 3.571385 BFGS: 121 12:16:10 -185.711285 3.489593 BFGS: 122 12:16:10 -185.993396 3.391580 BFGS: 123 12:16:11 -186.267078 3.275853 BFGS: 124 12:16:12 -186.532601 3.143600 BFGS: 125 12:16:13 -186.790531 2.995212 BFGS: 126 12:16:14 -187.042069 2.831277 BFGS: 127 12:16:15 -187.289400 2.652835 BFGS: 128 12:16:16 -187.536557 2.494324 BFGS: 129 12:16:17 -187.791448 2.615842 BFGS: 130 12:16:17 -188.071193 2.737158 BFGS: 131 12:16:18 -188.423080 2.855640 BFGS: 132 12:16:19 -188.867248 2.885965 BFGS: 133 12:16:20 -189.454024 2.701766 BFGS: 134 12:16:21 -189.798223 2.536543 BFGS: 135 12:16:22 -190.106246 2.646766 BFGS: 136 12:16:22 -190.399465 2.786518 BFGS: 137 12:16:23 -190.683913 2.883894 BFGS: 138 12:16:23 -190.961754 2.945091 BFGS: 139 12:16:24 -191.233763 2.974609 BFGS: 140 12:16:25 -191.499981 2.976038 BFGS: 141 12:16:25 -191.760021 2.952161 BFGS: 142 12:16:26 -192.013211 2.905229 BFGS: 143 12:16:27 -192.258759 2.837598 BFGS: 144 12:16:28 -192.495603 2.750162 BFGS: 145 12:16:28 -192.722565 2.644477 BFGS: 146 12:16:29 -192.938499 2.522005 BFGS: 147 12:16:30 -193.142247 2.383907 BFGS: 148 12:16:31 -193.332656 2.231332 BFGS: 149 12:16:32 -193.508607 2.065360 BFGS: 150 12:16:32 -193.669034 1.886988 BFGS: 151 12:16:33 -193.812938 1.697095 BFGS: 152 12:16:34 -193.939372 1.496582 BFGS: 153 12:16:34 -194.047441 1.285748 BFGS: 154 12:16:35 -194.136270 1.064308 BFGS: 155 12:16:36 -194.204917 0.830991 BFGS: 156 12:16:37 -194.252286 0.581382 BFGS: 157 12:16:38 -194.275823 0.413448 BFGS: 158 12:16:39 -194.283421 0.363196 BFGS: 159 12:16:39 -194.299759 0.277422 BFGS: 160 12:16:40 -194.305421 0.272385 BFGS: 161 12:16:41 -194.308010 0.287635 BFGS: 162 12:16:42 -194.310052 0.294251 BFGS: 163 12:16:43 -194.314916 0.286864 BFGS: 164 12:16:43 -194.324512 0.241152 BFGS: 165 12:16:44 -194.340732 0.151450 BFGS: 166 12:16:45 -194.356477 0.085424 BFGS: 167 12:16:45 -194.363672 0.068555 BFGS: 168 12:16:46 -194.365155 0.053545 BFGS: 169 12:16:47 -194.365409 0.034983 BFGS: 170 12:16:48 -194.365553 0.013402 BFGS: 171 12:16:49 -194.365609 0.003050 BFGS: 172 12:16:50 -194.365619 0.002617 BFGS: 173 12:16:50 -194.365620 0.000742 BFGS: 174 12:16:51 -194.365621 0.000065 BFGS: 175 12:16:52 -194.365621 0.000023 BFGS: 176 12:16:53 -194.365621 0.000004 BFGS: 177 12:16:53 -194.365621 0.000000 BFGS: 178 12:16:54 -194.365621 0.000000 BFGS: 179 12:16:55 -194.365621 0.000000 Minimization converged after 179 steps. Maximum force component: 1.1669762148238002e-09 eV/Angstrom Maximum stress component: 3.122149385543161e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd'] basis = [[1.05596795e-01 1.05596795e-01 1.05596795e-01] [8.94403205e-01 8.94403205e-01 1.05596795e-01] [8.94403205e-01 1.05596795e-01 8.94403205e-01] [1.05596795e-01 8.94403205e-01 8.94403205e-01] [6.05596795e-01 6.05596795e-01 6.05596795e-01] [3.94403205e-01 3.94403205e-01 6.05596795e-01] [3.94403205e-01 6.05596795e-01 3.94403205e-01] [6.05596795e-01 3.94403205e-01 3.94403205e-01] [6.44504553e-01 6.59342586e-17 6.59342586e-17] [3.55495447e-01 6.59342586e-17 6.59342586e-17] [6.59342586e-17 6.44504553e-01 6.59342586e-17] [6.59342586e-17 3.55495447e-01 6.59342586e-17] [6.59342586e-17 6.59342586e-17 6.44504553e-01] [6.59342586e-17 6.59342586e-17 3.55495447e-01] [1.44504553e-01 5.00000000e-01 5.00000000e-01] [8.55495447e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.44504553e-01 5.00000000e-01] [5.00000000e-01 8.55495447e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.44504553e-01] [5.00000000e-01 5.00000000e-01 8.55495447e-01] [3.17961883e-01 3.17961883e-01 3.17961883e-01] [6.82038117e-01 6.82038117e-01 3.17961883e-01] [6.82038117e-01 3.17961883e-01 6.82038117e-01] [3.17961883e-01 6.82038117e-01 6.82038117e-01] [8.17961883e-01 8.17961883e-01 8.17961883e-01] [1.82038117e-01 1.82038117e-01 8.17961883e-01] [1.82038117e-01 8.17961883e-01 1.82038117e-01] [8.17961883e-01 1.82038117e-01 1.82038117e-01] [1.89306297e-01 1.89306297e-01 5.21621297e-01] [8.10693703e-01 8.10693703e-01 5.21621297e-01] [8.10693703e-01 1.89306297e-01 4.78378703e-01] [1.89306297e-01 8.10693703e-01 4.78378703e-01] [5.21621297e-01 1.89306297e-01 1.89306297e-01] [5.21621297e-01 8.10693703e-01 8.10693703e-01] [4.78378703e-01 8.10693703e-01 1.89306297e-01] [4.78378703e-01 1.89306297e-01 8.10693703e-01] [1.89306297e-01 5.21621297e-01 1.89306297e-01] [8.10693703e-01 5.21621297e-01 8.10693703e-01] [1.89306297e-01 4.78378703e-01 8.10693703e-01] [8.10693703e-01 4.78378703e-01 1.89306297e-01] [6.89306297e-01 6.89306297e-01 2.16212972e-02] [3.10693703e-01 3.10693703e-01 2.16212972e-02] [3.10693703e-01 6.89306297e-01 9.78378703e-01] [6.89306297e-01 3.10693703e-01 9.78378703e-01] [2.16212972e-02 6.89306297e-01 6.89306297e-01] [2.16212972e-02 3.10693703e-01 3.10693703e-01] [9.78378703e-01 3.10693703e-01 6.89306297e-01] [9.78378703e-01 6.89306297e-01 3.10693703e-01] [6.89306297e-01 2.16212972e-02 6.89306297e-01] [3.10693703e-01 2.16212972e-02 3.10693703e-01] [6.89306297e-01 9.78378703e-01 3.10693703e-01] [3.10693703e-01 9.78378703e-01 6.89306297e-01]] cellpar = Cell([[9.060638345812905, 7.000372876510803e-32, 5.4943992085530714e-33], [-3.582789505452566e-32, 9.060638345812905, 3.649790489353232e-18], [-7.120240768751541e-33, 3.6497904893534035e-18, 9.060638345812905]]) forces = [[ 8.95254229e-10 8.95254229e-10 8.95254229e-10] [-8.95254229e-10 -8.95254229e-10 8.95254229e-10] [-8.95254229e-10 8.95254229e-10 -8.95254229e-10] [ 8.95254229e-10 -8.95254229e-10 -8.95254229e-10] [ 8.95254229e-10 8.95254229e-10 8.95254229e-10] [-8.95254229e-10 -8.95254229e-10 8.95254229e-10] [-8.95254229e-10 8.95254229e-10 -8.95254229e-10] [ 8.95254229e-10 -8.95254229e-10 -8.95254229e-10] [-1.16697621e-09 -1.48907987e-30 2.97815974e-31] [ 1.16697621e-09 -4.46723960e-31 7.44539934e-31] [ 4.46723960e-31 -1.16697621e-09 -4.70823857e-28] [ 5.95631947e-31 1.16697621e-09 4.69781502e-28] [-1.19126389e-30 -4.70377134e-28 -1.16697621e-09] [-7.44539934e-31 4.70526042e-28 1.16697621e-09] [-1.16697621e-09 -1.19126389e-30 5.95631947e-31] [ 1.16697621e-09 -2.97815974e-31 -2.97815974e-31] [ 4.61449842e-42 -1.16697621e-09 -4.68888054e-28] [ 5.95631947e-31 1.16697621e-09 4.69483686e-28] [-1.19126389e-30 -4.71270581e-28 -1.16697621e-09] [-5.95631947e-31 4.71568397e-28 1.16697621e-09] [ 2.48386778e-10 2.48386778e-10 2.48386778e-10] [-2.48386778e-10 -2.48386778e-10 2.48386778e-10] [-2.48386778e-10 2.48386778e-10 -2.48386778e-10] [ 2.48386778e-10 -2.48386778e-10 -2.48386778e-10] [ 2.48386778e-10 2.48386778e-10 2.48386778e-10] [-2.48386778e-10 -2.48386778e-10 2.48386778e-10] [-2.48386778e-10 2.48386778e-10 -2.48386778e-10] [ 2.48386778e-10 -2.48386778e-10 -2.48386778e-10] [-2.92807859e-10 -2.92807859e-10 3.35937629e-10] [ 2.92807859e-10 2.92807859e-10 3.35937629e-10] [ 2.92807859e-10 -2.92807859e-10 -3.35937629e-10] [-2.92807859e-10 2.92807859e-10 -3.35937629e-10] [ 3.35937629e-10 -2.92807859e-10 -2.92807859e-10] [ 3.35937629e-10 2.92807859e-10 2.92807859e-10] [-3.35937629e-10 2.92807859e-10 -2.92807859e-10] [-3.35937629e-10 -2.92807859e-10 2.92807859e-10] [-2.92807859e-10 3.35937629e-10 -2.92807859e-10] [ 2.92807859e-10 3.35937629e-10 2.92807859e-10] [-2.92807859e-10 -3.35937629e-10 2.92807859e-10] [ 2.92807859e-10 -3.35937629e-10 -2.92807859e-10] [-2.92807859e-10 -2.92807859e-10 3.35937629e-10] [ 2.92807859e-10 2.92807859e-10 3.35937629e-10] [ 2.92807859e-10 -2.92807859e-10 -3.35937629e-10] [-2.92807859e-10 2.92807859e-10 -3.35937629e-10] [ 3.35937629e-10 -2.92807859e-10 -2.92807859e-10] [ 3.35937629e-10 2.92807859e-10 2.92807859e-10] [-3.35937629e-10 2.92807859e-10 -2.92807859e-10] [-3.35937629e-10 -2.92807859e-10 2.92807859e-10] [-2.92807859e-10 3.35937629e-10 -2.92807859e-10] [ 2.92807859e-10 3.35937629e-10 2.92807859e-10] [-2.92807859e-10 -3.35937629e-10 2.92807859e-10] [ 2.92807859e-10 -3.35937629e-10 -2.92807859e-10]] stress = [ 3.12214939e-11 3.12214939e-11 3.12214939e-11 -1.33434759e-28 -6.40606856e-33 -3.04012016e-50] energy per atom = -3.7378003963739923 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0