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 16:54:30 -129.839569 3.3506 BFGS: 1 16:54:31 -130.828724 3.3764 BFGS: 2 16:54:31 -131.832171 3.3952 BFGS: 3 16:54:31 -132.810520 3.4062 BFGS: 4 16:54:31 -133.764342 3.4104 BFGS: 5 16:54:31 -134.692404 3.4089 BFGS: 6 16:54:31 -135.592105 3.4007 BFGS: 7 16:54:31 -136.460433 3.3866 BFGS: 8 16:54:31 -137.294491 3.3666 BFGS: 9 16:54:31 -138.091709 3.3415 BFGS: 10 16:54:31 -138.850108 3.3109 BFGS: 11 16:54:31 -139.568526 3.2758 BFGS: 12 16:54:31 -140.246789 3.2367 BFGS: 13 16:54:31 -140.885767 3.1943 BFGS: 14 16:54:31 -141.487347 3.1496 BFGS: 15 16:54:31 -142.054601 3.1076 BFGS: 16 16:54:31 -142.591868 3.0607 BFGS: 17 16:54:31 -143.101790 3.0139 BFGS: 18 16:54:32 -143.588630 2.9678 BFGS: 19 16:54:32 -144.056751 2.9252 BFGS: 20 16:54:32 -144.509898 2.8822 BFGS: 21 16:54:32 -144.951150 2.8412 BFGS: 22 16:54:33 -145.383543 2.8024 BFGS: 23 16:54:33 -145.809651 2.7665 BFGS: 24 16:54:34 -146.231582 2.7322 BFGS: 25 16:54:34 -146.651028 2.7007 BFGS: 26 16:54:35 -147.069241 2.6706 BFGS: 27 16:54:35 -147.487249 2.6429 BFGS: 28 16:54:35 -147.905798 2.6169 BFGS: 29 16:54:36 -148.325437 2.5918 BFGS: 30 16:54:36 -148.746492 2.5681 BFGS: 31 16:54:36 -149.169235 2.5456 BFGS: 32 16:54:37 -149.593810 2.5240 BFGS: 33 16:54:37 -150.020361 2.5044 BFGS: 34 16:54:38 -150.449336 2.4930 BFGS: 35 16:54:38 -150.879474 2.4735 BFGS: 36 16:54:38 -151.310423 2.4581 BFGS: 37 16:54:38 -151.742436 2.4385 BFGS: 38 16:54:38 -152.175155 2.4207 BFGS: 39 16:54:38 -152.608689 2.4017 BFGS: 40 16:54:39 -153.042967 2.3822 BFGS: 41 16:54:39 -153.477915 2.3625 BFGS: 42 16:54:39 -153.913511 2.3428 BFGS: 43 16:54:39 -154.350335 2.3283 BFGS: 44 16:54:39 -154.788144 2.3083 BFGS: 45 16:54:39 -155.226697 2.2881 BFGS: 46 16:54:40 -155.665915 2.2676 BFGS: 47 16:54:40 -156.105754 2.2474 BFGS: 48 16:54:40 -156.546132 2.2263 BFGS: 49 16:54:41 -156.986981 2.2092 BFGS: 50 16:54:41 -157.428651 2.1875 BFGS: 51 16:54:41 -157.870681 2.1654 BFGS: 52 16:54:41 -158.312977 2.1429 BFGS: 53 16:54:42 -158.755443 2.1199 BFGS: 54 16:54:42 -159.197987 2.0964 BFGS: 55 16:54:42 -159.640517 2.0725 BFGS: 56 16:54:42 -160.082986 2.0489 BFGS: 57 16:54:42 -160.525321 2.0240 BFGS: 58 16:54:43 -160.967338 1.9990 BFGS: 59 16:54:43 -161.408984 1.9734 BFGS: 60 16:54:43 -161.850251 1.9469 BFGS: 61 16:54:43 -162.290894 1.9195 BFGS: 62 16:54:43 -162.730801 1.8915 BFGS: 63 16:54:43 -163.170004 1.8671 BFGS: 64 16:54:43 -163.608510 1.8377 BFGS: 65 16:54:43 -164.046032 1.8364 BFGS: 66 16:54:43 -164.482403 1.8451 BFGS: 67 16:54:44 -164.917539 1.8520 BFGS: 68 16:54:44 -165.351353 1.8570 BFGS: 69 16:54:44 -165.783766 1.8602 BFGS: 70 16:54:44 -166.214705 1.8613 BFGS: 71 16:54:44 -166.644132 1.8607 BFGS: 72 16:54:44 -167.071971 1.8579 BFGS: 73 16:54:44 -167.498167 1.8530 BFGS: 74 16:54:44 -167.922706 1.8463 BFGS: 75 16:54:44 -168.345555 1.8371 BFGS: 76 16:54:44 -168.766664 1.8258 BFGS: 77 16:54:45 -169.186015 1.8124 BFGS: 78 16:54:45 -169.603603 1.7969 BFGS: 79 16:54:45 -170.019431 1.7793 BFGS: 80 16:54:45 -170.433510 1.7596 BFGS: 81 16:54:45 -170.845887 1.7378 BFGS: 82 16:54:45 -171.256679 1.7140 BFGS: 83 16:54:45 -171.666086 1.6882 BFGS: 84 16:54:45 -172.073979 1.6607 BFGS: 85 16:54:45 -172.480294 1.6310 BFGS: 86 16:54:45 -172.885109 1.5995 BFGS: 87 16:54:45 -173.288378 1.5662 BFGS: 88 16:54:45 -173.690159 1.5309 BFGS: 89 16:54:45 -174.090458 1.4940 BFGS: 90 16:54:46 -174.489304 1.4554 BFGS: 91 16:54:46 -174.886723 1.4152 BFGS: 92 16:54:46 -175.282735 1.4308 BFGS: 93 16:54:46 -175.677355 1.5634 BFGS: 94 16:54:46 -176.070587 1.6968 BFGS: 95 16:54:46 -176.462472 1.8308 BFGS: 96 16:54:46 -176.852962 1.9649 BFGS: 97 16:54:46 -177.242007 2.0986 BFGS: 98 16:54:46 -177.629944 2.2336 BFGS: 99 16:54:47 -178.016648 2.3652 BFGS: 100 16:54:47 -178.401759 2.4949 BFGS: 101 16:54:47 -178.785125 2.6223 BFGS: 102 16:54:47 -179.166613 2.7466 BFGS: 103 16:54:47 -179.546129 2.8672 BFGS: 104 16:54:47 -179.923458 2.9833 BFGS: 105 16:54:47 -180.298386 3.0943 BFGS: 106 16:54:47 -180.670696 3.1992 BFGS: 107 16:54:47 -181.040125 3.2974 BFGS: 108 16:54:47 -181.406396 3.3880 BFGS: 109 16:54:47 -181.769198 3.4701 BFGS: 110 16:54:47 -182.128188 3.5428 BFGS: 111 16:54:47 -182.482999 3.6053 BFGS: 112 16:54:48 -182.833246 3.6566 BFGS: 113 16:54:48 -183.178627 3.6959 BFGS: 114 16:54:48 -183.518586 3.7224 BFGS: 115 16:54:48 -183.852701 3.7353 BFGS: 116 16:54:48 -184.180531 3.7337 BFGS: 117 16:54:48 -184.501772 3.7171 BFGS: 118 16:54:49 -184.815809 3.6848 BFGS: 119 16:54:49 -185.122304 3.6364 BFGS: 120 16:54:49 -185.420890 3.5714 BFGS: 121 16:54:50 -185.711285 3.4896 BFGS: 122 16:54:50 -185.993396 3.3916 BFGS: 123 16:54:50 -186.267078 3.2759 BFGS: 124 16:54:50 -186.532601 3.1436 BFGS: 125 16:54:51 -186.790531 2.9952 BFGS: 126 16:54:51 -187.042069 2.8313 BFGS: 127 16:54:51 -187.289400 2.6528 BFGS: 128 16:54:51 -187.536557 2.4943 BFGS: 129 16:54:51 -187.791448 2.6158 BFGS: 130 16:54:52 -188.071193 2.7372 BFGS: 131 16:54:52 -188.423080 2.8556 BFGS: 132 16:54:52 -188.867248 2.8860 BFGS: 133 16:54:52 -189.454024 2.7018 BFGS: 134 16:54:52 -189.798223 2.5365 BFGS: 135 16:54:52 -190.106246 2.6468 BFGS: 136 16:54:52 -190.399465 2.7865 BFGS: 137 16:54:53 -190.683913 2.8839 BFGS: 138 16:54:53 -190.961754 2.9451 BFGS: 139 16:54:53 -191.233763 2.9746 BFGS: 140 16:54:53 -191.499981 2.9760 BFGS: 141 16:54:53 -191.760021 2.9522 BFGS: 142 16:54:53 -192.013211 2.9052 BFGS: 143 16:54:54 -192.258759 2.8376 BFGS: 144 16:54:54 -192.495603 2.7502 BFGS: 145 16:54:54 -192.722565 2.6445 BFGS: 146 16:54:54 -192.938499 2.5220 BFGS: 147 16:54:54 -193.142247 2.3839 BFGS: 148 16:54:54 -193.332656 2.2313 BFGS: 149 16:54:54 -193.508607 2.0654 BFGS: 150 16:54:55 -193.669034 1.8870 BFGS: 151 16:54:55 -193.812938 1.6971 BFGS: 152 16:54:55 -193.939372 1.4966 BFGS: 153 16:54:55 -194.047441 1.2857 BFGS: 154 16:54:55 -194.136270 1.0643 BFGS: 155 16:54:55 -194.204917 0.8310 BFGS: 156 16:54:55 -194.252286 0.5814 BFGS: 157 16:54:55 -194.275823 0.4134 BFGS: 158 16:54:55 -194.283421 0.3632 BFGS: 159 16:54:56 -194.299759 0.2774 BFGS: 160 16:54:56 -194.305421 0.2724 BFGS: 161 16:54:56 -194.308010 0.2876 BFGS: 162 16:54:56 -194.310052 0.2943 BFGS: 163 16:54:56 -194.314916 0.2869 BFGS: 164 16:54:56 -194.324512 0.2412 BFGS: 165 16:54:56 -194.340732 0.1514 BFGS: 166 16:54:56 -194.356477 0.0854 BFGS: 167 16:54:57 -194.363672 0.0686 BFGS: 168 16:54:57 -194.365155 0.0535 BFGS: 169 16:54:57 -194.365409 0.0350 BFGS: 170 16:54:57 -194.365553 0.0134 BFGS: 171 16:54:57 -194.365609 0.0030 BFGS: 172 16:54:57 -194.365619 0.0026 BFGS: 173 16:54:58 -194.365620 0.0007 BFGS: 174 16:54:58 -194.365621 0.0001 BFGS: 175 16:54:58 -194.365621 0.0000 BFGS: 176 16:54:58 -194.365621 0.0000 BFGS: 177 16:54:58 -194.365621 0.0000 BFGS: 178 16:54:58 -194.365621 0.0000 BFGS: 179 16:54:58 -194.365621 0.0000 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