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 11:39:51 -65.542227 5.393999 BFGS: 1 11:39:51 -66.473385 5.431196 BFGS: 2 11:39:51 -67.404267 5.461945 BFGS: 3 11:39:51 -68.332687 5.489189 BFGS: 4 11:39:51 -69.253324 5.513769 BFGS: 5 11:39:51 -70.159459 5.541142 BFGS: 6 11:39:51 -71.057297 5.569693 BFGS: 7 11:39:51 -71.953659 5.594398 BFGS: 8 11:39:51 -72.850837 5.617411 BFGS: 9 11:39:51 -73.748859 5.637587 BFGS: 10 11:39:51 -74.647143 5.650157 BFGS: 11 11:39:51 -75.543628 5.658256 BFGS: 12 11:39:51 -76.436903 5.662470 BFGS: 13 11:39:51 -77.356373 5.653706 BFGS: 14 11:39:51 -78.235462 5.642053 BFGS: 15 11:39:51 -79.114601 5.623992 BFGS: 16 11:39:51 -79.992391 5.602435 BFGS: 17 11:39:51 -80.868547 5.571769 BFGS: 18 11:39:51 -81.744530 5.545914 BFGS: 19 11:39:51 -82.617525 5.497016 BFGS: 20 11:39:51 -83.485980 5.438207 BFGS: 21 11:39:51 -84.348888 5.370827 BFGS: 22 11:39:51 -85.204602 5.291730 BFGS: 23 11:39:51 -86.052094 5.198843 BFGS: 24 11:39:51 -86.889919 5.094468 BFGS: 25 11:39:51 -87.715177 4.971107 BFGS: 26 11:39:51 -88.526215 4.831375 BFGS: 27 11:39:51 -89.320130 4.675964 BFGS: 28 11:39:51 -90.095288 4.504130 BFGS: 29 11:39:51 -90.848761 4.310254 BFGS: 30 11:39:51 -91.578347 4.095534 BFGS: 31 11:39:51 -92.281523 3.885824 BFGS: 32 11:39:51 -92.954457 3.754594 BFGS: 33 11:39:51 -93.595537 3.613882 BFGS: 34 11:39:51 -94.201951 3.463917 BFGS: 35 11:39:51 -94.772283 3.302768 BFGS: 36 11:39:51 -95.305140 3.129769 BFGS: 37 11:39:51 -95.800790 2.943362 BFGS: 38 11:39:51 -96.221552 2.759559 BFGS: 39 11:39:51 -96.588457 2.578169 BFGS: 40 11:39:51 -96.895737 2.402818 BFGS: 41 11:39:51 -97.195614 2.227549 BFGS: 42 11:39:51 -97.438341 2.054124 BFGS: 43 11:39:51 -97.688389 1.874229 BFGS: 44 11:39:52 -97.922026 1.692698 BFGS: 45 11:39:52 -98.162508 1.504066 BFGS: 46 11:39:52 -98.405581 1.485368 BFGS: 47 11:39:52 -98.662259 1.727363 BFGS: 48 11:39:52 -98.924204 2.025853 BFGS: 49 11:39:52 -99.196556 2.337817 BFGS: 50 11:39:52 -99.468273 2.681682 BFGS: 51 11:39:52 -99.740969 3.003839 BFGS: 52 11:39:52 -100.001154 3.309415 BFGS: 53 11:39:52 -100.247166 3.536748 BFGS: 54 11:39:52 -100.468444 3.690734 BFGS: 55 11:39:52 -100.670432 3.701381 BFGS: 56 11:39:52 -100.854621 3.723046 BFGS: 57 11:39:52 -101.041488 3.764594 BFGS: 58 11:39:52 -101.241047 3.727839 BFGS: 59 11:39:52 -101.491351 3.545830 BFGS: 60 11:39:52 -101.805255 3.683917 BFGS: 61 11:39:52 -102.164657 4.011051 BFGS: 62 11:39:52 -102.579916 3.976224 BFGS: 63 11:39:52 -102.984886 3.840359 BFGS: 64 11:39:52 -103.344567 3.406987 BFGS: 65 11:39:52 -103.603499 3.029629 BFGS: 66 11:39:52 -103.805231 2.639635 BFGS: 67 11:39:52 -103.959493 2.305546 BFGS: 68 11:39:52 -104.087758 1.980501 BFGS: 69 11:39:52 -104.191746 1.685448 BFGS: 70 11:39:52 -104.278040 1.407398 BFGS: 71 11:39:52 -104.349174 1.153733 BFGS: 72 11:39:52 -104.408045 0.918927 BFGS: 73 11:39:52 -104.456998 0.712669 BFGS: 74 11:39:52 -104.497684 0.520005 BFGS: 75 11:39:52 -104.531854 0.492879 BFGS: 76 11:39:52 -104.560968 0.496884 BFGS: 77 11:39:52 -104.586266 0.488168 BFGS: 78 11:39:52 -104.608774 0.465258 BFGS: 79 11:39:52 -104.629323 0.425451 BFGS: 80 11:39:52 -104.648492 0.365361 BFGS: 81 11:39:52 -104.666985 0.339236 BFGS: 82 11:39:52 -104.683426 0.338379 BFGS: 83 11:39:52 -104.694649 0.234861 BFGS: 84 11:39:53 -104.702626 0.109009 BFGS: 85 11:39:53 -104.705250 0.067885 BFGS: 86 11:39:53 -104.706098 0.046774 BFGS: 87 11:39:53 -104.706390 0.032746 BFGS: 88 11:39:53 -104.706575 0.019129 BFGS: 89 11:39:53 -104.706642 0.010776 BFGS: 90 11:39:53 -104.706666 0.006630 BFGS: 91 11:39:53 -104.706676 0.004790 BFGS: 92 11:39:53 -104.706681 0.004948 BFGS: 93 11:39:53 -104.706684 0.002447 BFGS: 94 11:39:53 -104.706684 0.000947 BFGS: 95 11:39:53 -104.706684 0.000772 BFGS: 96 11:39:53 -104.706684 0.000722 BFGS: 97 11:39:53 -104.706684 0.000655 BFGS: 98 11:39:53 -104.706684 0.000289 BFGS: 99 11:39:53 -104.706684 0.000065 BFGS: 100 11:39:53 -104.706684 0.000028 BFGS: 101 11:39:53 -104.706684 0.000017 BFGS: 102 11:39:53 -104.706684 0.000008 BFGS: 103 11:39:53 -104.706684 0.000003 BFGS: 104 11:39:53 -104.706684 0.000001 BFGS: 105 11:39:53 -104.706684 0.000000 BFGS: 106 11:39:53 -104.706684 0.000000 BFGS: 107 11:39:53 -104.706684 0.000000 BFGS: 108 11:39:53 -104.706684 0.000000 BFGS: 109 11:39:53 -104.706684 0.000000 BFGS: 110 11:39:53 -104.706684 0.000000 Minimization converged after 110 steps. Maximum force component: 5.107229604441895e-09 eV/Angstrom Maximum stress component: 1.08098956210227e-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 = [[1.56732655e-38 0.00000000e+00 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 1.42505912e-32 5.35701074e-01] [1.00000000e+00 6.28280665e-01 5.35701074e-01] [3.71719335e-01 3.71719335e-01 5.35701074e-01] [0.00000000e+00 2.13115048e-52 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([[7.2407905341991015, 2.763485056146178e-17, 6.877272216490734e-38], [-3.6203952670995507, 6.2707085460983105, -3.9322913831947614e-36], [4.736530786016348e-38, 3.4447051926371326e-36, 5.364949057892299]]) forces = [[-6.84527629e-48 -4.97831849e-46 -7.75347194e-10] [-7.61596877e-30 -1.33090657e-45 -2.02754779e-09] [ 1.90399219e-30 -6.59562243e-30 -2.02754779e-09] [-2.46567853e-09 -9.41038928e-27 2.33966418e-09] [ 1.23283926e-09 -2.13534024e-09 2.33966418e-09] [ 1.23283926e-09 2.13534024e-09 2.33966418e-09] [-3.07530814e-09 -1.17370721e-26 1.31927103e-09] [ 1.53765407e-09 -2.66329497e-09 1.31927103e-09] [ 1.53765407e-09 2.66329497e-09 1.31927103e-09] [-4.50899906e-47 -3.27922971e-45 -5.10722960e-09] [ 1.02397001e-47 7.44695851e-46 1.15982503e-09] [ 1.02397001e-47 7.44695851e-46 1.15982503e-09] [-8.75442204e-10 -3.34117033e-27 -5.61339056e-11] [ 4.37721102e-10 -7.58155188e-10 -5.61339056e-11] [ 4.37721102e-10 7.58155188e-10 -5.61339056e-11] [-2.15906789e-10 -8.24019396e-28 -1.06345892e-09] [ 1.07953394e-10 -1.86980764e-10 -1.06345892e-09] [ 1.07953394e-10 1.86980764e-10 -1.06345892e-09]] stress = [-1.08098956e-10 -1.08098956e-10 6.53978516e-12 3.12648934e-32 -3.12207584e-48 9.97373071e-27] energy per atom = -5.8170380236057815 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0