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 15:27:00 -65.542227 5.3940 BFGS: 1 15:27:00 -66.473385 5.4312 BFGS: 2 15:27:00 -67.404267 5.4619 BFGS: 3 15:27:00 -68.332687 5.4892 BFGS: 4 15:27:00 -69.253324 5.5138 BFGS: 5 15:27:00 -70.159459 5.5411 BFGS: 6 15:27:00 -71.057297 5.5697 BFGS: 7 15:27:00 -71.953659 5.5944 BFGS: 8 15:27:00 -72.850837 5.6174 BFGS: 9 15:27:00 -73.748859 5.6376 BFGS: 10 15:27:00 -74.647143 5.6502 BFGS: 11 15:27:00 -75.543628 5.6583 BFGS: 12 15:27:00 -76.436903 5.6625 BFGS: 13 15:27:00 -77.356373 5.6537 BFGS: 14 15:27:00 -78.235462 5.6421 BFGS: 15 15:27:00 -79.114601 5.6240 BFGS: 16 15:27:00 -79.992391 5.6024 BFGS: 17 15:27:00 -80.868547 5.5718 BFGS: 18 15:27:00 -81.744530 5.5459 BFGS: 19 15:27:00 -82.617525 5.4970 BFGS: 20 15:27:00 -83.485980 5.4382 BFGS: 21 15:27:00 -84.348888 5.3708 BFGS: 22 15:27:00 -85.204602 5.2917 BFGS: 23 15:27:00 -86.052094 5.1988 BFGS: 24 15:27:00 -86.889919 5.0945 BFGS: 25 15:27:00 -87.715177 4.9711 BFGS: 26 15:27:00 -88.526215 4.8314 BFGS: 27 15:27:00 -89.320130 4.6760 BFGS: 28 15:27:00 -90.095288 4.5041 BFGS: 29 15:27:00 -90.848761 4.3103 BFGS: 30 15:27:00 -91.578347 4.0955 BFGS: 31 15:27:00 -92.281523 3.8858 BFGS: 32 15:27:00 -92.954457 3.7546 BFGS: 33 15:27:00 -93.595537 3.6139 BFGS: 34 15:27:00 -94.201951 3.4639 BFGS: 35 15:27:00 -94.772283 3.3028 BFGS: 36 15:27:00 -95.305140 3.1298 BFGS: 37 15:27:00 -95.800790 2.9434 BFGS: 38 15:27:00 -96.221552 2.7596 BFGS: 39 15:27:00 -96.588457 2.5782 BFGS: 40 15:27:00 -96.895737 2.4028 BFGS: 41 15:27:00 -97.195614 2.2275 BFGS: 42 15:27:00 -97.438341 2.0541 BFGS: 43 15:27:00 -97.688389 1.8742 BFGS: 44 15:27:00 -97.922026 1.6927 BFGS: 45 15:27:00 -98.162508 1.5041 BFGS: 46 15:27:01 -98.405581 1.4854 BFGS: 47 15:27:01 -98.662259 1.7274 BFGS: 48 15:27:01 -98.924204 2.0259 BFGS: 49 15:27:01 -99.196556 2.3378 BFGS: 50 15:27:01 -99.468273 2.6817 BFGS: 51 15:27:01 -99.740969 3.0038 BFGS: 52 15:27:01 -100.001154 3.3094 BFGS: 53 15:27:01 -100.247166 3.5367 BFGS: 54 15:27:01 -100.468444 3.6907 BFGS: 55 15:27:01 -100.670432 3.7014 BFGS: 56 15:27:01 -100.854621 3.7230 BFGS: 57 15:27:01 -101.041488 3.7646 BFGS: 58 15:27:01 -101.241047 3.7278 BFGS: 59 15:27:01 -101.491351 3.5458 BFGS: 60 15:27:01 -101.805255 3.6839 BFGS: 61 15:27:01 -102.164657 4.0111 BFGS: 62 15:27:01 -102.579916 3.9762 BFGS: 63 15:27:01 -102.984886 3.8404 BFGS: 64 15:27:01 -103.344567 3.4070 BFGS: 65 15:27:01 -103.603499 3.0296 BFGS: 66 15:27:01 -103.805231 2.6396 BFGS: 67 15:27:01 -103.959493 2.3055 BFGS: 68 15:27:01 -104.087758 1.9805 BFGS: 69 15:27:01 -104.191746 1.6854 BFGS: 70 15:27:01 -104.278040 1.4074 BFGS: 71 15:27:01 -104.349174 1.1537 BFGS: 72 15:27:01 -104.408045 0.9189 BFGS: 73 15:27:01 -104.456998 0.7127 BFGS: 74 15:27:01 -104.497684 0.5200 BFGS: 75 15:27:01 -104.531854 0.4929 BFGS: 76 15:27:01 -104.560968 0.4969 BFGS: 77 15:27:01 -104.586266 0.4882 BFGS: 78 15:27:01 -104.608774 0.4653 BFGS: 79 15:27:01 -104.629323 0.4255 BFGS: 80 15:27:01 -104.648492 0.3654 BFGS: 81 15:27:01 -104.666985 0.3392 BFGS: 82 15:27:01 -104.683426 0.3384 BFGS: 83 15:27:01 -104.694649 0.2349 BFGS: 84 15:27:01 -104.702626 0.1090 BFGS: 85 15:27:01 -104.705250 0.0679 BFGS: 86 15:27:01 -104.706098 0.0468 BFGS: 87 15:27:01 -104.706390 0.0327 BFGS: 88 15:27:01 -104.706575 0.0191 BFGS: 89 15:27:01 -104.706642 0.0108 BFGS: 90 15:27:01 -104.706666 0.0066 BFGS: 91 15:27:01 -104.706676 0.0048 BFGS: 92 15:27:02 -104.706681 0.0049 BFGS: 93 15:27:02 -104.706684 0.0024 BFGS: 94 15:27:02 -104.706684 0.0009 BFGS: 95 15:27:02 -104.706684 0.0008 BFGS: 96 15:27:02 -104.706684 0.0007 BFGS: 97 15:27:02 -104.706684 0.0007 BFGS: 98 15:27:02 -104.706684 0.0003 BFGS: 99 15:27:02 -104.706684 0.0001 BFGS: 100 15:27:02 -104.706684 0.0000 BFGS: 101 15:27:02 -104.706684 0.0000 BFGS: 102 15:27:02 -104.706684 0.0000 BFGS: 103 15:27:02 -104.706684 0.0000 BFGS: 104 15:27:02 -104.706684 0.0000 BFGS: 105 15:27:02 -104.706684 0.0000 BFGS: 106 15:27:02 -104.706684 0.0000 BFGS: 107 15:27:02 -104.706684 0.0000 BFGS: 108 15:27:02 -104.706684 0.0000 BFGS: 109 15:27:02 -104.706684 0.0000 BFGS: 110 15:27:02 -104.706684 0.0000 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