element(s): ['Al', 'Pd'] AFLOW prototype label: AB_hR26_148_a2f_b2f Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.732393', '0.33556832', '0.5574733', '0.84810628', '0.59879838', '0.25162269', '0.65374741', '0.096413033', '0.056906892', '0.34500705', '0.098395144', '0.75098957', '0.15501208', '0.59773116'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.88934731 0.06932761 0.66812599] [0.58436165 0.57084801 0.66726104] [0. 0. 0.5 ] [0.8901372 0.06837455 0.1667697 ] [0.58307863 0.57017978 0.16791094]] spacegroup = 148 cell = [[15.7324, 0, 0], [-7.8662, 13.624658062498, 0], [0, 0, 5.2793]] ========================================= Step Time Energy fmax BFGS: 0 16:04:58 -1020.212854 12.0962 BFGS: 1 16:04:58 -1022.539196 12.0599 BFGS: 2 16:04:58 -1024.807654 12.0197 BFGS: 3 16:04:59 -1027.068692 11.9768 BFGS: 4 16:04:59 -1029.331550 11.9383 BFGS: 5 16:04:59 -1031.599028 11.8943 BFGS: 6 16:04:59 -1033.867654 11.8512 BFGS: 7 16:04:59 -1036.125159 11.8055 BFGS: 8 16:04:59 -1038.370774 11.7560 BFGS: 9 16:04:59 -1040.603418 11.7352 BFGS: 10 16:04:59 -1042.822031 11.7307 BFGS: 11 16:04:59 -1045.024998 11.7231 BFGS: 12 16:04:59 -1047.210896 11.7119 BFGS: 13 16:04:59 -1049.378117 11.6977 BFGS: 14 16:04:59 -1051.525265 11.6812 BFGS: 15 16:04:59 -1053.650711 11.6608 BFGS: 16 16:04:59 -1055.753619 11.6377 BFGS: 17 16:04:59 -1057.833801 11.6136 BFGS: 18 16:05:00 -1059.889534 11.5828 BFGS: 19 16:05:00 -1061.919861 11.5484 BFGS: 20 16:05:00 -1063.924268 11.5105 BFGS: 21 16:05:00 -1065.902527 11.4693 BFGS: 22 16:05:00 -1067.854597 11.4248 BFGS: 23 16:05:00 -1069.780592 11.3773 BFGS: 24 16:05:00 -1071.681015 11.3271 BFGS: 25 16:05:00 -1073.555839 11.2732 BFGS: 26 16:05:00 -1075.406049 11.2148 BFGS: 27 16:05:00 -1077.232165 11.1548 BFGS: 28 16:05:00 -1079.035071 11.0920 BFGS: 29 16:05:00 -1080.814840 11.0250 BFGS: 30 16:05:00 -1082.572096 10.9555 BFGS: 31 16:05:00 -1084.307485 10.8834 BFGS: 32 16:05:00 -1086.021623 10.8089 BFGS: 33 16:05:00 -1087.715107 10.7321 BFGS: 34 16:05:00 -1089.388577 10.6533 BFGS: 35 16:05:00 -1091.042558 10.5721 BFGS: 36 16:05:01 -1092.677547 10.4889 BFGS: 37 16:05:01 -1094.294026 10.4037 BFGS: 38 16:05:01 -1095.892487 10.3178 BFGS: 39 16:05:01 -1097.473012 10.2289 BFGS: 40 16:05:01 -1099.036434 10.1381 BFGS: 41 16:05:01 -1100.583195 10.0460 BFGS: 42 16:05:01 -1102.113663 9.9519 BFGS: 43 16:05:01 -1103.628458 9.8568 BFGS: 44 16:05:01 -1105.127956 9.7595 BFGS: 45 16:05:01 -1106.612587 9.6609 BFGS: 46 16:05:01 -1108.082703 9.5605 BFGS: 47 16:05:01 -1109.538823 9.4587 BFGS: 48 16:05:01 -1110.981575 9.3565 BFGS: 49 16:05:01 -1112.412320 9.2538 BFGS: 50 16:05:01 -1113.831177 9.1481 BFGS: 51 16:05:01 -1115.238470 9.0410 BFGS: 52 16:05:01 -1116.634927 8.9329 BFGS: 53 16:05:01 -1118.021297 8.8236 BFGS: 54 16:05:02 -1119.398531 8.7132 BFGS: 55 16:05:02 -1120.768030 8.6042 BFGS: 56 16:05:02 -1122.130642 8.4918 BFGS: 57 16:05:02 -1123.487250 8.3787 BFGS: 58 16:05:02 -1124.839330 8.2654 BFGS: 59 16:05:02 -1126.187634 8.1501 BFGS: 60 16:05:02 -1127.533716 8.0352 BFGS: 61 16:05:02 -1128.878528 7.9200 BFGS: 62 16:05:02 -1130.223852 7.8023 BFGS: 63 16:05:02 -1131.569889 7.6844 BFGS: 64 16:05:02 -1132.917736 7.5668 BFGS: 65 16:05:02 -1134.267969 7.4463 BFGS: 66 16:05:02 -1135.621666 7.3248 BFGS: 67 16:05:02 -1136.979463 7.2024 BFGS: 68 16:05:02 -1138.341748 7.0787 BFGS: 69 16:05:02 -1139.709390 6.9560 BFGS: 70 16:05:02 -1141.082657 6.8308 BFGS: 71 16:05:03 -1142.460124 6.7032 BFGS: 72 16:05:03 -1143.841030 6.5740 BFGS: 73 16:05:03 -1145.225089 6.4448 BFGS: 74 16:05:03 -1146.610691 6.3120 BFGS: 75 16:05:03 -1147.997918 6.1784 BFGS: 76 16:05:03 -1149.384883 6.0416 BFGS: 77 16:05:03 -1150.771141 5.9038 BFGS: 78 16:05:03 -1152.153945 5.7622 BFGS: 79 16:05:03 -1153.533218 5.6213 BFGS: 80 16:05:03 -1154.905851 5.4746 BFGS: 81 16:05:04 -1156.270109 5.3274 BFGS: 82 16:05:04 -1157.622962 5.1750 BFGS: 83 16:05:04 -1158.962458 5.0212 BFGS: 84 16:05:04 -1160.285657 4.8647 BFGS: 85 16:05:04 -1161.590540 4.7048 BFGS: 86 16:05:04 -1162.874513 4.5413 BFGS: 87 16:05:04 -1164.134870 4.3783 BFGS: 88 16:05:04 -1165.368677 4.2075 BFGS: 89 16:05:04 -1166.574150 4.0341 BFGS: 90 16:05:05 -1167.748083 3.8577 BFGS: 91 16:05:05 -1168.888181 3.6806 BFGS: 92 16:05:05 -1169.993600 3.4987 BFGS: 93 16:05:05 -1171.062305 3.3112 BFGS: 94 16:05:05 -1172.092162 3.1211 BFGS: 95 16:05:05 -1173.081905 2.9273 BFGS: 96 16:05:05 -1174.030294 2.7305 BFGS: 97 16:05:05 -1174.934965 2.5298 BFGS: 98 16:05:05 -1175.794914 2.3259 BFGS: 99 16:05:05 -1176.608220 2.1180 BFGS: 100 16:05:05 -1177.374262 1.9028 BFGS: 101 16:05:05 -1178.089846 1.6833 BFGS: 102 16:05:05 -1178.753551 1.4581 BFGS: 103 16:05:05 -1179.362335 1.2271 BFGS: 104 16:05:05 -1179.913722 0.9890 BFGS: 105 16:05:05 -1180.402458 0.7433 BFGS: 106 16:05:05 -1180.825537 0.6117 BFGS: 107 16:05:05 -1181.176318 0.4948 BFGS: 108 16:05:06 -1181.446927 0.4354 BFGS: 109 16:05:06 -1181.624604 0.3176 BFGS: 110 16:05:06 -1181.697943 0.5688 BFGS: 111 16:05:06 -1181.707655 0.5935 BFGS: 112 16:05:06 -1181.727563 0.5855 BFGS: 113 16:05:06 -1181.777382 0.4489 BFGS: 114 16:05:06 -1181.803481 0.3809 BFGS: 115 16:05:06 -1181.821539 0.3362 BFGS: 116 16:05:06 -1181.830156 0.3030 BFGS: 117 16:05:06 -1181.836430 0.2676 BFGS: 118 16:05:06 -1181.845349 0.2108 BFGS: 119 16:05:06 -1181.853045 0.1458 BFGS: 120 16:05:06 -1181.856210 0.1055 BFGS: 121 16:05:06 -1181.857593 0.0795 BFGS: 122 16:05:06 -1181.858615 0.0530 BFGS: 123 16:05:06 -1181.859310 0.0302 BFGS: 124 16:05:06 -1181.859608 0.0171 BFGS: 125 16:05:06 -1181.859659 0.0155 BFGS: 126 16:05:06 -1181.859673 0.0153 BFGS: 127 16:05:06 -1181.859690 0.0143 BFGS: 128 16:05:07 -1181.859721 0.0100 BFGS: 129 16:05:07 -1181.859744 0.0057 BFGS: 130 16:05:07 -1181.859752 0.0019 BFGS: 131 16:05:07 -1181.859753 0.0003 BFGS: 132 16:05:07 -1181.859753 0.0001 BFGS: 133 16:05:07 -1181.859753 0.0000 BFGS: 134 16:05:07 -1181.859753 0.0000 BFGS: 135 16:05:07 -1181.859753 0.0000 BFGS: 136 16:05:07 -1181.859753 0.0000 BFGS: 137 16:05:07 -1181.859753 0.0000 Minimization converged after 137 steps. Maximum force component: 3.9009083534336294e-09 eV/Angstrom Maximum stress component: 1.9522653717590427e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[7.73448116e-33 2.64681622e-33 2.60214535e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [8.61638221e-01 5.86111267e-02 7.02421458e-01] [9.41388873e-01 8.03027094e-01 7.02421458e-01] [1.96972906e-01 1.38361779e-01 7.02421458e-01] [5.28304888e-01 3.91944460e-01 3.57547917e-02] [6.08055540e-01 1.36360428e-01 3.57547917e-02] [8.63639572e-01 4.71695112e-01 3.57547917e-02] [1.94971554e-01 7.25277793e-01 3.69088125e-01] [2.74722207e-01 4.69693761e-01 3.69088125e-01] [5.30306239e-01 8.05028446e-01 3.69088125e-01] [1.38361779e-01 9.41388873e-01 2.97578542e-01] [5.86111267e-02 1.96972906e-01 2.97578542e-01] [8.03027094e-01 8.61638221e-01 2.97578542e-01] [8.05028446e-01 2.74722207e-01 6.30911875e-01] [7.25277793e-01 5.30306239e-01 6.30911875e-01] [4.69693761e-01 1.94971554e-01 6.30911875e-01] [4.71695112e-01 6.08055540e-01 9.64245208e-01] [3.91944460e-01 8.63639572e-01 9.64245208e-01] [1.36360428e-01 5.28304888e-01 9.64245208e-01] [5.91149944e-01 5.55301490e-01 8.20573085e-01] [4.44698510e-01 3.58484542e-02 8.20573085e-01] [9.64151546e-01 4.08850056e-01 8.20573085e-01] [2.57816611e-01 8.88634823e-01 1.53906419e-01] [1.11365177e-01 3.69181788e-01 1.53906419e-01] [6.30818212e-01 7.42183389e-01 1.53906419e-01] [9.24483278e-01 2.21968157e-01 4.87239752e-01] [7.78031843e-01 7.02515121e-01 4.87239752e-01] [2.97484879e-01 7.55167224e-02 4.87239752e-01] [4.08850056e-01 4.44698510e-01 1.79426915e-01] [5.55301490e-01 9.64151546e-01 1.79426915e-01] [3.58484542e-02 5.91149944e-01 1.79426915e-01] [7.55167224e-02 7.78031843e-01 5.12760248e-01] [2.21968157e-01 2.97484879e-01 5.12760248e-01] [7.02515121e-01 9.24483278e-01 5.12760248e-01] [7.42183389e-01 1.11365177e-01 8.46093581e-01] [8.88634823e-01 6.30818212e-01 8.46093581e-01] [3.69181788e-01 2.57816611e-01 8.46093581e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [8.79591412e-01 5.23038744e-02 2.04495884e-01] [9.47696126e-01 8.27287538e-01 2.04495884e-01] [1.72712462e-01 1.20408588e-01 2.04495884e-01] [5.46258079e-01 3.85637208e-01 5.37829218e-01] [6.14362792e-01 1.60620871e-01 5.37829218e-01] [8.39379129e-01 4.53741921e-01 5.37829218e-01] [2.12924745e-01 7.18970541e-01 8.71162551e-01] [2.81029459e-01 4.93954204e-01 8.71162551e-01] [5.06045796e-01 7.87075255e-01 8.71162551e-01] [1.20408588e-01 9.47696126e-01 7.95504116e-01] [5.23038744e-02 1.72712462e-01 7.95504116e-01] [8.27287538e-01 8.79591412e-01 7.95504116e-01] [7.87075255e-01 2.81029459e-01 1.28837449e-01] [7.18970541e-01 5.06045796e-01 1.28837449e-01] [4.93954204e-01 2.12924745e-01 1.28837449e-01] [4.53741921e-01 6.14362792e-01 4.62170782e-01] [3.85637208e-01 8.39379129e-01 4.62170782e-01] [1.60620871e-01 5.46258079e-01 4.62170782e-01] [5.95776984e-01 5.68058398e-01 3.21758608e-01] [4.31941602e-01 2.77185857e-02 3.21758608e-01] [9.72281414e-01 4.04223016e-01 3.21758608e-01] [2.62443650e-01 9.01391731e-01 6.55091942e-01] [9.86082688e-02 3.61051919e-01 6.55091942e-01] [6.38948081e-01 7.37556350e-01 6.55091942e-01] [9.29110317e-01 2.34725065e-01 9.88425275e-01] [7.65274935e-01 6.94385252e-01 9.88425275e-01] [3.05614748e-01 7.08896831e-02 9.88425275e-01] [4.04223016e-01 4.31941602e-01 6.78241392e-01] [5.68058398e-01 9.72281414e-01 6.78241392e-01] [2.77185857e-02 5.95776984e-01 6.78241392e-01] [7.08896831e-02 7.65274935e-01 1.15747250e-02] [2.34725065e-01 3.05614748e-01 1.15747250e-02] [6.94385252e-01 9.29110317e-01 1.15747250e-02] [7.37556350e-01 9.86082688e-02 3.44908058e-01] [9.01391731e-01 6.38948081e-01 3.44908058e-01] [3.61051919e-01 2.62443650e-01 3.44908058e-01]] cellpar = Cell([[14.64984817906056, -9.165062001566115e-13, 1.3898022333837082e-30], [-7.324924089529486, 12.687140684652066, -1.1198421988966655e-30], [7.327953924819529e-30, -1.6474017809398646e-31, 4.959162724407545]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.56921616e-60 -5.77587049e-62 1.73870649e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.05425122e-09 1.19694580e-09 3.69131531e-10] [-2.06371108e-09 1.18056085e-09 3.69131531e-10] [ 9.45985779e-12 -2.37750664e-09 3.69131531e-10] [ 2.05425122e-09 1.19694580e-09 3.69131531e-10] [-2.06371108e-09 1.18056085e-09 3.69131531e-10] [ 9.45985779e-12 -2.37750664e-09 3.69131531e-10] [ 2.05425122e-09 1.19694580e-09 3.69131531e-10] [-2.06371108e-09 1.18056085e-09 3.69131531e-10] [ 9.45985779e-12 -2.37750664e-09 3.69131531e-10] [-2.05425122e-09 -1.19694580e-09 -3.69131531e-10] [ 2.06371108e-09 -1.18056085e-09 -3.69131531e-10] [-9.45985779e-12 2.37750664e-09 -3.69131531e-10] [-2.05425122e-09 -1.19694580e-09 -3.69131531e-10] [ 2.06371108e-09 -1.18056085e-09 -3.69131531e-10] [-9.45985779e-12 2.37750664e-09 -3.69131531e-10] [-2.05425122e-09 -1.19694580e-09 -3.69131531e-10] [ 2.06371108e-09 -1.18056085e-09 -3.69131531e-10] [-9.45985779e-12 2.37750664e-09 -3.69131531e-10] [ 2.19916897e-09 -3.23469018e-09 4.58452988e-10] [ 1.70173939e-09 3.52188128e-09 4.58452988e-10] [-3.90090835e-09 -2.87191100e-10 4.58452988e-10] [ 2.19916897e-09 -3.23469018e-09 4.58452988e-10] [ 1.70173939e-09 3.52188128e-09 4.58452988e-10] [-3.90090835e-09 -2.87191100e-10 4.58452988e-10] [ 2.19916897e-09 -3.23469018e-09 4.58452988e-10] [ 1.70173939e-09 3.52188128e-09 4.58452988e-10] [-3.90090835e-09 -2.87191100e-10 4.58452988e-10] [-2.19916897e-09 3.23469018e-09 -4.58452988e-10] [-1.70173939e-09 -3.52188128e-09 -4.58452988e-10] [ 3.90090835e-09 2.87191100e-10 -4.58452988e-10] [-2.19916897e-09 3.23469018e-09 -4.58452988e-10] [-1.70173939e-09 -3.52188128e-09 -4.58452988e-10] [ 3.90090835e-09 2.87191100e-10 -4.58452988e-10] [-2.19916897e-09 3.23469018e-09 -4.58452988e-10] [-1.70173939e-09 -3.52188128e-09 -4.58452988e-10] [ 3.90090835e-09 2.87191100e-10 -4.58452988e-10] [ 3.85223083e-30 -2.22408651e-30 1.73870649e-30] [ 1.12356733e-29 -5.56021627e-31 4.89011199e-31] [ 1.02726156e-29 -6.42663032e-43 9.74542798e-61] [-9.02042428e-10 9.80431485e-10 -1.39613312e-09] [-3.98057358e-10 -1.27140740e-09 -1.39613312e-09] [ 1.30009979e-09 2.90975916e-10 -1.39613312e-09] [-9.02042428e-10 9.80431485e-10 -1.39613312e-09] [-3.98057358e-10 -1.27140740e-09 -1.39613312e-09] [ 1.30009979e-09 2.90975916e-10 -1.39613312e-09] [-9.02042428e-10 9.80431485e-10 -1.39613312e-09] [-3.98057358e-10 -1.27140740e-09 -1.39613312e-09] [ 1.30009979e-09 2.90975916e-10 -1.39613312e-09] [ 9.02042428e-10 -9.80431485e-10 1.39613312e-09] [ 3.98057358e-10 1.27140740e-09 1.39613312e-09] [-1.30009979e-09 -2.90975916e-10 1.39613312e-09] [ 9.02042428e-10 -9.80431485e-10 1.39613312e-09] [ 3.98057358e-10 1.27140740e-09 1.39613312e-09] [-1.30009979e-09 -2.90975916e-10 1.39613312e-09] [ 9.02042428e-10 -9.80431485e-10 1.39613312e-09] [ 3.98057358e-10 1.27140740e-09 1.39613312e-09] [-1.30009979e-09 -2.90975916e-10 1.39613312e-09] [-1.25336672e-09 -1.54006924e-09 -2.91506657e-10] [ 1.96042245e-09 -3.15412801e-10 -2.91506657e-10] [-7.07055725e-10 1.85548204e-09 -2.91506657e-10] [-1.25336672e-09 -1.54006924e-09 -2.91506657e-10] [ 1.96042245e-09 -3.15412801e-10 -2.91506657e-10] [-7.07055725e-10 1.85548204e-09 -2.91506657e-10] [-1.25336672e-09 -1.54006924e-09 -2.91506657e-10] [ 1.96042245e-09 -3.15412801e-10 -2.91506657e-10] [-7.07055725e-10 1.85548204e-09 -2.91506657e-10] [ 1.25336672e-09 1.54006924e-09 2.91506657e-10] [-1.96042245e-09 3.15412801e-10 2.91506657e-10] [ 7.07055725e-10 -1.85548204e-09 2.91506657e-10] [ 1.25336672e-09 1.54006924e-09 2.91506657e-10] [-1.96042245e-09 3.15412801e-10 2.91506657e-10] [ 7.07055725e-10 -1.85548204e-09 2.91506657e-10] [ 1.25336672e-09 1.54006924e-09 2.91506657e-10] [-1.96042245e-09 3.15412801e-10 2.91506657e-10] [ 7.07055725e-10 -1.85548204e-09 2.91506657e-10]] stress = [-4.69016249e-12 -4.69016249e-12 -1.95226537e-11 1.78318244e-31 4.58084896e-42 2.18445596e-27] energy per atom = -15.152048109781868 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0