element(s): ['Ni', 'Zr'] AFLOW prototype label: A10B7_oC68_64_f2g_adef Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'y4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3561', '0.738534', '0.73816981', '0.30890687', '0.25133375', '0.1057578', '0.39604874', '0.31427782', '0.18679863', '0.64591244', '0.50712891', '0.20712817', '0.85407924', '0.79237792', '0.0063713943'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr'] representative atom coordinates = [[0. 0.1057578 0.39604874] [0.14591244 0.00712891 0.20712817] [0.35407924 0.29237792 0.00637139] [0. 0. 0. ] [0.30890687 0. 0. ] [0.25 0.25133375 0.25 ] [0. 0.31427782 0.18679863]] spacegroup = 64 cell = [[12.3561, 0, 0], [0, 9.1254, 0], [0, 0, 9.1209]] ========================================= Step Time Energy fmax BFGS: 0 12:35:22 -1033.836543 51.6589 BFGS: 1 12:35:22 -1045.511441 50.2847 BFGS: 2 12:35:22 -1054.149333 49.0896 BFGS: 3 12:35:22 -1062.399323 48.0839 BFGS: 4 12:35:22 -1070.553044 47.0085 BFGS: 5 12:35:23 -1078.830479 45.9865 BFGS: 6 12:35:23 -1086.936858 44.9118 BFGS: 7 12:35:23 -1094.993266 43.9617 BFGS: 8 12:35:23 -1103.074253 42.8082 BFGS: 9 12:35:23 -1110.962298 42.0176 BFGS: 10 12:35:23 -1118.971129 40.9175 BFGS: 11 12:35:23 -1126.936219 39.8935 BFGS: 12 12:35:23 -1134.886813 38.9186 BFGS: 13 12:35:23 -1142.886521 37.8784 BFGS: 14 12:35:23 -1150.782826 36.8258 BFGS: 15 12:35:23 -1158.714278 35.8427 BFGS: 16 12:35:23 -1166.469237 34.7462 BFGS: 17 12:35:23 -1174.046829 33.7059 BFGS: 18 12:35:24 -1181.309565 32.8467 BFGS: 19 12:35:24 -1188.191488 32.0405 BFGS: 20 12:35:24 -1194.652606 31.2702 BFGS: 21 12:35:24 -1200.689597 30.5262 BFGS: 22 12:35:24 -1206.336720 29.8126 BFGS: 23 12:35:24 -1211.627649 29.1163 BFGS: 24 12:35:24 -1216.601248 28.4379 BFGS: 25 12:35:24 -1221.296797 27.7756 BFGS: 26 12:35:24 -1225.747670 27.1293 BFGS: 27 12:35:24 -1229.986608 26.4955 BFGS: 28 12:35:24 -1234.031318 25.8707 BFGS: 29 12:35:24 -1237.903549 25.2546 BFGS: 30 12:35:24 -1241.623040 24.6489 BFGS: 31 12:35:24 -1245.200501 24.0535 BFGS: 32 12:35:25 -1248.647786 23.4649 BFGS: 33 12:35:25 -1251.975223 22.8862 BFGS: 34 12:35:25 -1255.189422 22.3131 BFGS: 35 12:35:25 -1258.288517 21.7521 BFGS: 36 12:35:25 -1261.283373 21.1966 BFGS: 37 12:35:25 -1264.180544 20.6503 BFGS: 38 12:35:25 -1266.985727 20.1111 BFGS: 39 12:35:25 -1269.705561 19.5780 BFGS: 40 12:35:25 -1272.344256 19.0550 BFGS: 41 12:35:25 -1274.905646 18.5343 BFGS: 42 12:35:25 -1277.393050 18.0189 BFGS: 43 12:35:25 -1279.809078 17.5101 BFGS: 44 12:35:26 -1282.155199 17.0062 BFGS: 45 12:35:26 -1284.433955 16.5099 BFGS: 46 12:35:26 -1286.648171 16.0188 BFGS: 47 12:35:26 -1288.797393 15.5326 BFGS: 48 12:35:26 -1290.884051 15.0529 BFGS: 49 12:35:26 -1292.909423 14.5795 BFGS: 50 12:35:26 -1294.874531 14.1058 BFGS: 51 12:35:26 -1296.779060 13.6396 BFGS: 52 12:35:26 -1298.624312 13.1778 BFGS: 53 12:35:26 -1300.411572 12.7256 BFGS: 54 12:35:26 -1302.141390 12.2722 BFGS: 55 12:35:26 -1303.813279 11.8265 BFGS: 56 12:35:27 -1305.428827 11.3862 BFGS: 57 12:35:27 -1306.987401 10.9482 BFGS: 58 12:35:27 -1308.489675 10.5139 BFGS: 59 12:35:27 -1309.936114 10.1056 BFGS: 60 12:35:27 -1311.326501 9.7103 BFGS: 61 12:35:27 -1312.661999 9.3182 BFGS: 62 12:35:27 -1313.943070 8.9299 BFGS: 63 12:35:28 -1315.169300 8.5442 BFGS: 64 12:35:28 -1316.341843 8.1616 BFGS: 65 12:35:28 -1317.461246 7.7899 BFGS: 66 12:35:28 -1318.528303 7.4150 BFGS: 67 12:35:28 -1319.543145 7.0443 BFGS: 68 12:35:29 -1320.505410 6.6740 BFGS: 69 12:35:29 -1321.416529 6.3136 BFGS: 70 12:35:29 -1322.278388 5.9516 BFGS: 71 12:35:29 -1323.088193 5.5933 BFGS: 72 12:35:29 -1323.847144 5.2342 BFGS: 73 12:35:30 -1324.555123 4.8778 BFGS: 74 12:35:30 -1325.212405 4.5242 BFGS: 75 12:35:30 -1325.819427 4.1745 BFGS: 76 12:35:30 -1326.375927 3.8268 BFGS: 77 12:35:30 -1326.882766 3.4822 BFGS: 78 12:35:31 -1327.339755 3.1416 BFGS: 79 12:35:31 -1327.747896 2.8022 BFGS: 80 12:35:31 -1328.106873 2.4675 BFGS: 81 12:35:31 -1328.417531 2.1329 BFGS: 82 12:35:31 -1328.679278 1.7982 BFGS: 83 12:35:31 -1328.892156 1.4642 BFGS: 84 12:35:32 -1329.054066 1.1351 BFGS: 85 12:35:32 -1329.165053 0.8187 BFGS: 86 12:35:32 -1329.229084 0.5120 BFGS: 87 12:35:32 -1329.251172 0.2234 BFGS: 88 12:35:32 -1329.252285 0.1929 BFGS: 89 12:35:32 -1329.257044 0.1671 BFGS: 90 12:35:32 -1329.262873 0.1681 BFGS: 91 12:35:33 -1329.268489 0.1075 BFGS: 92 12:35:33 -1329.270407 0.0397 BFGS: 93 12:35:33 -1329.270658 0.0152 BFGS: 94 12:35:33 -1329.270690 0.0129 BFGS: 95 12:35:33 -1329.270715 0.0092 BFGS: 96 12:35:33 -1329.270742 0.0078 BFGS: 97 12:35:34 -1329.270753 0.0059 BFGS: 98 12:35:34 -1329.270756 0.0048 BFGS: 99 12:35:34 -1329.270758 0.0044 BFGS: 100 12:35:34 -1329.270760 0.0041 BFGS: 101 12:35:34 -1329.270763 0.0032 BFGS: 102 12:35:34 -1329.270765 0.0020 BFGS: 103 12:35:34 -1329.270765 0.0016 BFGS: 104 12:35:35 -1329.270766 0.0013 BFGS: 105 12:35:35 -1329.270766 0.0008 BFGS: 106 12:35:35 -1329.270767 0.0003 BFGS: 107 12:35:35 -1329.270767 0.0001 BFGS: 108 12:35:35 -1329.270767 0.0001 BFGS: 109 12:35:35 -1329.270767 0.0000 BFGS: 110 12:35:35 -1329.270767 0.0000 BFGS: 111 12:35:36 -1329.270767 0.0000 BFGS: 112 12:35:36 -1329.270767 0.0000 BFGS: 113 12:35:36 -1329.270767 0.0000 BFGS: 114 12:35:36 -1329.270767 0.0000 BFGS: 115 12:35:36 -1329.270767 0.0000 BFGS: 116 12:35:37 -1329.270767 0.0000 BFGS: 117 12:35:37 -1329.270767 0.0000 BFGS: 118 12:35:37 -1329.270767 0.0000 BFGS: 119 12:35:37 -1329.270767 0.0000 BFGS: 120 12:35:37 -1329.270767 0.0000 BFGS: 121 12:35:37 -1329.270767 0.0000 BFGS: 122 12:35:37 -1329.270767 0.0000 Minimization converged after 122 steps. Maximum force component: 6.51524169052707e-09 eV/Angstrom Maximum stress component: 4.4399008768277455e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 8.86560135e-02 4.19030421e-01] [0.00000000e+00 4.11343986e-01 9.19030421e-01] [4.95138043e-33 5.88656014e-01 8.09695792e-02] [3.04376322e-33 9.11343986e-01 5.80969579e-01] [5.00000000e-01 5.88656014e-01 4.19030421e-01] [5.00000000e-01 9.11343986e-01 9.19030421e-01] [5.00000000e-01 8.86560135e-02 8.09695792e-02] [5.00000000e-01 4.11343986e-01 5.80969579e-01] [1.26789799e-01 3.36035512e-02 2.35617929e-01] [8.73210201e-01 4.66396449e-01 7.35617929e-01] [8.73210201e-01 5.33603551e-01 2.64382071e-01] [1.26789799e-01 9.66396449e-01 7.64382071e-01] [6.26789799e-01 5.33603551e-01 2.35617929e-01] [3.73210201e-01 9.66396449e-01 7.35617929e-01] [3.73210201e-01 3.36035512e-02 2.64382071e-01] [6.26789799e-01 4.66396449e-01 7.64382071e-01] [8.73210201e-01 9.66396449e-01 7.64382071e-01] [1.26789799e-01 5.33603551e-01 2.64382071e-01] [1.26789799e-01 4.66396449e-01 7.35617929e-01] [8.73210201e-01 3.36035512e-02 2.35617929e-01] [3.73210201e-01 4.66396449e-01 7.64382071e-01] [6.26789799e-01 3.36035512e-02 2.64382071e-01] [6.26789799e-01 9.66396449e-01 7.35617929e-01] [3.73210201e-01 5.33603551e-01 2.35617929e-01] [3.71416128e-01 2.65007751e-01 1.14978590e-02] [6.28583872e-01 2.34992249e-01 5.11497859e-01] [6.28583872e-01 7.65007751e-01 4.88502141e-01] [3.71416128e-01 7.34992249e-01 9.88502141e-01] [8.71416128e-01 7.65007751e-01 1.14978590e-02] [1.28583872e-01 7.34992249e-01 5.11497859e-01] [1.28583872e-01 2.65007751e-01 4.88502141e-01] [8.71416128e-01 2.34992249e-01 9.88502141e-01] [6.28583872e-01 7.34992249e-01 9.88502141e-01] [3.71416128e-01 7.65007751e-01 4.88502141e-01] [3.71416128e-01 2.34992249e-01 5.11497859e-01] [6.28583872e-01 2.65007751e-01 1.14978590e-02] [1.28583872e-01 2.34992249e-01 9.88502141e-01] [8.71416128e-01 2.65007751e-01 4.88502141e-01] [8.71416128e-01 7.34992249e-01 5.11497859e-01] [1.28583872e-01 7.65007751e-01 1.14978590e-02] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.72558700e-53 5.00000000e-01] [2.74416451e-01 0.00000000e+00 8.89724573e-37] [7.25583549e-01 5.00000000e-01 5.00000000e-01] [7.74416451e-01 5.00000000e-01 9.13959098e-37] [2.25583549e-01 0.00000000e+00 5.00000000e-01] [7.25583549e-01 2.15756035e-36 0.00000000e+00] [2.74416451e-01 5.00000000e-01 5.00000000e-01] [2.25583549e-01 5.00000000e-01 0.00000000e+00] [7.74416451e-01 6.05377797e-36 5.00000000e-01] [2.50000000e-01 2.71449809e-01 2.50000000e-01] [7.50000000e-01 2.28550191e-01 7.50000000e-01] [7.50000000e-01 7.71449809e-01 2.50000000e-01] [2.50000000e-01 7.28550191e-01 7.50000000e-01] [7.50000000e-01 7.28550191e-01 7.50000000e-01] [2.50000000e-01 7.71449809e-01 2.50000000e-01] [2.50000000e-01 2.28550191e-01 7.50000000e-01] [7.50000000e-01 2.71449809e-01 2.50000000e-01] [2.92153394e-33 2.97651194e-01 2.14719995e-01] [2.47367735e-33 2.02348806e-01 7.14719995e-01] [0.00000000e+00 7.97651194e-01 2.85280005e-01] [0.00000000e+00 7.02348806e-01 7.85280005e-01] [5.00000000e-01 7.97651194e-01 2.14719995e-01] [5.00000000e-01 7.02348806e-01 7.14719995e-01] [5.00000000e-01 2.97651194e-01 2.85280005e-01] [5.00000000e-01 2.02348806e-01 7.85280005e-01]] cellpar = Cell([[12.971156907174159, 8.20840692577456e-37, 0.0], [-5.836743303962113e-36, 9.680635897965784, 0.0], [0.0, 0.0, 9.690955850295618]]) forces = [[ 5.11621929e-30 -3.69165583e-09 -2.92203456e-09] [-2.22580910e-45 3.69165583e-09 -2.92203456e-09] [-5.11621929e-30 -3.69165583e-09 2.92203456e-09] [-2.22580910e-45 3.69165583e-09 2.92203456e-09] [ 2.55810964e-30 -3.69165583e-09 -2.92203456e-09] [ 3.19763706e-31 3.69165583e-09 -2.92203456e-09] [-5.43598300e-30 -3.69165583e-09 2.92203456e-09] [ 2.55810964e-30 3.69165583e-09 2.92203456e-09] [-3.33374687e-09 2.16616210e-10 -8.07203735e-10] [ 3.33374687e-09 -2.16616210e-10 -8.07203735e-10] [ 3.33374687e-09 2.16616210e-10 8.07203735e-10] [-3.33374687e-09 -2.16616210e-10 8.07203735e-10] [-3.33374687e-09 2.16616210e-10 -8.07203735e-10] [ 3.33374687e-09 -2.16616210e-10 -8.07203735e-10] [ 3.33374687e-09 2.16616210e-10 8.07203735e-10] [-3.33374687e-09 -2.16616210e-10 8.07203735e-10] [ 3.33374687e-09 -2.16616210e-10 8.07203735e-10] [-3.33374687e-09 2.16616210e-10 8.07203735e-10] [-3.33374687e-09 -2.16616210e-10 -8.07203735e-10] [ 3.33374687e-09 2.16616210e-10 -8.07203735e-10] [ 3.33374687e-09 -2.16616210e-10 8.07203735e-10] [-3.33374687e-09 2.16616210e-10 8.07203735e-10] [-3.33374687e-09 -2.16616210e-10 -8.07203735e-10] [ 3.33374687e-09 2.16616210e-10 -8.07203735e-10] [ 6.51524169e-09 2.10930245e-10 1.21779215e-09] [-6.51524169e-09 -2.10930245e-10 1.21779215e-09] [-6.51524169e-09 2.10930245e-10 -1.21779215e-09] [ 6.51524169e-09 -2.10930245e-10 -1.21779215e-09] [ 6.51524169e-09 2.10930245e-10 1.21779215e-09] [-6.51524169e-09 -2.10930245e-10 1.21779215e-09] [-6.51524169e-09 2.10930245e-10 -1.21779215e-09] [ 6.51524169e-09 -2.10930245e-10 -1.21779215e-09] [-6.51524169e-09 -2.10930245e-10 -1.21779215e-09] [ 6.51524169e-09 2.10930245e-10 -1.21779215e-09] [ 6.51524169e-09 -2.10930245e-10 1.21779215e-09] [-6.51524169e-09 2.10930245e-10 1.21779215e-09] [-6.51524169e-09 -2.10930245e-10 -1.21779215e-09] [ 6.51524169e-09 2.10930245e-10 -1.21779215e-09] [ 6.51524169e-09 -2.10930245e-10 1.21779215e-09] [-6.51524169e-09 2.10930245e-10 1.21779215e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.73698377e-09 2.36483790e-46 -9.55602026e-31] [-3.73698377e-09 -2.36483790e-46 0.00000000e+00] [ 3.73698377e-09 2.36483790e-46 -9.55602026e-31] [-3.73698377e-09 -2.36483790e-46 -1.91120405e-30] [-3.73698377e-09 -2.36483790e-46 9.55602026e-31] [ 3.73698377e-09 2.36483790e-46 0.00000000e+00] [-3.73698377e-09 -2.36483790e-46 9.55602026e-31] [ 3.73698377e-09 2.36483790e-46 1.91120405e-30] [-6.39527411e-31 5.36301892e-09 -1.91120405e-30] [ 5.11621929e-30 -5.36301892e-09 0.00000000e+00] [-3.23352361e-45 5.36301892e-09 -1.91120405e-30] [ 5.59086854e-30 -5.36301892e-09 0.00000000e+00] [ 3.23352361e-45 -5.36301892e-09 1.31395279e-30] [-5.11621929e-30 5.36301892e-09 0.00000000e+00] [ 3.23352361e-45 -5.36301892e-09 1.91120405e-30] [-5.11621929e-30 5.36301892e-09 0.00000000e+00] [ 5.11621929e-30 4.00053275e-09 1.90524064e-09] [ 5.11621929e-30 -4.00053275e-09 1.90524064e-09] [-5.11621929e-30 4.00053275e-09 -1.90524064e-09] [-5.11621929e-30 -4.00053275e-09 -1.90524064e-09] [ 1.91858223e-30 4.00053275e-09 1.90524064e-09] [ 2.23834594e-30 -4.00053275e-09 1.90524064e-09] [-2.23834594e-30 4.00053275e-09 -1.90524064e-09] [-2.23834594e-30 -4.00053275e-09 -1.90524064e-09]] stress = [-3.47432029e-11 4.43990088e-11 3.51356853e-12 0.00000000e+00 0.00000000e+00 1.57057197e-33] energy per atom = -19.548099508805855 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0