element(s): ['Ni', 'Zr'] AFLOW prototype label: A21B8_aP29_2_a10i_4i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4261', '1.2435069', '1.3213924', '75.4139', '68.083', '75.2667', '0.099540252', '0.28170712', '0.84649221', '0.11813965', '0.55598039', '0.34904489', '0.13574087', '0.21201089', '0.34301696', '0.30370158', '0.24433286', '0.54178344', '0.31549768', '0.098317898', '0.03741441', '0.31818846', '0.74322189', '0.048109427', '0.4840127', '0.70837867', '0.27552444', '0.48514104', '0.38368075', '0.24393599', '0.71413811', '0.11281404', '0.47104911', '0.9017931', '0.24222573', '0.1525458', '0.069634681', '0.90329251', '0.31415188', '0.2507955', '0.43581667', '0.034245221', '0.24636765', '0.55852943', '0.60794556', '0.56706413', '0.038312977', '0.24666593'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr'] representative atom coordinates = [[0. 0. 0. ] [0.09954025 0.28170712 0.84649221] [0.11813965 0.55598039 0.34904489] [0.13574087 0.21201089 0.34301696] [0.30370158 0.24433286 0.54178344] [0.31549768 0.0983179 0.03741441] [0.31818846 0.74322189 0.04810943] [0.4840127 0.70837867 0.27552444] [0.48514104 0.38368075 0.24393599] [0.71413811 0.11281404 0.47104911] [0.9017931 0.24222573 0.1525458 ] [0.06963468 0.90329251 0.31415188] [0.2507955 0.43581667 0.03424522] [0.24636765 0.55852943 0.60794556] [0.56706413 0.03831298 0.24666593]] spacegroup = 2 cell = [[6.4261, 0, 0], [2.0322462675744, 7.7281600603203, 0], [3.1695259537319, 1.3776511372463, 7.7562914161772]] ========================================= Step Time Energy fmax BFGS: 0 13:06:13 -436.565476 47.9513 BFGS: 1 13:06:13 -451.241048 43.9971 BFGS: 2 13:06:13 -459.571089 41.0134 BFGS: 3 13:06:13 -465.666728 39.1463 BFGS: 4 13:06:13 -470.849305 37.3222 BFGS: 5 13:06:13 -475.483449 35.6219 BFGS: 6 13:06:13 -479.783499 33.9312 BFGS: 7 13:06:13 -483.780975 32.4554 BFGS: 8 13:06:13 -487.497995 31.0231 BFGS: 9 13:06:13 -490.964690 29.8492 BFGS: 10 13:06:13 -494.131939 28.4671 BFGS: 11 13:06:13 -497.114059 27.2389 BFGS: 12 13:06:13 -499.922499 26.1350 BFGS: 13 13:06:13 -502.550406 25.0914 BFGS: 14 13:06:13 -504.980621 24.0464 BFGS: 15 13:06:14 -507.234716 23.1223 BFGS: 16 13:06:14 -509.369681 22.1511 BFGS: 17 13:06:14 -511.350448 21.3470 BFGS: 18 13:06:14 -513.220511 20.4983 BFGS: 19 13:06:14 -514.960865 19.7089 BFGS: 20 13:06:14 -516.582315 18.9650 BFGS: 21 13:06:14 -518.108315 18.2621 BFGS: 22 13:06:14 -519.553668 17.5752 BFGS: 23 13:06:14 -520.897123 16.9386 BFGS: 24 13:06:14 -522.154728 16.2948 BFGS: 25 13:06:14 -523.346395 15.7122 BFGS: 26 13:06:14 -524.458728 15.1610 BFGS: 27 13:06:14 -525.509269 14.5749 BFGS: 28 13:06:14 -526.503012 14.0730 BFGS: 29 13:06:14 -527.427477 13.5489 BFGS: 30 13:06:14 -528.302984 13.0793 BFGS: 31 13:06:14 -529.122750 12.6053 BFGS: 32 13:06:15 -529.896655 12.1641 BFGS: 33 13:06:15 -530.626026 11.7348 BFGS: 34 13:06:15 -531.314225 11.3224 BFGS: 35 13:06:15 -531.968267 10.9355 BFGS: 36 13:06:15 -532.586247 10.5457 BFGS: 37 13:06:15 -533.177158 10.1967 BFGS: 38 13:06:15 -533.736823 9.8325 BFGS: 39 13:06:15 -534.273054 9.5154 BFGS: 40 13:06:15 -534.783394 9.1757 BFGS: 41 13:06:15 -535.274600 8.8878 BFGS: 42 13:06:15 -535.744128 8.5713 BFGS: 43 13:06:15 -536.197599 8.3011 BFGS: 44 13:06:15 -536.633476 8.0149 BFGS: 45 13:06:15 -537.055524 7.7575 BFGS: 46 13:06:16 -537.463416 7.4963 BFGS: 47 13:06:16 -537.859567 7.2536 BFGS: 48 13:06:16 -538.244004 7.0123 BFGS: 49 13:06:16 -538.618415 6.7836 BFGS: 50 13:06:16 -538.983093 6.5575 BFGS: 51 13:06:16 -539.339075 6.3425 BFGS: 52 13:06:16 -539.686963 6.1331 BFGS: 53 13:06:16 -540.027405 5.9283 BFGS: 54 13:06:16 -540.360640 5.7285 BFGS: 55 13:06:16 -540.687231 5.5359 BFGS: 56 13:06:16 -541.007434 5.3477 BFGS: 57 13:06:16 -541.321678 5.1636 BFGS: 58 13:06:16 -541.630045 4.9827 BFGS: 59 13:06:17 -541.932822 4.8084 BFGS: 60 13:06:17 -542.230224 4.6364 BFGS: 61 13:06:17 -542.522226 4.4673 BFGS: 62 13:06:17 -542.808894 4.3022 BFGS: 63 13:06:17 -543.090213 4.1389 BFGS: 64 13:06:17 -543.366369 3.9832 BFGS: 65 13:06:17 -543.637173 3.8288 BFGS: 66 13:06:18 -543.903101 3.6819 BFGS: 67 13:06:18 -544.163527 3.5290 BFGS: 68 13:06:18 -544.418692 3.3822 BFGS: 69 13:06:18 -544.668423 3.2363 BFGS: 70 13:06:18 -544.912586 3.0926 BFGS: 71 13:06:18 -545.151087 2.9508 BFGS: 72 13:06:18 -545.383814 2.8118 BFGS: 73 13:06:18 -545.610660 2.6732 BFGS: 74 13:06:18 -545.831527 2.5378 BFGS: 75 13:06:19 -546.046462 2.4042 BFGS: 76 13:06:19 -546.255053 2.2728 BFGS: 77 13:06:19 -546.457352 2.1449 BFGS: 78 13:06:19 -546.653132 2.0593 BFGS: 79 13:06:19 -546.842427 2.0660 BFGS: 80 13:06:19 -547.024960 2.0684 BFGS: 81 13:06:19 -547.200817 2.0645 BFGS: 82 13:06:19 -547.369735 2.0588 BFGS: 83 13:06:19 -547.531734 2.0457 BFGS: 84 13:06:19 -547.686533 2.0280 BFGS: 85 13:06:19 -547.834176 2.0056 BFGS: 86 13:06:19 -547.974450 1.9785 BFGS: 87 13:06:19 -548.107370 1.9462 BFGS: 88 13:06:20 -548.232833 1.9086 BFGS: 89 13:06:20 -548.350718 1.8646 BFGS: 90 13:06:20 -548.460778 1.8141 BFGS: 91 13:06:20 -548.562959 1.7589 BFGS: 92 13:06:20 -548.657103 1.6981 BFGS: 93 13:06:20 -548.743225 1.6325 BFGS: 94 13:06:20 -548.821033 1.5582 BFGS: 95 13:06:20 -548.890523 1.4819 BFGS: 96 13:06:20 -548.951622 1.3940 BFGS: 97 13:06:20 -549.004248 1.3063 BFGS: 98 13:06:20 -549.048301 1.2019 BFGS: 99 13:06:20 -549.083785 1.1012 BFGS: 100 13:06:20 -549.110906 1.0677 BFGS: 101 13:06:21 -549.130158 1.0931 BFGS: 102 13:06:21 -549.144049 1.1007 BFGS: 103 13:06:21 -549.156930 1.0698 BFGS: 104 13:06:21 -549.195619 0.8359 BFGS: 105 13:06:21 -549.231831 0.5564 BFGS: 106 13:06:21 -549.253326 0.3410 BFGS: 107 13:06:21 -549.264860 0.3162 BFGS: 108 13:06:21 -549.269283 0.2446 BFGS: 109 13:06:21 -549.272352 0.2232 BFGS: 110 13:06:21 -549.277699 0.1588 BFGS: 111 13:06:21 -549.279870 0.1666 BFGS: 112 13:06:21 -549.281037 0.1654 BFGS: 113 13:06:21 -549.281830 0.1181 BFGS: 114 13:06:21 -549.282407 0.0598 BFGS: 115 13:06:21 -549.282673 0.0324 BFGS: 116 13:06:21 -549.282753 0.0215 BFGS: 117 13:06:21 -549.282797 0.0170 BFGS: 118 13:06:21 -549.282830 0.0192 BFGS: 119 13:06:21 -549.282859 0.0182 BFGS: 120 13:06:21 -549.282889 0.0175 BFGS: 121 13:06:21 -549.282915 0.0156 BFGS: 122 13:06:21 -549.282931 0.0116 BFGS: 123 13:06:21 -549.282940 0.0074 BFGS: 124 13:06:21 -549.282946 0.0059 BFGS: 125 13:06:21 -549.282950 0.0061 BFGS: 126 13:06:21 -549.282951 0.0046 BFGS: 127 13:06:21 -549.282952 0.0020 BFGS: 128 13:06:21 -549.282952 0.0015 BFGS: 129 13:06:21 -549.282952 0.0024 BFGS: 130 13:06:21 -549.282952 0.0028 BFGS: 131 13:06:21 -549.282953 0.0022 BFGS: 132 13:06:21 -549.282953 0.0009 BFGS: 133 13:06:22 -549.282953 0.0005 BFGS: 134 13:06:22 -549.282953 0.0004 BFGS: 135 13:06:22 -549.282953 0.0003 BFGS: 136 13:06:22 -549.282953 0.0001 BFGS: 137 13:06:22 -549.282953 0.0001 BFGS: 138 13:06:22 -549.282953 0.0001 BFGS: 139 13:06:22 -549.282953 0.0001 BFGS: 140 13:06:22 -549.282953 0.0001 BFGS: 141 13:06:22 -549.282953 0.0000 BFGS: 142 13:06:22 -549.282953 0.0000 BFGS: 143 13:06:22 -549.282953 0.0000 BFGS: 144 13:06:22 -549.282953 0.0000 BFGS: 145 13:06:22 -549.282953 0.0000 BFGS: 146 13:06:22 -549.282953 0.0000 BFGS: 147 13:06:22 -549.282953 0.0000 BFGS: 148 13:06:22 -549.282953 0.0000 BFGS: 149 13:06:22 -549.282953 0.0000 BFGS: 150 13:06:22 -549.282953 0.0000 BFGS: 151 13:06:22 -549.282953 0.0000 BFGS: 152 13:06:22 -549.282953 0.0000 BFGS: 153 13:06:22 -549.282953 0.0000 BFGS: 154 13:06:22 -549.282953 0.0000 BFGS: 155 13:06:22 -549.282953 0.0000 BFGS: 156 13:06:22 -549.282953 0.0000 BFGS: 157 13:06:22 -549.282953 0.0000 BFGS: 158 13:06:23 -549.282953 0.0000 BFGS: 159 13:06:23 -549.282953 0.0000 BFGS: 160 13:06:23 -549.282953 0.0000 BFGS: 161 13:06:23 -549.282953 0.0000 BFGS: 162 13:06:23 -549.282953 0.0000 BFGS: 163 13:06:23 -549.282953 0.0000 BFGS: 164 13:06:23 -549.282953 0.0000 BFGS: 165 13:06:23 -549.282953 0.0000 BFGS: 166 13:06:23 -549.282953 0.0000 BFGS: 167 13:06:23 -549.282953 0.0000 BFGS: 168 13:06:23 -549.282953 0.0000 BFGS: 169 13:06:23 -549.282953 0.0000 BFGS: 170 13:06:23 -549.282953 0.0000 Minimization converged after 170 steps. Maximum force component: 8.029722774823176e-09 eV/Angstrom Maximum stress component: 8.352511417134676e-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', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0. 0. 0. ] [0.09322535 0.25252805 0.84730865] [0.90677465 0.74747195 0.15269135] [0.18553779 0.61122256 0.29047828] [0.81446221 0.38877744 0.70952172] [0.13739684 0.22916927 0.32009061] [0.86260316 0.77083073 0.67990939] [0.28780227 0.23381689 0.5373178 ] [0.71219773 0.76618311 0.4626822 ] [0.33401129 0.12450302 0.02147156] [0.66598871 0.87549698 0.97852844] [0.32374815 0.76261793 0.0194269 ] [0.67625185 0.23738207 0.9805731 ] [0.49749232 0.72711557 0.267597 ] [0.50250768 0.27288443 0.732403 ] [0.47731926 0.35979193 0.26736493] [0.52268074 0.64020807 0.73263507] [0.70334445 0.18364887 0.45338107] [0.29665555 0.81635113 0.54661893] [0.90423825 0.23708964 0.15072902] [0.09576175 0.76291036 0.84927098] [0.0691557 0.93312201 0.31316534] [0.9308443 0.06687799 0.68683466] [0.25536473 0.45068627 0.01370413] [0.74463527 0.54931373 0.98629587] [0.22019132 0.52267059 0.61503976] [0.77980868 0.47732941 0.38496024] [0.55513439 0.02666708 0.27646868] [0.44486561 0.97333292 0.72353132]] cellpar = Cell([[6.373719494754679, 0.06780972162147489, 0.13164179745653973], [2.100236878062392, 8.959547064796412, -0.38745844728837486], [3.3118080766428633, 1.182264685081882, 7.751135192576006]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.14557015e-09 4.44946881e-10 -5.38336359e-10] [-1.14557015e-09 -4.44946881e-10 5.38336359e-10] [-1.09535442e-09 -1.42525568e-11 -1.23553913e-09] [ 1.09535442e-09 1.42525568e-11 1.23553913e-09] [ 1.49023397e-09 -9.05920175e-10 -4.33502695e-10] [-1.49023397e-09 9.05920175e-10 4.33502695e-10] [-7.13584839e-10 -9.45578342e-10 3.82903642e-10] [ 7.13584839e-10 9.45578342e-10 -3.82903642e-10] [ 1.60862108e-09 1.24418280e-09 2.88663228e-10] [-1.60862108e-09 -1.24418280e-09 -2.88663228e-10] [-6.75970033e-10 4.83487542e-10 7.39601887e-11] [ 6.75970033e-10 -4.83487542e-10 -7.39601887e-11] [ 6.71437626e-11 -8.82844159e-10 1.58572197e-09] [-6.71437626e-11 8.82844159e-10 -1.58572197e-09] [ 3.03240029e-09 -7.95563437e-10 -9.93368212e-11] [-3.03240029e-09 7.95563437e-10 9.93368212e-11] [ 8.69363023e-12 5.55856262e-10 -5.95165532e-10] [-8.69363023e-12 -5.55856262e-10 5.95165532e-10] [ 1.11120771e-09 5.03296037e-10 1.55064794e-09] [-1.11120771e-09 -5.03296037e-10 -1.55064794e-09] [-6.87508195e-10 -1.89368258e-09 -4.31640594e-10] [ 6.87508195e-10 1.89368258e-09 4.31640594e-10] [ 3.46228708e-10 -2.21061478e-09 3.10225978e-10] [-3.46228708e-10 2.21061478e-09 -3.10225978e-10] [ 8.02972277e-09 3.41417022e-09 3.68125055e-09] [-8.02972277e-09 -3.41417022e-09 -3.68125055e-09] [-9.19004597e-12 5.49602402e-10 6.83226057e-10] [ 9.19004597e-12 -5.49602402e-10 -6.83226057e-10]] stress = [ 8.35251142e-11 -3.08680824e-11 -5.53650795e-11 6.10076049e-11 3.68232079e-11 -2.50515940e-11] energy per atom = -18.940791478317422 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0