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 13:32:26 -436.565476 47.951334 BFGS: 1 13:32:27 -451.241048 43.997111 BFGS: 2 13:32:27 -459.571089 41.013383 BFGS: 3 13:32:28 -465.666728 39.146289 BFGS: 4 13:32:28 -470.849305 37.322231 BFGS: 5 13:32:29 -475.483449 35.621851 BFGS: 6 13:32:29 -479.783499 33.931150 BFGS: 7 13:32:29 -483.780975 32.455361 BFGS: 8 13:32:30 -487.497995 31.023080 BFGS: 9 13:32:30 -490.964690 29.849154 BFGS: 10 13:32:31 -494.131939 28.467125 BFGS: 11 13:32:31 -497.114059 27.238869 BFGS: 12 13:32:31 -499.922499 26.135004 BFGS: 13 13:32:32 -502.550406 25.091442 BFGS: 14 13:32:32 -504.980621 24.046352 BFGS: 15 13:32:32 -507.234716 23.122304 BFGS: 16 13:32:33 -509.369681 22.151059 BFGS: 17 13:32:33 -511.350448 21.347016 BFGS: 18 13:32:34 -513.220511 20.498334 BFGS: 19 13:32:34 -514.960865 19.708906 BFGS: 20 13:32:34 -516.582315 18.965041 BFGS: 21 13:32:35 -518.108315 18.262119 BFGS: 22 13:32:35 -519.553668 17.575154 BFGS: 23 13:32:36 -520.897123 16.938609 BFGS: 24 13:32:36 -522.154728 16.294808 BFGS: 25 13:32:36 -523.346395 15.712233 BFGS: 26 13:32:37 -524.458728 15.161021 BFGS: 27 13:32:37 -525.509269 14.574894 BFGS: 28 13:32:38 -526.503012 14.072960 BFGS: 29 13:32:38 -527.427477 13.548946 BFGS: 30 13:32:39 -528.302984 13.079325 BFGS: 31 13:32:39 -529.122750 12.605253 BFGS: 32 13:32:39 -529.896655 12.164133 BFGS: 33 13:32:40 -530.626026 11.734837 BFGS: 34 13:32:40 -531.314225 11.322420 BFGS: 35 13:32:41 -531.968267 10.935546 BFGS: 36 13:32:41 -532.586247 10.545714 BFGS: 37 13:32:42 -533.177158 10.196727 BFGS: 38 13:32:42 -533.736823 9.832459 BFGS: 39 13:32:42 -534.273054 9.515385 BFGS: 40 13:32:43 -534.783394 9.175662 BFGS: 41 13:32:43 -535.274600 8.887843 BFGS: 42 13:32:44 -535.744128 8.571345 BFGS: 43 13:32:44 -536.197599 8.301098 BFGS: 44 13:32:45 -536.633476 8.014932 BFGS: 45 13:32:45 -537.055524 7.757478 BFGS: 46 13:32:46 -537.463416 7.496308 BFGS: 47 13:32:46 -537.859567 7.253591 BFGS: 48 13:32:47 -538.244004 7.012309 BFGS: 49 13:32:47 -538.618415 6.783560 BFGS: 50 13:32:48 -538.983093 6.557480 BFGS: 51 13:32:48 -539.339075 6.342460 BFGS: 52 13:32:49 -539.686963 6.133081 BFGS: 53 13:32:49 -540.027405 5.928320 BFGS: 54 13:32:50 -540.360640 5.728450 BFGS: 55 13:32:50 -540.687231 5.535915 BFGS: 56 13:32:51 -541.007434 5.347699 BFGS: 57 13:32:51 -541.321678 5.163600 BFGS: 58 13:32:52 -541.630045 4.982683 BFGS: 59 13:32:52 -541.932822 4.808417 BFGS: 60 13:32:53 -542.230224 4.636431 BFGS: 61 13:32:54 -542.522226 4.467349 BFGS: 62 13:32:54 -542.808894 4.302244 BFGS: 63 13:32:55 -543.090213 4.138945 BFGS: 64 13:32:55 -543.366369 3.983159 BFGS: 65 13:32:55 -543.637173 3.828786 BFGS: 66 13:32:56 -543.903101 3.681891 BFGS: 67 13:32:56 -544.163527 3.528970 BFGS: 68 13:32:57 -544.418692 3.382191 BFGS: 69 13:32:57 -544.668423 3.236289 BFGS: 70 13:32:58 -544.912586 3.092598 BFGS: 71 13:32:58 -545.151087 2.950790 BFGS: 72 13:32:59 -545.383814 2.811811 BFGS: 73 13:32:59 -545.610660 2.673193 BFGS: 74 13:33:00 -545.831527 2.537796 BFGS: 75 13:33:00 -546.046462 2.404191 BFGS: 76 13:33:00 -546.255053 2.272820 BFGS: 77 13:33:01 -546.457352 2.144941 BFGS: 78 13:33:01 -546.653132 2.059287 BFGS: 79 13:33:02 -546.842427 2.065959 BFGS: 80 13:33:02 -547.024960 2.068434 BFGS: 81 13:33:02 -547.200817 2.064501 BFGS: 82 13:33:03 -547.369735 2.058758 BFGS: 83 13:33:03 -547.531734 2.045716 BFGS: 84 13:33:04 -547.686533 2.027993 BFGS: 85 13:33:04 -547.834176 2.005579 BFGS: 86 13:33:05 -547.974450 1.978517 BFGS: 87 13:33:05 -548.107370 1.946228 BFGS: 88 13:33:05 -548.232833 1.908603 BFGS: 89 13:33:06 -548.350718 1.864555 BFGS: 90 13:33:06 -548.460778 1.814146 BFGS: 91 13:33:07 -548.562959 1.758893 BFGS: 92 13:33:07 -548.657103 1.698133 BFGS: 93 13:33:07 -548.743225 1.632467 BFGS: 94 13:33:08 -548.821033 1.558219 BFGS: 95 13:33:08 -548.890523 1.481898 BFGS: 96 13:33:09 -548.951622 1.393982 BFGS: 97 13:33:09 -549.004248 1.306255 BFGS: 98 13:33:10 -549.048301 1.201914 BFGS: 99 13:33:10 -549.083785 1.101228 BFGS: 100 13:33:11 -549.110906 1.067668 BFGS: 101 13:33:11 -549.130158 1.093075 BFGS: 102 13:33:11 -549.144049 1.100687 BFGS: 103 13:33:12 -549.156930 1.069776 BFGS: 104 13:33:12 -549.195619 0.835939 BFGS: 105 13:33:13 -549.231831 0.556391 BFGS: 106 13:33:13 -549.253326 0.340996 BFGS: 107 13:33:14 -549.264860 0.316189 BFGS: 108 13:33:14 -549.269283 0.244624 BFGS: 109 13:33:15 -549.272352 0.223161 BFGS: 110 13:33:15 -549.277699 0.158756 BFGS: 111 13:33:16 -549.279870 0.166580 BFGS: 112 13:33:16 -549.281037 0.165373 BFGS: 113 13:33:16 -549.281830 0.118057 BFGS: 114 13:33:17 -549.282407 0.059785 BFGS: 115 13:33:18 -549.282673 0.032435 BFGS: 116 13:33:18 -549.282753 0.021463 BFGS: 117 13:33:18 -549.282797 0.017042 BFGS: 118 13:33:19 -549.282830 0.019222 BFGS: 119 13:33:19 -549.282859 0.018247 BFGS: 120 13:33:20 -549.282889 0.017459 BFGS: 121 13:33:20 -549.282915 0.015636 BFGS: 122 13:33:21 -549.282931 0.011640 BFGS: 123 13:33:21 -549.282940 0.007430 BFGS: 124 13:33:22 -549.282946 0.005940 BFGS: 125 13:33:22 -549.282950 0.006055 BFGS: 126 13:33:23 -549.282951 0.004619 BFGS: 127 13:33:23 -549.282952 0.001985 BFGS: 128 13:33:23 -549.282952 0.001512 BFGS: 129 13:33:24 -549.282952 0.002379 BFGS: 130 13:33:24 -549.282952 0.002772 BFGS: 131 13:33:25 -549.282953 0.002154 BFGS: 132 13:33:25 -549.282953 0.000912 BFGS: 133 13:33:26 -549.282953 0.000494 BFGS: 134 13:33:26 -549.282953 0.000366 BFGS: 135 13:33:27 -549.282953 0.000260 BFGS: 136 13:33:27 -549.282953 0.000121 BFGS: 137 13:33:28 -549.282953 0.000083 BFGS: 138 13:33:28 -549.282953 0.000076 BFGS: 139 13:33:29 -549.282953 0.000062 BFGS: 140 13:33:29 -549.282953 0.000052 BFGS: 141 13:33:30 -549.282953 0.000042 BFGS: 142 13:33:30 -549.282953 0.000029 BFGS: 143 13:33:31 -549.282953 0.000016 BFGS: 144 13:33:31 -549.282953 0.000010 BFGS: 145 13:33:32 -549.282953 0.000006 BFGS: 146 13:33:32 -549.282953 0.000005 BFGS: 147 13:33:33 -549.282953 0.000003 BFGS: 148 13:33:33 -549.282953 0.000003 BFGS: 149 13:33:34 -549.282953 0.000002 BFGS: 150 13:33:34 -549.282953 0.000002 BFGS: 151 13:33:35 -549.282953 0.000001 BFGS: 152 13:33:35 -549.282953 0.000001 BFGS: 153 13:33:36 -549.282953 0.000001 BFGS: 154 13:33:37 -549.282953 0.000001 BFGS: 155 13:33:37 -549.282953 0.000000 BFGS: 156 13:33:38 -549.282953 0.000000 BFGS: 157 13:33:38 -549.282953 0.000000 BFGS: 158 13:33:39 -549.282953 0.000000 BFGS: 159 13:33:40 -549.282953 0.000000 BFGS: 160 13:33:40 -549.282953 0.000000 BFGS: 161 13:33:41 -549.282953 0.000000 BFGS: 162 13:33:42 -549.282953 0.000000 BFGS: 163 13:33:42 -549.282953 0.000000 BFGS: 164 13:33:43 -549.282953 0.000000 BFGS: 165 13:33:44 -549.282953 0.000000 BFGS: 166 13:33:44 -549.282953 0.000000 BFGS: 167 13:33:45 -549.282953 0.000000 BFGS: 168 13:33:46 -549.282953 0.000000 BFGS: 169 13:33:47 -549.282953 0.000000 BFGS: 170 13:33:47 -549.282953 0.000000 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