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: EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 ==== 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 13:06:24 -156.629961 0.6923 BFGS: 1 13:06:24 -156.697391 0.6732 BFGS: 2 13:06:24 -156.904975 0.5884 BFGS: 3 13:06:24 -156.970602 0.5204 BFGS: 4 13:06:24 -156.996329 0.4930 BFGS: 5 13:06:24 -157.055053 0.4381 BFGS: 6 13:06:24 -157.105221 0.3893 BFGS: 7 13:06:24 -157.143729 0.3469 BFGS: 8 13:06:24 -157.170937 0.3109 BFGS: 9 13:06:24 -157.193018 0.3191 BFGS: 10 13:06:24 -157.217906 0.3552 BFGS: 11 13:06:24 -157.246953 0.3307 BFGS: 12 13:06:24 -157.277584 0.2883 BFGS: 13 13:06:24 -157.305741 0.3012 BFGS: 14 13:06:24 -157.327839 0.3128 BFGS: 15 13:06:24 -157.344097 0.3205 BFGS: 16 13:06:24 -157.359324 0.3214 BFGS: 17 13:06:24 -157.381515 0.3162 BFGS: 18 13:06:24 -157.402896 0.3054 BFGS: 19 13:06:24 -157.421388 0.2907 BFGS: 20 13:06:24 -157.438064 0.2737 BFGS: 21 13:06:24 -157.454412 0.2561 BFGS: 22 13:06:24 -157.471054 0.2442 BFGS: 23 13:06:24 -157.487910 0.2654 BFGS: 24 13:06:24 -157.504638 0.2647 BFGS: 25 13:06:24 -157.520841 0.2462 BFGS: 26 13:06:24 -157.536147 0.2131 BFGS: 27 13:06:24 -157.550228 0.2125 BFGS: 28 13:06:24 -157.562834 0.2061 BFGS: 29 13:06:24 -157.573856 0.1878 BFGS: 30 13:06:24 -157.583506 0.1537 BFGS: 31 13:06:24 -157.592779 0.1426 BFGS: 32 13:06:24 -157.601144 0.1452 BFGS: 33 13:06:24 -157.612606 0.1250 BFGS: 34 13:06:24 -157.619387 0.1162 BFGS: 35 13:06:24 -157.623763 0.1101 BFGS: 36 13:06:24 -157.627273 0.1123 BFGS: 37 13:06:24 -157.631476 0.1176 BFGS: 38 13:06:24 -157.635973 0.1232 BFGS: 39 13:06:24 -157.640536 0.1257 BFGS: 40 13:06:24 -157.644881 0.1227 BFGS: 41 13:06:24 -157.649493 0.1153 BFGS: 42 13:06:24 -157.655599 0.1463 BFGS: 43 13:06:24 -157.664449 0.1426 BFGS: 44 13:06:24 -157.673023 0.1646 BFGS: 45 13:06:24 -157.681275 0.2012 BFGS: 46 13:06:24 -157.689364 0.2193 BFGS: 47 13:06:24 -157.697438 0.2262 BFGS: 48 13:06:24 -157.705660 0.2256 BFGS: 49 13:06:24 -157.714152 0.2195 BFGS: 50 13:06:24 -157.722980 0.2089 BFGS: 51 13:06:25 -157.732190 0.1941 BFGS: 52 13:06:25 -157.741833 0.1831 BFGS: 53 13:06:25 -157.751976 0.1918 BFGS: 54 13:06:25 -157.762615 0.1968 BFGS: 55 13:06:25 -157.773450 0.2010 BFGS: 56 13:06:25 -157.784511 0.2032 BFGS: 57 13:06:25 -157.796281 0.1998 BFGS: 58 13:06:25 -157.809095 0.1926 BFGS: 59 13:06:25 -157.822659 0.2024 BFGS: 60 13:06:25 -157.837065 0.1977 BFGS: 61 13:06:25 -157.852923 0.1862 BFGS: 62 13:06:25 -157.866589 0.1901 BFGS: 63 13:06:25 -157.882723 0.1891 BFGS: 64 13:06:25 -157.893742 0.1572 BFGS: 65 13:06:25 -157.903708 0.1449 BFGS: 66 13:06:25 -157.912742 0.1620 BFGS: 67 13:06:25 -157.920083 0.1574 BFGS: 68 13:06:25 -157.931030 0.1475 BFGS: 69 13:06:25 -157.941855 0.1401 BFGS: 70 13:06:25 -157.950591 0.1103 BFGS: 71 13:06:25 -157.957127 0.1138 BFGS: 72 13:06:25 -157.961403 0.1089 BFGS: 73 13:06:25 -157.965674 0.1106 BFGS: 74 13:06:25 -157.969703 0.0849 BFGS: 75 13:06:25 -157.972649 0.0826 BFGS: 76 13:06:25 -157.974535 0.0776 BFGS: 77 13:06:25 -157.976470 0.0701 BFGS: 78 13:06:25 -157.979106 0.0653 BFGS: 79 13:06:25 -157.982009 0.0656 BFGS: 80 13:06:25 -157.984340 0.0899 BFGS: 81 13:06:25 -157.986086 0.0934 BFGS: 82 13:06:25 -157.988030 0.0752 BFGS: 83 13:06:25 -157.990661 0.0553 BFGS: 84 13:06:25 -157.993304 0.0600 BFGS: 85 13:06:25 -157.994978 0.0563 BFGS: 86 13:06:25 -157.995837 0.0485 BFGS: 87 13:06:25 -157.996512 0.0395 BFGS: 88 13:06:25 -157.997108 0.0282 BFGS: 89 13:06:25 -157.997449 0.0234 BFGS: 90 13:06:25 -157.997612 0.0188 BFGS: 91 13:06:25 -157.997739 0.0212 BFGS: 92 13:06:25 -157.997874 0.0165 BFGS: 93 13:06:25 -157.997960 0.0101 BFGS: 94 13:06:25 -157.997995 0.0083 BFGS: 95 13:06:25 -157.998013 0.0071 BFGS: 96 13:06:25 -157.998034 0.0075 BFGS: 97 13:06:25 -157.998056 0.0059 BFGS: 98 13:06:25 -157.998071 0.0047 BFGS: 99 13:06:25 -157.998080 0.0041 BFGS: 100 13:06:25 -157.998087 0.0045 BFGS: 101 13:06:25 -157.998094 0.0041 BFGS: 102 13:06:25 -157.998099 0.0029 BFGS: 103 13:06:25 -157.998101 0.0028 BFGS: 104 13:06:25 -157.998103 0.0027 BFGS: 105 13:06:25 -157.998105 0.0025 BFGS: 106 13:06:25 -157.998108 0.0023 BFGS: 107 13:06:25 -157.998111 0.0023 BFGS: 108 13:06:25 -157.998113 0.0022 BFGS: 109 13:06:25 -157.998114 0.0022 BFGS: 110 13:06:25 -157.998117 0.0024 BFGS: 111 13:06:25 -157.998121 0.0023 BFGS: 112 13:06:25 -157.998123 0.0020 BFGS: 113 13:06:25 -157.998124 0.0018 BFGS: 114 13:06:25 -157.998126 0.0016 BFGS: 115 13:06:25 -157.998127 0.0016 BFGS: 116 13:06:25 -157.998129 0.0016 BFGS: 117 13:06:25 -157.998130 0.0014 BFGS: 118 13:06:25 -157.998131 0.0013 BFGS: 119 13:06:25 -157.998131 0.0011 BFGS: 120 13:06:25 -157.998132 0.0008 BFGS: 121 13:06:25 -157.998132 0.0006 BFGS: 122 13:06:25 -157.998132 0.0005 BFGS: 123 13:06:25 -157.998132 0.0004 BFGS: 124 13:06:25 -157.998132 0.0004 BFGS: 125 13:06:25 -157.998132 0.0003 BFGS: 126 13:06:25 -157.998133 0.0003 BFGS: 127 13:06:25 -157.998133 0.0003 BFGS: 128 13:06:25 -157.998133 0.0003 BFGS: 129 13:06:25 -157.998133 0.0002 BFGS: 130 13:06:25 -157.998133 0.0002 BFGS: 131 13:06:25 -157.998133 0.0002 BFGS: 132 13:06:25 -157.998133 0.0002 BFGS: 133 13:06:25 -157.998133 0.0002 BFGS: 134 13:06:25 -157.998133 0.0002 BFGS: 135 13:06:25 -157.998133 0.0002 BFGS: 136 13:06:25 -157.998133 0.0001 BFGS: 137 13:06:25 -157.998133 0.0001 BFGS: 138 13:06:26 -157.998133 0.0001 BFGS: 139 13:06:26 -157.998133 0.0001 BFGS: 140 13:06:26 -157.998133 0.0001 BFGS: 141 13:06:26 -157.998133 0.0001 BFGS: 142 13:06:26 -157.998133 0.0001 BFGS: 143 13:06:26 -157.998133 0.0001 BFGS: 144 13:06:26 -157.998133 0.0001 BFGS: 145 13:06:26 -157.998133 0.0001 BFGS: 146 13:06:26 -157.998133 0.0001 BFGS: 147 13:06:26 -157.998133 0.0001 BFGS: 148 13:06:26 -157.998133 0.0001 BFGS: 149 13:06:26 -157.998133 0.0001 BFGS: 150 13:06:26 -157.998133 0.0001 BFGS: 151 13:06:26 -157.998133 0.0001 BFGS: 152 13:06:26 -157.998133 0.0000 BFGS: 153 13:06:26 -157.998133 0.0000 BFGS: 154 13:06:26 -157.998133 0.0000 BFGS: 155 13:06:26 -157.998133 0.0000 BFGS: 156 13:06:26 -157.998133 0.0000 BFGS: 157 13:06:26 -157.998133 0.0000 BFGS: 158 13:06:26 -157.998133 0.0000 BFGS: 159 13:06:26 -157.998133 0.0000 BFGS: 160 13:06:26 -157.998133 0.0000 BFGS: 161 13:06:26 -157.998133 0.0000 BFGS: 162 13:06:26 -157.998133 0.0000 BFGS: 163 13:06:26 -157.998133 0.0000 BFGS: 164 13:06:26 -157.998133 0.0000 BFGS: 165 13:06:26 -157.998133 0.0000 BFGS: 166 13:06:26 -157.998133 0.0000 BFGS: 167 13:06:26 -157.998133 0.0000 BFGS: 168 13:06:26 -157.998133 0.0000 BFGS: 169 13:06:26 -157.998133 0.0000 BFGS: 170 13:06:26 -157.998133 0.0000 BFGS: 171 13:06:26 -157.998133 0.0000 BFGS: 172 13:06:26 -157.998133 0.0000 BFGS: 173 13:06:26 -157.998133 0.0000 BFGS: 174 13:06:26 -157.998133 0.0000 BFGS: 175 13:06:26 -157.998133 0.0000 BFGS: 176 13:06:26 -157.998133 0.0000 BFGS: 177 13:06:26 -157.998133 0.0000 BFGS: 178 13:06:26 -157.998133 0.0000 BFGS: 179 13:06:26 -157.998133 0.0000 BFGS: 180 13:06:26 -157.998133 0.0000 BFGS: 181 13:06:26 -157.998133 0.0000 BFGS: 182 13:06:26 -157.998133 0.0000 BFGS: 183 13:06:26 -157.998133 0.0000 BFGS: 184 13:06:26 -157.998133 0.0000 BFGS: 185 13:06:26 -157.998133 0.0000 BFGS: 186 13:06:26 -157.998133 0.0000 BFGS: 187 13:06:26 -157.998133 0.0000 BFGS: 188 13:06:26 -157.998133 0.0000 BFGS: 189 13:06:26 -157.998133 0.0000 BFGS: 190 13:06:26 -157.998133 0.0000 BFGS: 191 13:06:26 -157.998133 0.0000 BFGS: 192 13:06:26 -157.998133 0.0000 BFGS: 193 13:06:26 -157.998133 0.0000 BFGS: 194 13:06:26 -157.998133 0.0000 BFGS: 195 13:06:26 -157.998133 0.0000 BFGS: 196 13:06:26 -157.998133 0.0000 BFGS: 197 13:06:26 -157.998133 0.0000 BFGS: 198 13:06:26 -157.998133 0.0000 BFGS: 199 13:06:26 -157.998133 0.0000 BFGS: 200 13:06:26 -157.998133 0.0000 BFGS: 201 13:06:26 -157.998133 0.0000 BFGS: 202 13:06:26 -157.998133 0.0000 BFGS: 203 13:06:26 -157.998133 0.0000 BFGS: 204 13:06:26 -157.998133 0.0000 BFGS: 205 13:06:26 -157.998133 0.0000 BFGS: 206 13:06:26 -157.998133 0.0000 BFGS: 207 13:06:26 -157.998133 0.0000 BFGS: 208 13:06:26 -157.998133 0.0000 BFGS: 209 13:06:26 -157.998133 0.0000 BFGS: 210 13:06:26 -157.998133 0.0000 BFGS: 211 13:06:26 -157.998133 0.0000 BFGS: 212 13:06:26 -157.998133 0.0000 BFGS: 213 13:06:26 -157.998133 0.0000 BFGS: 214 13:06:26 -157.998133 0.0000 BFGS: 215 13:06:26 -157.998133 0.0000 BFGS: 216 13:06:26 -157.998133 0.0000 BFGS: 217 13:06:26 -157.998133 0.0000 BFGS: 218 13:06:26 -157.998133 0.0000 BFGS: 219 13:06:26 -157.998133 0.0000 BFGS: 220 13:06:26 -157.998133 0.0000 BFGS: 221 13:06:26 -157.998133 0.0000 BFGS: 222 13:06:26 -157.998133 0.0000 BFGS: 223 13:06:26 -157.998133 0.0000 Minimization converged after 223 steps. Maximum force component: 8.559267265952202e-09 eV/Angstrom Maximum stress component: 1.0522995415383323e-10 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. ] [0.10656241 0.28363137 0.84503448] [0.89343759 0.71636863 0.15496552] [0.10070025 0.59281815 0.35216188] [0.89929975 0.40718185 0.64783812] [0.11958413 0.2533059 0.35527648] [0.88041587 0.7466941 0.64472352] [0.31980761 0.19980006 0.54065348] [0.68019239 0.80019994 0.45934652] [0.31968969 0.11100928 0.04271666] [0.68031031 0.88899072 0.95728334] [0.31750105 0.76695126 0.038786 ] [0.68249895 0.23304874 0.961214 ] [0.47796687 0.70611921 0.25763357] [0.52203313 0.29388079 0.74236643] [0.47970506 0.38189922 0.25487307] [0.52029494 0.61810078 0.74512693] [0.71506009 0.14256267 0.47156774] [0.28493991 0.85743733 0.52843226] [0.89400293 0.26672829 0.16230227] [0.10599707 0.73327171 0.83769773] [0.06324228 0.93234443 0.30344325] [0.93675772 0.06765557 0.69655675] [0.24701844 0.45096611 0.03813821] [0.75298156 0.54903389 0.96186179] [0.26192391 0.5230395 0.58493643] [0.73807609 0.4769605 0.41506357] [0.5611714 0.03484161 0.24930568] [0.4388286 0.96515839 0.75069432]] cellpar = Cell([[6.6206056545830885, -0.2715589968448635, 0.08452787683478608], [1.757066110015512, 7.38431459839983, -0.3675303211115604], [3.3192257521799515, 0.8261466834580165, 7.8410428692390965]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.20079637e-09 -4.10674389e-09 8.73528531e-11] [ 3.20079637e-09 4.10674389e-09 -8.73528531e-11] [ 1.41359691e-09 -5.60327829e-09 -8.55926727e-09] [-1.41359691e-09 5.60327829e-09 8.55926727e-09] [-3.83580763e-09 4.71992549e-09 7.75642814e-09] [ 3.83580763e-09 -4.71992549e-09 -7.75642814e-09] [ 5.28510205e-10 2.48566979e-09 -4.46940064e-10] [-5.28510205e-10 -2.48566979e-09 4.46940064e-10] [-2.36368546e-09 5.50947222e-10 3.08526346e-09] [ 2.36368546e-09 -5.50947222e-10 -3.08526346e-09] [ 2.21564257e-09 1.55005452e-09 1.29784970e-09] [-2.21564257e-09 -1.55005452e-09 -1.29784970e-09] [ 2.78900398e-09 8.82601419e-10 -9.02861790e-10] [-2.78900398e-09 -8.82601419e-10 9.02861790e-10] [-2.46094770e-09 -1.88483560e-09 -6.04735015e-09] [ 2.46094770e-09 1.88483560e-09 6.04735015e-09] [-3.74196378e-09 -3.13018682e-09 2.76683522e-09] [ 3.74196378e-09 3.13018682e-09 -2.76683522e-09] [-3.31347379e-09 2.25017386e-09 4.84917725e-09] [ 3.31347379e-09 -2.25017386e-09 -4.84917725e-09] [-2.00811815e-09 5.44960033e-10 6.48500881e-10] [ 2.00811815e-09 -5.44960033e-10 -6.48500881e-10] [-3.99383165e-09 -3.21714761e-09 -1.70216214e-09] [ 3.99383165e-09 3.21714761e-09 1.70216214e-09] [-3.99417013e-10 -3.66913346e-09 -7.73027748e-09] [ 3.99417013e-10 3.66913346e-09 7.73027748e-09] [ 1.37590595e-10 1.64822888e-09 -4.34763026e-10] [-1.37590595e-10 -1.64822888e-09 4.34763026e-10]] stress = [ 1.05229954e-10 -1.61710149e-11 -3.14990181e-11 3.16924523e-11 -5.07659373e-12 -3.99024659e-11] energy per atom = -5.448211476122853 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0