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 12:44:59 -156.629961 0.692255 BFGS: 1 12:44:59 -156.697391 0.673190 BFGS: 2 12:45:00 -156.904975 0.588366 BFGS: 3 12:45:00 -156.970602 0.520362 BFGS: 4 12:45:00 -156.996329 0.493045 BFGS: 5 12:45:00 -157.055053 0.438143 BFGS: 6 12:45:00 -157.105221 0.389337 BFGS: 7 12:45:00 -157.143729 0.346856 BFGS: 8 12:45:00 -157.170937 0.310911 BFGS: 9 12:45:00 -157.193018 0.319060 BFGS: 10 12:45:00 -157.217906 0.355186 BFGS: 11 12:45:00 -157.246953 0.330729 BFGS: 12 12:45:00 -157.277584 0.288344 BFGS: 13 12:45:00 -157.305741 0.301192 BFGS: 14 12:45:00 -157.327839 0.312810 BFGS: 15 12:45:00 -157.344097 0.320525 BFGS: 16 12:45:00 -157.359324 0.321438 BFGS: 17 12:45:00 -157.381515 0.316237 BFGS: 18 12:45:01 -157.402896 0.305394 BFGS: 19 12:45:01 -157.421388 0.290682 BFGS: 20 12:45:01 -157.438064 0.273733 BFGS: 21 12:45:01 -157.454412 0.256066 BFGS: 22 12:45:01 -157.471054 0.244222 BFGS: 23 12:45:01 -157.487910 0.265446 BFGS: 24 12:45:01 -157.504638 0.264688 BFGS: 25 12:45:01 -157.520841 0.246190 BFGS: 26 12:45:01 -157.536147 0.213131 BFGS: 27 12:45:01 -157.550228 0.212518 BFGS: 28 12:45:01 -157.562834 0.206103 BFGS: 29 12:45:01 -157.573856 0.187805 BFGS: 30 12:45:01 -157.583506 0.153692 BFGS: 31 12:45:01 -157.592779 0.142628 BFGS: 32 12:45:01 -157.601144 0.145164 BFGS: 33 12:45:01 -157.612606 0.124957 BFGS: 34 12:45:01 -157.619387 0.116173 BFGS: 35 12:45:01 -157.623763 0.110147 BFGS: 36 12:45:01 -157.627273 0.112349 BFGS: 37 12:45:01 -157.631476 0.117556 BFGS: 38 12:45:01 -157.635973 0.123211 BFGS: 39 12:45:01 -157.640536 0.125691 BFGS: 40 12:45:01 -157.644881 0.122718 BFGS: 41 12:45:02 -157.649493 0.115254 BFGS: 42 12:45:02 -157.655599 0.146323 BFGS: 43 12:45:02 -157.664449 0.142587 BFGS: 44 12:45:02 -157.673023 0.164606 BFGS: 45 12:45:02 -157.681275 0.201154 BFGS: 46 12:45:02 -157.689364 0.219311 BFGS: 47 12:45:02 -157.697438 0.226173 BFGS: 48 12:45:02 -157.705660 0.225607 BFGS: 49 12:45:02 -157.714152 0.219516 BFGS: 50 12:45:02 -157.722980 0.208865 BFGS: 51 12:45:02 -157.732190 0.194126 BFGS: 52 12:45:02 -157.741833 0.183069 BFGS: 53 12:45:03 -157.751976 0.191785 BFGS: 54 12:45:03 -157.762615 0.196833 BFGS: 55 12:45:03 -157.773450 0.200962 BFGS: 56 12:45:03 -157.784511 0.203216 BFGS: 57 12:45:03 -157.796281 0.199828 BFGS: 58 12:45:03 -157.809095 0.192629 BFGS: 59 12:45:03 -157.822659 0.202353 BFGS: 60 12:45:04 -157.837065 0.197695 BFGS: 61 12:45:04 -157.852923 0.186181 BFGS: 62 12:45:04 -157.866589 0.190068 BFGS: 63 12:45:04 -157.882723 0.189068 BFGS: 64 12:45:04 -157.893742 0.157200 BFGS: 65 12:45:04 -157.903708 0.144906 BFGS: 66 12:45:04 -157.912742 0.162039 BFGS: 67 12:45:04 -157.920083 0.157387 BFGS: 68 12:45:04 -157.931030 0.147504 BFGS: 69 12:45:04 -157.941855 0.140087 BFGS: 70 12:45:04 -157.950591 0.110272 BFGS: 71 12:45:04 -157.957127 0.113780 BFGS: 72 12:45:04 -157.961403 0.108877 BFGS: 73 12:45:04 -157.965674 0.110600 BFGS: 74 12:45:05 -157.969703 0.084931 BFGS: 75 12:45:05 -157.972649 0.082551 BFGS: 76 12:45:05 -157.974535 0.077624 BFGS: 77 12:45:05 -157.976470 0.070127 BFGS: 78 12:45:05 -157.979106 0.065306 BFGS: 79 12:45:05 -157.982009 0.065624 BFGS: 80 12:45:05 -157.984340 0.089923 BFGS: 81 12:45:05 -157.986086 0.093364 BFGS: 82 12:45:05 -157.988030 0.075162 BFGS: 83 12:45:05 -157.990661 0.055316 BFGS: 84 12:45:05 -157.993304 0.059959 BFGS: 85 12:45:05 -157.994978 0.056320 BFGS: 86 12:45:05 -157.995837 0.048452 BFGS: 87 12:45:05 -157.996512 0.039532 BFGS: 88 12:45:06 -157.997108 0.028161 BFGS: 89 12:45:06 -157.997449 0.023417 BFGS: 90 12:45:06 -157.997612 0.018772 BFGS: 91 12:45:06 -157.997739 0.021243 BFGS: 92 12:45:06 -157.997874 0.016544 BFGS: 93 12:45:06 -157.997960 0.010057 BFGS: 94 12:45:06 -157.997995 0.008295 BFGS: 95 12:45:06 -157.998013 0.007053 BFGS: 96 12:45:06 -157.998034 0.007540 BFGS: 97 12:45:06 -157.998056 0.005934 BFGS: 98 12:45:06 -157.998071 0.004722 BFGS: 99 12:45:06 -157.998080 0.004056 BFGS: 100 12:45:06 -157.998087 0.004546 BFGS: 101 12:45:06 -157.998094 0.004061 BFGS: 102 12:45:07 -157.998099 0.002884 BFGS: 103 12:45:07 -157.998101 0.002800 BFGS: 104 12:45:07 -157.998103 0.002697 BFGS: 105 12:45:07 -157.998105 0.002539 BFGS: 106 12:45:07 -157.998108 0.002334 BFGS: 107 12:45:07 -157.998111 0.002261 BFGS: 108 12:45:07 -157.998113 0.002227 BFGS: 109 12:45:07 -157.998114 0.002160 BFGS: 110 12:45:07 -157.998117 0.002381 BFGS: 111 12:45:07 -157.998121 0.002336 BFGS: 112 12:45:07 -157.998123 0.001973 BFGS: 113 12:45:07 -157.998124 0.001794 BFGS: 114 12:45:07 -157.998126 0.001597 BFGS: 115 12:45:08 -157.998127 0.001587 BFGS: 116 12:45:08 -157.998129 0.001605 BFGS: 117 12:45:08 -157.998130 0.001423 BFGS: 118 12:45:08 -157.998131 0.001251 BFGS: 119 12:45:08 -157.998131 0.001093 BFGS: 120 12:45:08 -157.998132 0.000843 BFGS: 121 12:45:08 -157.998132 0.000556 BFGS: 122 12:45:08 -157.998132 0.000454 BFGS: 123 12:45:08 -157.998132 0.000430 BFGS: 124 12:45:09 -157.998132 0.000380 BFGS: 125 12:45:09 -157.998132 0.000290 BFGS: 126 12:45:09 -157.998133 0.000282 BFGS: 127 12:45:09 -157.998133 0.000257 BFGS: 128 12:45:09 -157.998133 0.000258 BFGS: 129 12:45:09 -157.998133 0.000249 BFGS: 130 12:45:09 -157.998133 0.000239 BFGS: 131 12:45:09 -157.998133 0.000209 BFGS: 132 12:45:09 -157.998133 0.000186 BFGS: 133 12:45:09 -157.998133 0.000171 BFGS: 134 12:45:09 -157.998133 0.000168 BFGS: 135 12:45:09 -157.998133 0.000152 BFGS: 136 12:45:09 -157.998133 0.000138 BFGS: 137 12:45:10 -157.998133 0.000138 BFGS: 138 12:45:10 -157.998133 0.000134 BFGS: 139 12:45:10 -157.998133 0.000122 BFGS: 140 12:45:10 -157.998133 0.000126 BFGS: 141 12:45:10 -157.998133 0.000122 BFGS: 142 12:45:10 -157.998133 0.000113 BFGS: 143 12:45:10 -157.998133 0.000095 BFGS: 144 12:45:10 -157.998133 0.000097 BFGS: 145 12:45:10 -157.998133 0.000101 BFGS: 146 12:45:10 -157.998133 0.000104 BFGS: 147 12:45:10 -157.998133 0.000081 BFGS: 148 12:45:10 -157.998133 0.000098 BFGS: 149 12:45:10 -157.998133 0.000084 BFGS: 150 12:45:10 -157.998133 0.000061 BFGS: 151 12:45:10 -157.998133 0.000060 BFGS: 152 12:45:11 -157.998133 0.000048 BFGS: 153 12:45:11 -157.998133 0.000050 BFGS: 154 12:45:11 -157.998133 0.000043 BFGS: 155 12:45:11 -157.998133 0.000030 BFGS: 156 12:45:11 -157.998133 0.000022 BFGS: 157 12:45:11 -157.998133 0.000017 BFGS: 158 12:45:11 -157.998133 0.000012 BFGS: 159 12:45:11 -157.998133 0.000012 BFGS: 160 12:45:11 -157.998133 0.000011 BFGS: 161 12:45:11 -157.998133 0.000007 BFGS: 162 12:45:11 -157.998133 0.000006 BFGS: 163 12:45:12 -157.998133 0.000004 BFGS: 164 12:45:12 -157.998133 0.000003 BFGS: 165 12:45:12 -157.998133 0.000002 BFGS: 166 12:45:12 -157.998133 0.000001 BFGS: 167 12:45:12 -157.998133 0.000001 BFGS: 168 12:45:12 -157.998133 0.000001 BFGS: 169 12:45:12 -157.998133 0.000001 BFGS: 170 12:45:12 -157.998133 0.000001 BFGS: 171 12:45:12 -157.998133 0.000001 BFGS: 172 12:45:12 -157.998133 0.000000 BFGS: 173 12:45:13 -157.998133 0.000000 BFGS: 174 12:45:13 -157.998133 0.000000 BFGS: 175 12:45:13 -157.998133 0.000000 BFGS: 176 12:45:13 -157.998133 0.000000 BFGS: 177 12:45:13 -157.998133 0.000000 BFGS: 178 12:45:13 -157.998133 0.000000 BFGS: 179 12:45:13 -157.998133 0.000000 BFGS: 180 12:45:13 -157.998133 0.000000 BFGS: 181 12:45:13 -157.998133 0.000000 BFGS: 182 12:45:13 -157.998133 0.000000 BFGS: 183 12:45:13 -157.998133 0.000000 BFGS: 184 12:45:13 -157.998133 0.000000 BFGS: 185 12:45:13 -157.998133 0.000000 BFGS: 186 12:45:14 -157.998133 0.000000 BFGS: 187 12:45:14 -157.998133 0.000000 BFGS: 188 12:45:14 -157.998133 0.000000 BFGS: 189 12:45:14 -157.998133 0.000000 BFGS: 190 12:45:14 -157.998133 0.000000 BFGS: 191 12:45:14 -157.998133 0.000000 BFGS: 192 12:45:14 -157.998133 0.000000 BFGS: 193 12:45:15 -157.998133 0.000000 BFGS: 194 12:45:15 -157.998133 0.000000 BFGS: 195 12:45:15 -157.998133 0.000000 BFGS: 196 12:45:15 -157.998133 0.000000 BFGS: 197 12:45:15 -157.998133 0.000000 BFGS: 198 12:45:15 -157.998133 0.000000 BFGS: 199 12:45:15 -157.998133 0.000000 BFGS: 200 12:45:15 -157.998133 0.000000 BFGS: 201 12:45:15 -157.998133 0.000000 BFGS: 202 12:45:15 -157.998133 0.000000 BFGS: 203 12:45:15 -157.998133 0.000000 BFGS: 204 12:45:16 -157.998133 0.000000 BFGS: 205 12:45:16 -157.998133 0.000000 BFGS: 206 12:45:16 -157.998133 0.000000 BFGS: 207 12:45:16 -157.998133 0.000000 BFGS: 208 12:45:16 -157.998133 0.000000 BFGS: 209 12:45:16 -157.998133 0.000000 BFGS: 210 12:45:16 -157.998133 0.000000 BFGS: 211 12:45:16 -157.998133 0.000000 BFGS: 212 12:45:16 -157.998133 0.000000 BFGS: 213 12:45:17 -157.998133 0.000000 BFGS: 214 12:45:17 -157.998133 0.000000 BFGS: 215 12:45:17 -157.998133 0.000000 BFGS: 216 12:45:17 -157.998133 0.000000 BFGS: 217 12:45:17 -157.998133 0.000000 BFGS: 218 12:45:17 -157.998133 0.000000 BFGS: 219 12:45:17 -157.998133 0.000000 BFGS: 220 12:45:17 -157.998133 0.000000 BFGS: 221 12:45:18 -157.998133 0.000000 BFGS: 222 12:45:18 -157.998133 0.000000 BFGS: 223 12:45:18 -157.998133 0.000000 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