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_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_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 15:52:08 -160.382057 0.935923 BFGS: 1 15:52:08 -160.449969 0.795959 BFGS: 2 15:52:08 -160.605267 0.318878 BFGS: 3 15:52:08 -160.645299 0.382454 BFGS: 4 15:52:09 -160.667149 0.401519 BFGS: 5 15:52:09 -160.719041 0.315097 BFGS: 6 15:52:09 -160.743907 0.232718 BFGS: 7 15:52:10 -160.758752 0.258371 BFGS: 8 15:52:10 -160.768216 0.221842 BFGS: 9 15:52:11 -160.782301 0.155758 BFGS: 10 15:52:11 -160.793190 0.157548 BFGS: 11 15:52:12 -160.801254 0.164773 BFGS: 12 15:52:13 -160.807771 0.140748 BFGS: 13 15:52:13 -160.814508 0.117156 BFGS: 14 15:52:13 -160.819498 0.102473 BFGS: 15 15:52:13 -160.822450 0.083141 BFGS: 16 15:52:13 -160.824561 0.080083 BFGS: 17 15:52:13 -160.826567 0.068646 BFGS: 18 15:52:14 -160.828081 0.059227 BFGS: 19 15:52:14 -160.829016 0.060479 BFGS: 20 15:52:15 -160.829725 0.061123 BFGS: 21 15:52:15 -160.830500 0.061144 BFGS: 22 15:52:15 -160.831371 0.061449 BFGS: 23 15:52:16 -160.832330 0.066387 BFGS: 24 15:52:16 -160.833474 0.069945 BFGS: 25 15:52:17 -160.834905 0.074255 BFGS: 26 15:52:17 -160.836464 0.078806 BFGS: 27 15:52:17 -160.837856 0.076740 BFGS: 28 15:52:18 -160.839092 0.066500 BFGS: 29 15:52:19 -160.840450 0.064049 BFGS: 30 15:52:19 -160.842055 0.070207 BFGS: 31 15:52:19 -160.843702 0.065390 BFGS: 32 15:52:20 -160.845223 0.067957 BFGS: 33 15:52:20 -160.846803 0.061790 BFGS: 34 15:52:20 -160.848683 0.065834 BFGS: 35 15:52:21 -160.850630 0.070762 BFGS: 36 15:52:22 -160.852133 0.062093 BFGS: 37 15:52:22 -160.853201 0.056811 BFGS: 38 15:52:23 -160.854195 0.055508 BFGS: 39 15:52:23 -160.855205 0.049274 BFGS: 40 15:52:24 -160.855998 0.046583 BFGS: 41 15:52:24 -160.856521 0.045040 BFGS: 42 15:52:24 -160.856973 0.043574 BFGS: 43 15:52:25 -160.857528 0.041283 BFGS: 44 15:52:25 -160.858160 0.039858 BFGS: 45 15:52:25 -160.858725 0.039631 BFGS: 46 15:52:25 -160.859200 0.049823 BFGS: 47 15:52:26 -160.859713 0.050581 BFGS: 48 15:52:26 -160.860358 0.040052 BFGS: 49 15:52:26 -160.861072 0.058326 BFGS: 50 15:52:26 -160.861738 0.060497 BFGS: 51 15:52:27 -160.862342 0.045366 BFGS: 52 15:52:27 -160.862957 0.039026 BFGS: 53 15:52:27 -160.863612 0.039752 BFGS: 54 15:52:28 -160.864279 0.043566 BFGS: 55 15:52:29 -160.864950 0.045438 BFGS: 56 15:52:29 -160.865640 0.042539 BFGS: 57 15:52:29 -160.866304 0.044169 BFGS: 58 15:52:29 -160.866851 0.037452 BFGS: 59 15:52:29 -160.867278 0.036824 BFGS: 60 15:52:30 -160.867658 0.034034 BFGS: 61 15:52:31 -160.868011 0.034325 BFGS: 62 15:52:32 -160.868289 0.037020 BFGS: 63 15:52:32 -160.868483 0.027923 BFGS: 64 15:52:33 -160.868635 0.020163 BFGS: 65 15:52:33 -160.868773 0.019621 BFGS: 66 15:52:34 -160.868891 0.018736 BFGS: 67 15:52:34 -160.868989 0.018353 BFGS: 68 15:52:35 -160.869090 0.016401 BFGS: 69 15:52:35 -160.869206 0.017987 BFGS: 70 15:52:35 -160.869320 0.015537 BFGS: 71 15:52:36 -160.869410 0.015438 BFGS: 72 15:52:36 -160.869489 0.014778 BFGS: 73 15:52:37 -160.869580 0.015510 BFGS: 74 15:52:37 -160.869685 0.016063 BFGS: 75 15:52:37 -160.869782 0.014397 BFGS: 76 15:52:38 -160.869860 0.017280 BFGS: 77 15:52:38 -160.869938 0.019163 BFGS: 78 15:52:38 -160.870033 0.017333 BFGS: 79 15:52:39 -160.870134 0.014205 BFGS: 80 15:52:39 -160.870216 0.013684 BFGS: 81 15:52:39 -160.870281 0.012978 BFGS: 82 15:52:40 -160.870352 0.011834 BFGS: 83 15:52:40 -160.870438 0.012981 BFGS: 84 15:52:41 -160.870524 0.012887 BFGS: 85 15:52:41 -160.870593 0.013954 BFGS: 86 15:52:42 -160.870644 0.011051 BFGS: 87 15:52:42 -160.870684 0.008356 BFGS: 88 15:52:42 -160.870707 0.005943 BFGS: 89 15:52:43 -160.870718 0.004832 BFGS: 90 15:52:43 -160.870725 0.004441 BFGS: 91 15:52:44 -160.870732 0.004023 BFGS: 92 15:52:44 -160.870737 0.003945 BFGS: 93 15:52:44 -160.870740 0.003868 BFGS: 94 15:52:45 -160.870743 0.003793 BFGS: 95 15:52:45 -160.870747 0.003672 BFGS: 96 15:52:46 -160.870752 0.004489 BFGS: 97 15:52:46 -160.870758 0.005391 BFGS: 98 15:52:47 -160.870765 0.004361 BFGS: 99 15:52:47 -160.870769 0.002887 BFGS: 100 15:52:48 -160.870773 0.003082 BFGS: 101 15:52:48 -160.870777 0.003431 BFGS: 102 15:52:48 -160.870781 0.002957 BFGS: 103 15:52:49 -160.870785 0.003108 BFGS: 104 15:52:49 -160.870789 0.003113 BFGS: 105 15:52:50 -160.870792 0.002781 BFGS: 106 15:52:50 -160.870795 0.002552 BFGS: 107 15:52:51 -160.870797 0.002427 BFGS: 108 15:52:51 -160.870798 0.001967 BFGS: 109 15:52:52 -160.870799 0.001392 BFGS: 110 15:52:52 -160.870800 0.000909 BFGS: 111 15:52:52 -160.870800 0.000832 BFGS: 112 15:52:53 -160.870800 0.000726 BFGS: 113 15:52:53 -160.870800 0.000596 BFGS: 114 15:52:54 -160.870800 0.000486 BFGS: 115 15:52:54 -160.870800 0.000392 BFGS: 116 15:52:55 -160.870801 0.000305 BFGS: 117 15:52:55 -160.870801 0.000250 BFGS: 118 15:52:55 -160.870801 0.000184 BFGS: 119 15:52:56 -160.870801 0.000195 BFGS: 120 15:52:56 -160.870801 0.000168 BFGS: 121 15:52:57 -160.870801 0.000130 BFGS: 122 15:52:57 -160.870801 0.000115 BFGS: 123 15:52:57 -160.870801 0.000110 BFGS: 124 15:52:58 -160.870801 0.000095 BFGS: 125 15:52:58 -160.870801 0.000072 BFGS: 126 15:52:59 -160.870801 0.000066 BFGS: 127 15:52:59 -160.870801 0.000066 BFGS: 128 15:53:00 -160.870801 0.000068 BFGS: 129 15:53:00 -160.870801 0.000067 BFGS: 130 15:53:00 -160.870801 0.000081 BFGS: 131 15:53:00 -160.870801 0.000069 BFGS: 132 15:53:00 -160.870801 0.000060 BFGS: 133 15:53:00 -160.870801 0.000069 BFGS: 134 15:53:00 -160.870801 0.000066 BFGS: 135 15:53:00 -160.870801 0.000063 BFGS: 136 15:53:01 -160.870801 0.000040 BFGS: 137 15:53:01 -160.870801 0.000040 BFGS: 138 15:53:01 -160.870801 0.000040 BFGS: 139 15:53:02 -160.870801 0.000040 BFGS: 140 15:53:02 -160.870801 0.000039 BFGS: 141 15:53:02 -160.870801 0.000039 BFGS: 142 15:53:02 -160.870801 0.000038 BFGS: 143 15:53:03 -160.870801 0.000040 BFGS: 144 15:53:03 -160.870801 0.000048 BFGS: 145 15:53:03 -160.870801 0.000049 BFGS: 146 15:53:03 -160.870801 0.000039 BFGS: 147 15:53:04 -160.870801 0.000043 BFGS: 148 15:53:04 -160.870801 0.000039 BFGS: 149 15:53:04 -160.870801 0.000033 BFGS: 150 15:53:04 -160.870801 0.000031 BFGS: 151 15:53:04 -160.870801 0.000028 BFGS: 152 15:53:04 -160.870801 0.000021 BFGS: 153 15:53:04 -160.870801 0.000023 BFGS: 154 15:53:04 -160.870801 0.000016 BFGS: 155 15:53:05 -160.870801 0.000009 BFGS: 156 15:53:05 -160.870801 0.000006 BFGS: 157 15:53:05 -160.870801 0.000006 BFGS: 158 15:53:05 -160.870801 0.000004 BFGS: 159 15:53:05 -160.870801 0.000003 BFGS: 160 15:53:05 -160.870801 0.000002 BFGS: 161 15:53:05 -160.870801 0.000002 BFGS: 162 15:53:05 -160.870801 0.000002 BFGS: 163 15:53:06 -160.870801 0.000002 BFGS: 164 15:53:06 -160.870801 0.000001 BFGS: 165 15:53:06 -160.870801 0.000001 BFGS: 166 15:53:07 -160.870801 0.000001 BFGS: 167 15:53:07 -160.870801 0.000001 BFGS: 168 15:53:07 -160.870801 0.000001 BFGS: 169 15:53:08 -160.870801 0.000000 BFGS: 170 15:53:08 -160.870801 0.000000 BFGS: 171 15:53:08 -160.870801 0.000000 BFGS: 172 15:53:09 -160.870801 0.000000 BFGS: 173 15:53:09 -160.870801 0.000000 BFGS: 174 15:53:09 -160.870801 0.000000 BFGS: 175 15:53:09 -160.870801 0.000000 BFGS: 176 15:53:09 -160.870801 0.000000 BFGS: 177 15:53:09 -160.870801 0.000000 BFGS: 178 15:53:09 -160.870801 0.000000 BFGS: 179 15:53:09 -160.870801 0.000000 BFGS: 180 15:53:10 -160.870801 0.000000 BFGS: 181 15:53:10 -160.870801 0.000000 BFGS: 182 15:53:10 -160.870801 0.000000 BFGS: 183 15:53:10 -160.870801 0.000000 BFGS: 184 15:53:10 -160.870801 0.000000 BFGS: 185 15:53:10 -160.870801 0.000000 BFGS: 186 15:53:10 -160.870801 0.000000 BFGS: 187 15:53:10 -160.870801 0.000000 BFGS: 188 15:53:10 -160.870801 0.000000 BFGS: 189 15:53:10 -160.870801 0.000000 BFGS: 190 15:53:10 -160.870801 0.000000 BFGS: 191 15:53:10 -160.870801 0.000000 BFGS: 192 15:53:10 -160.870801 0.000000 BFGS: 193 15:53:10 -160.870801 0.000000 BFGS: 194 15:53:11 -160.870801 0.000000 BFGS: 195 15:53:11 -160.870801 0.000000 BFGS: 196 15:53:11 -160.870801 0.000000 BFGS: 197 15:53:11 -160.870801 0.000000 BFGS: 198 15:53:11 -160.870801 0.000000 BFGS: 199 15:53:11 -160.870801 0.000000 BFGS: 200 15:53:11 -160.870801 0.000000 BFGS: 201 15:53:11 -160.870801 0.000000 BFGS: 202 15:53:11 -160.870801 0.000000 BFGS: 203 15:53:11 -160.870801 0.000000 BFGS: 204 15:53:11 -160.870801 0.000000 BFGS: 205 15:53:11 -160.870801 0.000000 BFGS: 206 15:53:11 -160.870801 0.000000 BFGS: 207 15:53:11 -160.870801 0.000000 BFGS: 208 15:53:11 -160.870801 0.000000 Minimization converged after 208 steps. Maximum force component: 8.791097443986744e-09 eV/Angstrom Maximum stress component: 2.0240113796472506e-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. ] [0.09819228 0.28862492 0.83769986] [0.90180772 0.71137508 0.16230014] [0.13202891 0.53440563 0.3483634 ] [0.86797109 0.46559437 0.6516366 ] [0.149387 0.20003427 0.33871197] [0.850613 0.79996573 0.66128803] [0.31534402 0.26088596 0.52937528] [0.68465598 0.73911404 0.47062472] [0.32235685 0.10249261 0.03823547] [0.67764315 0.89750739 0.96176453] [0.32609492 0.74454267 0.04380434] [0.67390508 0.25545733 0.95619566] [0.49137016 0.68915436 0.26435496] [0.50862984 0.31084564 0.73564504] [0.49654282 0.36781619 0.23040296] [0.50345718 0.63218381 0.76959704] [0.71522529 0.0876097 0.46836018] [0.28477471 0.9123903 0.53163982] [0.90504442 0.22861629 0.1582608 ] [0.09495558 0.77138371 0.8417392 ] [0.07771346 0.88693943 0.3139372 ] [0.92228654 0.11306057 0.6860628 ] [0.22788231 0.44340331 0.03435461] [0.77211769 0.55659669 0.96564539] [0.25541222 0.57928907 0.59914287] [0.74458778 0.42071093 0.40085713] [0.58194257 0.01567329 0.24144376] [0.41805743 0.98432671 0.75855624]] cellpar = Cell([[6.255743086498184, -0.05119461006695779, 0.030961440204433515], [1.917297687359294, 7.726672670563361, 0.1523405178208115], [3.113185068087647, 1.499767269065008, 7.854041145241027]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.49254357e-09 5.66533057e-10 1.22993205e-09] [ 7.49254357e-09 -5.66533057e-10 -1.22993205e-09] [ 5.34503850e-09 -6.52347450e-09 3.59220217e-09] [-5.34503850e-09 6.52347450e-09 -3.59220217e-09] [-4.08467066e-09 -1.34979716e-10 8.79109744e-09] [ 4.08467066e-09 1.34979716e-10 -8.79109744e-09] [-2.95207218e-09 2.48194084e-10 4.82272285e-09] [ 2.95207218e-09 -2.48194084e-10 -4.82272285e-09] [ 7.37604872e-09 4.66225003e-09 1.97063302e-10] [-7.37604872e-09 -4.66225003e-09 -1.97063302e-10] [-1.31814812e-09 -1.19458830e-09 -1.41657748e-09] [ 1.31814812e-09 1.19458830e-09 1.41657748e-09] [ 3.08668711e-09 8.37222032e-09 -3.99249217e-09] [-3.08668711e-09 -8.37222032e-09 3.99249217e-09] [-4.95894422e-09 -7.00754962e-09 -9.35231203e-10] [ 4.95894422e-09 7.00754962e-09 9.35231203e-10] [ 5.32679748e-10 2.36452869e-09 -9.23921456e-10] [-5.32679748e-10 -2.36452869e-09 9.23921456e-10] [ 4.53378004e-09 -1.32981067e-09 6.80693141e-10] [-4.53378004e-09 1.32981067e-09 -6.80693141e-10] [ 3.40144243e-09 -1.48399656e-10 -4.14507906e-09] [-3.40144243e-09 1.48399656e-10 4.14507906e-09] [-1.20190469e-09 4.98387329e-10 -3.43669562e-09] [ 1.20190469e-09 -4.98387329e-10 3.43669562e-09] [ 7.76297033e-09 -2.19888667e-09 5.74202184e-09] [-7.76297033e-09 2.19888667e-09 -5.74202184e-09] [ 4.92296986e-09 -9.45247671e-10 -2.61592160e-10] [-4.92296986e-09 9.45247671e-10 2.61592160e-10]] stress = [-7.98854345e-11 2.02401138e-10 -1.25280968e-10 8.03305929e-11 3.50669453e-11 -1.78686498e-12] energy per atom = -5.547268987238471 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0