element(s): ['Al', 'Fe', 'Si'] AFLOW prototype label: A2B3C4_oC36_63_f_cf_2cf Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6095', '3.3893891', '2.783959', '0.35437096', '0.54728588', '0.74276923', '0.94349566', '0.39110806', '0.84968322', '0.87298567', '0.68161703', '0.98490011'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Fe', 'Fe', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.94349566 0.39110806] [0. 0.35437096 0.25 ] [0. 0.84968322 0.87298567] [0. 0.54728588 0.25 ] [0. 0.74276923 0.25 ] [0. 0.68161703 0.98490011]] spacegroup = 63 cell = [[3.6095, 0, 0], [0, 12.234, 0], [0, 0, 10.0487]] ========================================= Step Time Energy fmax BFGS: 0 15:34:48 -125.545634 3.811207 BFGS: 1 15:34:48 -127.420516 3.510207 BFGS: 2 15:34:49 -129.183499 3.868272 BFGS: 3 15:34:49 -130.784827 3.827384 BFGS: 4 15:34:49 -131.635359 2.814464 BFGS: 5 15:34:50 -132.146598 2.852247 BFGS: 6 15:34:50 -132.595549 2.873230 BFGS: 7 15:34:51 -133.017170 2.871392 BFGS: 8 15:34:51 -133.427362 2.852704 BFGS: 9 15:34:52 -133.831186 2.831351 BFGS: 10 15:34:52 -134.233587 2.816772 BFGS: 11 15:34:53 -134.640151 2.812994 BFGS: 12 15:34:53 -135.070342 2.822886 BFGS: 13 15:34:54 -135.554577 2.845588 BFGS: 14 15:34:54 -136.115782 2.861811 BFGS: 15 15:34:54 -136.670839 2.743925 BFGS: 16 15:34:55 -137.025179 2.581253 BFGS: 17 15:34:55 -137.306936 2.450819 BFGS: 18 15:34:56 -137.567767 2.344147 BFGS: 19 15:34:56 -137.815231 2.251119 BFGS: 20 15:34:57 -138.051562 2.165671 BFGS: 21 15:34:57 -138.277850 2.084752 BFGS: 22 15:34:58 -138.494776 2.006870 BFGS: 23 15:34:58 -138.702840 1.931289 BFGS: 24 15:34:59 -138.902443 1.857647 BFGS: 25 15:34:59 -139.093916 1.785764 BFGS: 26 15:35:00 -139.277549 1.715554 BFGS: 27 15:35:01 -139.453599 1.646981 BFGS: 28 15:35:02 -139.622305 1.580043 BFGS: 29 15:35:03 -139.783897 1.514757 BFGS: 30 15:35:03 -139.938602 1.451149 BFGS: 31 15:35:04 -140.086649 1.389254 BFGS: 32 15:35:04 -140.228273 1.329100 BFGS: 33 15:35:05 -140.363710 1.270707 BFGS: 34 15:35:06 -140.493197 1.214073 BFGS: 35 15:35:06 -140.616965 1.159162 BFGS: 36 15:35:07 -140.735226 1.105896 BFGS: 37 15:35:08 -140.848164 1.054141 BFGS: 38 15:35:08 -140.955923 1.003702 BFGS: 39 15:35:09 -141.058605 0.954339 BFGS: 40 15:35:09 -141.156271 0.905778 BFGS: 41 15:35:10 -141.248959 0.857759 BFGS: 42 15:35:10 -141.336696 0.810069 BFGS: 43 15:35:11 -141.419522 0.762572 BFGS: 44 15:35:12 -141.497484 0.714849 BFGS: 45 15:35:12 -141.570396 0.665835 BFGS: 46 15:35:13 -141.638304 0.616255 BFGS: 47 15:35:13 -141.701061 0.567268 BFGS: 48 15:35:14 -141.758625 0.530878 BFGS: 49 15:35:14 -141.811308 0.509242 BFGS: 50 15:35:15 -141.859341 0.487750 BFGS: 51 15:35:16 -141.902867 0.466337 BFGS: 52 15:35:16 -141.941985 0.444819 BFGS: 53 15:35:17 -141.976807 0.422963 BFGS: 54 15:35:17 -142.007487 0.400510 BFGS: 55 15:35:18 -142.034235 0.377208 BFGS: 56 15:35:18 -142.057310 0.352833 BFGS: 57 15:35:19 -142.076994 0.327199 BFGS: 58 15:35:19 -142.093576 0.334709 BFGS: 59 15:35:20 -142.107347 0.345460 BFGS: 60 15:35:21 -142.118608 0.354745 BFGS: 61 15:35:21 -142.127707 0.362639 BFGS: 62 15:35:21 -142.135106 0.369275 BFGS: 63 15:35:22 -142.141501 0.375033 BFGS: 64 15:35:23 -142.147927 0.381046 BFGS: 65 15:35:24 -142.155597 0.390096 BFGS: 66 15:35:24 -142.165261 0.406430 BFGS: 67 15:35:25 -142.176367 0.431440 BFGS: 68 15:35:25 -142.196368 0.473032 BFGS: 69 15:35:26 -142.243783 0.642283 BFGS: 70 15:35:26 -142.345293 0.911981 BFGS: 71 15:35:27 -142.503564 0.952777 BFGS: 72 15:35:27 -142.666867 0.778625 BFGS: 73 15:35:28 -142.806964 0.659383 BFGS: 74 15:35:28 -142.922938 0.633985 BFGS: 75 15:35:29 -143.018084 0.612624 BFGS: 76 15:35:29 -143.095894 0.595572 BFGS: 77 15:35:30 -143.159690 0.582735 BFGS: 78 15:35:31 -143.212467 0.573644 BFGS: 79 15:35:31 -143.256808 0.567541 BFGS: 80 15:35:32 -143.294859 0.563490 BFGS: 81 15:35:32 -143.328356 0.560513 BFGS: 82 15:35:33 -143.358652 0.557723 BFGS: 83 15:35:33 -143.386773 0.554431 BFGS: 84 15:35:34 -143.413480 0.550175 BFGS: 85 15:35:34 -143.439293 0.544438 BFGS: 86 15:35:35 -143.464590 0.545015 BFGS: 87 15:35:35 -143.489593 0.540348 BFGS: 88 15:35:36 -143.514391 0.530155 BFGS: 89 15:35:37 -143.538987 0.514752 BFGS: 90 15:35:37 -143.563358 0.497011 BFGS: 91 15:35:38 -143.587489 0.483525 BFGS: 92 15:35:38 -143.611378 0.468779 BFGS: 93 15:35:39 -143.635041 0.452926 BFGS: 94 15:35:39 -143.658500 0.436146 BFGS: 95 15:35:40 -143.681772 0.418625 BFGS: 96 15:35:40 -143.704866 0.414378 BFGS: 97 15:35:40 -143.727781 0.415979 BFGS: 98 15:35:41 -143.750504 0.415460 BFGS: 99 15:35:42 -143.773015 0.412901 BFGS: 100 15:35:42 -143.795285 0.416594 BFGS: 101 15:35:43 -143.817281 0.421027 BFGS: 102 15:35:44 -143.838965 0.425098 BFGS: 103 15:35:45 -143.860301 0.428758 BFGS: 104 15:35:45 -143.881252 0.431965 BFGS: 105 15:35:46 -143.901787 0.434678 BFGS: 106 15:35:46 -143.921880 0.436866 BFGS: 107 15:35:47 -143.941510 0.438504 BFGS: 108 15:35:48 -143.960663 0.439576 BFGS: 109 15:35:48 -143.979327 0.440070 BFGS: 110 15:35:49 -143.997498 0.439983 BFGS: 111 15:35:50 -144.015172 0.439317 BFGS: 112 15:35:51 -144.032347 0.438069 BFGS: 113 15:35:52 -144.049024 0.436234 BFGS: 114 15:35:52 -144.065204 0.433798 BFGS: 115 15:35:53 -144.080893 0.430731 BFGS: 116 15:35:53 -144.096105 0.426986 BFGS: 117 15:35:53 -144.110865 0.422496 BFGS: 118 15:35:54 -144.125215 0.417179 BFGS: 119 15:35:55 -144.139212 0.410948 BFGS: 120 15:35:55 -144.152997 0.405592 BFGS: 121 15:35:56 -144.166301 0.400963 BFGS: 122 15:35:56 -144.179204 0.396901 BFGS: 123 15:35:56 -144.191873 0.393491 BFGS: 124 15:35:57 -144.204431 0.390752 BFGS: 125 15:35:57 -144.216952 0.388651 BFGS: 126 15:35:58 -144.229481 0.387112 BFGS: 127 15:35:58 -144.241985 0.385322 BFGS: 128 15:35:59 -144.254321 0.382188 BFGS: 129 15:35:59 -144.266484 0.378447 BFGS: 130 15:36:00 -144.278451 0.373944 BFGS: 131 15:36:00 -144.290307 0.368547 BFGS: 132 15:36:00 -144.302371 0.362046 BFGS: 133 15:36:01 -144.315296 0.354118 BFGS: 134 15:36:02 -144.329930 0.344217 BFGS: 135 15:36:02 -144.347027 0.331710 BFGS: 136 15:36:03 -144.365104 0.317777 BFGS: 137 15:36:04 -144.384290 0.303155 BFGS: 138 15:36:04 -144.404566 0.295246 BFGS: 139 15:36:05 -144.425779 0.284002 BFGS: 140 15:36:05 -144.447692 0.289425 BFGS: 141 15:36:05 -144.470024 0.296754 BFGS: 142 15:36:06 -144.492491 0.300430 BFGS: 143 15:36:07 -144.514828 0.300723 BFGS: 144 15:36:07 -144.536796 0.297891 BFGS: 145 15:36:08 -144.558183 0.292153 BFGS: 146 15:36:08 -144.578795 0.283679 BFGS: 147 15:36:08 -144.598456 0.272588 BFGS: 148 15:36:09 -144.617002 0.258956 BFGS: 149 15:36:09 -144.634283 0.242812 BFGS: 150 15:36:09 -144.650159 0.224147 BFGS: 151 15:36:10 -144.664499 0.202913 BFGS: 152 15:36:10 -144.677180 0.179018 BFGS: 153 15:36:11 -144.688088 0.152321 BFGS: 154 15:36:11 -144.697121 0.122615 BFGS: 155 15:36:11 -144.704180 0.089453 BFGS: 156 15:36:12 -144.709220 0.069875 BFGS: 157 15:36:12 -144.712221 0.089594 BFGS: 158 15:36:13 -144.713398 0.093823 BFGS: 159 15:36:13 -144.714527 0.084528 BFGS: 160 15:36:14 -144.716854 0.094044 BFGS: 161 15:36:14 -144.718949 0.096852 BFGS: 162 15:36:15 -144.721337 0.087419 BFGS: 163 15:36:15 -144.724368 0.097478 BFGS: 164 15:36:16 -144.728738 0.137238 BFGS: 165 15:36:16 -144.734299 0.191868 BFGS: 166 15:36:16 -144.740776 0.213196 BFGS: 167 15:36:16 -144.747238 0.182142 BFGS: 168 15:36:17 -144.750415 0.139608 BFGS: 169 15:36:17 -144.752018 0.108955 BFGS: 170 15:36:18 -144.753482 0.089069 BFGS: 171 15:36:18 -144.754651 0.111178 BFGS: 172 15:36:19 -144.756825 0.127168 BFGS: 173 15:36:19 -144.758836 0.102312 BFGS: 174 15:36:20 -144.760436 0.086560 BFGS: 175 15:36:20 -144.761880 0.079579 BFGS: 176 15:36:21 -144.763338 0.073368 BFGS: 177 15:36:21 -144.764787 0.066934 BFGS: 178 15:36:21 -144.765890 0.054349 BFGS: 179 15:36:22 -144.766486 0.046273 BFGS: 180 15:36:22 -144.766841 0.042923 BFGS: 181 15:36:23 -144.767081 0.039555 BFGS: 182 15:36:23 -144.767349 0.032495 BFGS: 183 15:36:23 -144.767482 0.030243 BFGS: 184 15:36:24 -144.767781 0.042256 BFGS: 185 15:36:25 -144.767805 0.042245 BFGS: 186 15:36:25 -144.767825 0.044140 BFGS: 187 15:36:25 -144.767829 0.044603 BFGS: 188 15:36:26 -144.767843 0.046954 BFGS: 189 15:36:26 -144.767847 0.047841 BFGS: 190 15:36:27 -144.767849 0.048264 BFGS: 191 15:36:27 -144.767850 0.048206 BFGS: 192 15:36:28 -144.767850 0.049324 BFGS: 193 15:36:28 -144.767850 0.049831 BFGS: 194 15:36:29 -144.767850 0.050317 BFGS: 195 15:36:29 -144.767851 0.050216 BFGS: 196 15:36:29 -144.767851 0.049653 BFGS: 197 15:36:29 -144.767851 0.048997 BFGS: 198 15:36:30 -144.767852 0.047679 BFGS: 199 15:36:30 -144.767854 0.045652 BFGS: 200 15:36:30 -144.767859 0.043755 BFGS: 201 15:36:30 -144.767874 0.044329 BFGS: 202 15:36:30 -144.767912 0.050113 BFGS: 203 15:36:30 -144.768010 0.059465 BFGS: 204 15:36:30 -144.768264 0.074266 BFGS: 205 15:36:30 -144.768902 0.096472 BFGS: 206 15:36:30 -144.770431 0.126212 BFGS: 207 15:36:30 -144.772198 0.139877 BFGS: 208 15:36:30 -144.774153 0.142844 BFGS: 209 15:36:30 -144.776171 0.138565 BFGS: 210 15:36:30 -144.778127 0.129564 BFGS: 211 15:36:30 -144.779927 0.117960 BFGS: 212 15:36:30 -144.781522 0.105440 BFGS: 213 15:36:31 -144.782903 0.093183 BFGS: 214 15:36:31 -144.784093 0.081870 BFGS: 215 15:36:31 -144.785124 0.071768 BFGS: 216 15:36:31 -144.786031 0.062849 BFGS: 217 15:36:31 -144.786841 0.054885 BFGS: 218 15:36:31 -144.787570 0.047532 BFGS: 219 15:36:31 -144.788219 0.040353 BFGS: 220 15:36:31 -144.788780 0.032829 BFGS: 221 15:36:31 -144.789230 0.024306 BFGS: 222 15:36:31 -144.789186 0.029486 BFGS: 223 15:36:31 -144.789354 0.006183 BFGS: 224 15:36:31 -144.789407 0.006926 BFGS: 225 15:36:32 -144.789410 0.005669 BFGS: 226 15:36:32 -144.789413 0.003820 BFGS: 227 15:36:32 -144.789415 0.002229 BFGS: 228 15:36:32 -144.789416 0.000519 BFGS: 229 15:36:32 -144.789416 0.000120 BFGS: 230 15:36:32 -144.789416 0.000035 BFGS: 231 15:36:32 -144.789416 0.000008 BFGS: 232 15:36:32 -144.789416 0.000001 BFGS: 233 15:36:32 -144.789416 0.000000 BFGS: 234 15:36:32 -144.789416 0.000000 BFGS: 235 15:36:32 -144.789416 0.000000 Minimization converged after 235 steps. Maximum force component: 3.8872557985014655e-09 eV/Angstrom Maximum stress component: 1.0998236737818379e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 9.85616294e-01 3.81161642e-01] [2.86839535e-35 1.43837060e-02 8.81161642e-01] [0.00000000e+00 9.85616294e-01 1.18838358e-01] [0.00000000e+00 1.43837060e-02 6.18838358e-01] [5.00000000e-01 4.85616294e-01 3.81161642e-01] [5.00000000e-01 5.14383706e-01 8.81161642e-01] [5.00000000e-01 4.85616294e-01 1.18838358e-01] [5.00000000e-01 5.14383706e-01 6.18838358e-01] [1.76581289e-36 4.16969682e-01 2.50000000e-01] [0.00000000e+00 5.83030318e-01 7.50000000e-01] [5.00000000e-01 9.16969682e-01 2.50000000e-01] [5.00000000e-01 8.30303180e-02 7.50000000e-01] [0.00000000e+00 8.11993880e-01 9.04567200e-01] [2.97400071e-36 1.88006120e-01 4.04567200e-01] [0.00000000e+00 8.11993880e-01 5.95432800e-01] [1.85838319e-36 1.88006120e-01 9.54328001e-02] [5.00000000e-01 3.11993880e-01 9.04567200e-01] [5.00000000e-01 6.88006120e-01 4.04567200e-01] [5.00000000e-01 3.11993880e-01 5.95432800e-01] [5.00000000e-01 6.88006120e-01 9.54328001e-02] [0.00000000e+00 6.06424883e-01 2.50000000e-01] [2.64357659e-36 3.93575117e-01 7.50000000e-01] [5.00000000e-01 1.06424883e-01 2.50000000e-01] [5.00000000e-01 8.93575117e-01 7.50000000e-01] [8.00345452e-38 7.91493425e-01 2.50000000e-01] [9.09079666e-37 2.08506575e-01 7.50000000e-01] [5.00000000e-01 2.91493425e-01 2.50000000e-01] [5.00000000e-01 7.08506575e-01 7.50000000e-01] [1.22875903e-36 6.54688122e-01 9.52569516e-01] [8.63804767e-37 3.45311878e-01 4.52569516e-01] [0.00000000e+00 6.54688122e-01 5.47430484e-01] [3.86076426e-37 3.45311878e-01 4.74304841e-02] [5.00000000e-01 1.54688122e-01 9.52569516e-01] [5.00000000e-01 8.45311878e-01 4.52569516e-01] [5.00000000e-01 1.54688122e-01 5.47430484e-01] [5.00000000e-01 8.45311878e-01 4.74304841e-02]] cellpar = Cell([[3.4771586740442832, 8.589636171252399e-38, 0.0], [8.65489264075856e-37, 13.840925732808035, 0.0], [0.0, 0.0, 11.003722584752838]]) forces = [[-7.74661055e-47 -1.23883988e-09 2.36026312e-09] [ 7.74661055e-47 1.23883988e-09 2.36026312e-09] [-7.74661055e-47 -1.23883988e-09 -2.36026312e-09] [ 7.74661055e-47 1.23883988e-09 -2.36026312e-09] [-7.74661055e-47 -1.23883988e-09 2.36026312e-09] [ 7.74661055e-47 1.23883988e-09 2.36026312e-09] [-7.74661055e-47 -1.23883988e-09 -2.36026312e-09] [ 7.74661055e-47 1.23883988e-09 -2.36026312e-09] [-1.60722336e-31 3.88725580e-09 -1.08505082e-30] [ 1.71437159e-31 -3.88725580e-09 0.00000000e+00] [-4.28592897e-32 3.88725580e-09 -1.62757623e-30] [ 4.28592897e-32 -3.88725580e-09 0.00000000e+00] [-8.44332019e-49 -1.35025785e-11 5.42518703e-10] [ 8.44332019e-49 1.35025785e-11 5.42518703e-10] [ 2.14296448e-32 -1.35025785e-11 -5.42518703e-10] [ 9.37546962e-33 1.35025785e-11 -5.42518703e-10] [-8.44332019e-49 -1.35025785e-11 5.42518703e-10] [ 1.07148224e-32 1.35025785e-11 5.42518703e-10] [-8.44332019e-49 -1.35025785e-11 -5.42518703e-10] [ 8.44332019e-49 1.35025785e-11 -5.42518703e-10] [-8.57185794e-32 -9.90053110e-10 1.35631352e-31] [ 4.28592897e-32 9.90053110e-10 -1.35631352e-31] [-8.57185794e-32 -9.90053110e-10 1.35631352e-31] [ 8.57185794e-32 9.90053110e-10 -1.35631352e-31] [ 4.88224814e-47 7.80770330e-10 0.00000000e+00] [-4.88224814e-47 -7.80770330e-10 0.00000000e+00] [ 4.88224814e-47 7.80770330e-10 6.78156762e-32] [-4.88224814e-47 -7.80770330e-10 -1.35631352e-31] [ 4.28592897e-32 -7.55579540e-11 -7.13320547e-10] [-4.28592897e-32 7.55579540e-11 -7.13320547e-10] [-4.72472718e-48 -7.55579540e-11 7.13320547e-10] [ 2.14296448e-32 7.55579540e-11 7.13320547e-10] [ 5.35741121e-32 -7.55579540e-11 -7.13320547e-10] [-4.28592897e-32 7.55579540e-11 -7.13320547e-10] [-4.72472718e-48 -7.55579540e-11 7.13320547e-10] [ 4.72472718e-48 7.55579540e-11 7.13320547e-10]] stress = [ 2.45441592e-12 1.09982367e-10 2.30286227e-11 0.00000000e+00 0.00000000e+00 -1.28056261e-34] energy per atom = -4.021928218351787 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0