element(s): ['Al', 'Fe', 'Si'] AFLOW prototype label: A2B3C3_aP16_2_2i_3i_3i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.7148', '0.84899155', '0.6246565', '78.7069', '105.5482', '78.2438', '0.2774056', '0.32616317', '0.060501596', '0.039392811', '0.32355357', '0.41512226', '0.40118172', '0.68420635', '0.013022829', '0.068488375', '0.67205978', '0.12230331', '0.23364294', '0.96104897', '0.37530458', '0.53648389', '0.94244702', '0.27938711', '0.34198566', '0.55863066', '0.53711925', '0.11062741', '0.98859458', '0.81893408'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.2774056 0.32616317 0.0605016 ] [0.03939281 0.32355357 0.41512226] [0.40118172 0.68420635 0.01302283] [0.06848838 0.67205978 0.12230331] [0.23364294 0.96104897 0.37530458] [0.53648389 0.94244702 0.27938711] [0.34198566 0.55863066 0.53711925] [0.11062741 0.98859458 0.81893408]] spacegroup = 2 cell = [[7.7148, 0, 0], [1.3345066387156, 6.4124076657075, 0], [-1.2917546192174, 1.2327661828061, 4.4760900741897]] ========================================= Step Time Energy fmax BFGS: 0 15:55:10 -57.492291 2.257319 BFGS: 1 15:55:10 -57.965207 2.239443 BFGS: 2 15:55:11 -58.510505 1.483673 BFGS: 3 15:55:11 -58.988111 1.287374 BFGS: 4 15:55:11 -59.390048 1.287567 BFGS: 5 15:55:11 -59.647588 2.094718 BFGS: 6 15:55:12 -59.942065 3.404999 BFGS: 7 15:55:12 -60.269544 0.975508 BFGS: 8 15:55:12 -60.371767 0.780745 BFGS: 9 15:55:12 -60.598661 0.783993 BFGS: 10 15:55:12 -60.741454 0.746624 BFGS: 11 15:55:12 -60.849488 0.757176 BFGS: 12 15:55:12 -60.946673 0.702752 BFGS: 13 15:55:12 -61.041774 0.691044 BFGS: 14 15:55:12 -61.134200 0.680711 BFGS: 15 15:55:12 -61.219635 0.659285 BFGS: 16 15:55:12 -61.294672 0.617431 BFGS: 17 15:55:12 -61.360299 0.577173 BFGS: 18 15:55:12 -61.419065 0.661573 BFGS: 19 15:55:12 -61.468770 0.784810 BFGS: 20 15:55:12 -61.509698 0.758926 BFGS: 21 15:55:12 -61.545311 0.646484 BFGS: 22 15:55:13 -61.577330 0.506661 BFGS: 23 15:55:13 -61.605477 0.373482 BFGS: 24 15:55:13 -61.629142 0.335658 BFGS: 25 15:55:13 -61.649132 0.308562 BFGS: 26 15:55:13 -61.667732 0.304607 BFGS: 27 15:55:13 -61.687340 0.393389 BFGS: 28 15:55:13 -61.709027 0.406154 BFGS: 29 15:55:13 -61.732203 0.439634 BFGS: 30 15:55:14 -61.755446 0.453290 BFGS: 31 15:55:14 -61.778145 0.438462 BFGS: 32 15:55:14 -61.800130 0.403911 BFGS: 33 15:55:14 -61.821197 0.356624 BFGS: 34 15:55:14 -61.841173 0.320148 BFGS: 35 15:55:14 -61.859927 0.324220 BFGS: 36 15:55:14 -61.877494 0.323400 BFGS: 37 15:55:14 -61.894047 0.317769 BFGS: 38 15:55:14 -61.910063 0.307169 BFGS: 39 15:55:15 -61.926987 0.289506 BFGS: 40 15:55:15 -61.944757 0.303588 BFGS: 41 15:55:15 -61.960631 0.260813 BFGS: 42 15:55:15 -61.980409 0.216789 BFGS: 43 15:55:15 -61.995666 0.355700 BFGS: 44 15:55:16 -62.006452 0.367400 BFGS: 45 15:55:16 -62.021492 0.395994 BFGS: 46 15:55:16 -62.037405 0.267010 BFGS: 47 15:55:16 -62.046059 0.183361 BFGS: 48 15:55:17 -62.057491 0.173406 BFGS: 49 15:55:17 -62.063019 0.193098 BFGS: 50 15:55:17 -62.069381 0.174067 BFGS: 51 15:55:17 -62.074932 0.130992 BFGS: 52 15:55:18 -62.079957 0.153926 BFGS: 53 15:55:18 -62.083431 0.120122 BFGS: 54 15:55:18 -62.086617 0.109938 BFGS: 55 15:55:18 -62.089829 0.108397 BFGS: 56 15:55:18 -62.092454 0.109502 BFGS: 57 15:55:18 -62.094863 0.132480 BFGS: 58 15:55:18 -62.097935 0.138562 BFGS: 59 15:55:18 -62.101921 0.119621 BFGS: 60 15:55:18 -62.106460 0.120280 BFGS: 61 15:55:18 -62.110836 0.124451 BFGS: 62 15:55:18 -62.115053 0.125934 BFGS: 63 15:55:18 -62.119630 0.151983 BFGS: 64 15:55:18 -62.124594 0.156243 BFGS: 65 15:55:18 -62.128675 0.126288 BFGS: 66 15:55:18 -62.131460 0.108462 BFGS: 67 15:55:19 -62.133293 0.107508 BFGS: 68 15:55:19 -62.134786 0.079253 BFGS: 69 15:55:19 -62.136106 0.088859 BFGS: 70 15:55:19 -62.137085 0.055497 BFGS: 71 15:55:20 -62.137748 0.049796 BFGS: 72 15:55:20 -62.138345 0.056117 BFGS: 73 15:55:20 -62.139034 0.080607 BFGS: 74 15:55:20 -62.139823 0.077232 BFGS: 75 15:55:21 -62.140573 0.050229 BFGS: 76 15:55:21 -62.141127 0.042460 BFGS: 77 15:55:21 -62.141542 0.044201 BFGS: 78 15:55:21 -62.141936 0.046412 BFGS: 79 15:55:21 -62.142287 0.032503 BFGS: 80 15:55:22 -62.142532 0.027641 BFGS: 81 15:55:22 -62.142678 0.022706 BFGS: 82 15:55:22 -62.142785 0.023331 BFGS: 83 15:55:23 -62.142895 0.022799 BFGS: 84 15:55:23 -62.143000 0.023717 BFGS: 85 15:55:23 -62.143089 0.018343 BFGS: 86 15:55:24 -62.143165 0.017559 BFGS: 87 15:55:24 -62.143230 0.016219 BFGS: 88 15:55:24 -62.143279 0.014567 BFGS: 89 15:55:25 -62.143313 0.012000 BFGS: 90 15:55:25 -62.143336 0.009439 BFGS: 91 15:55:26 -62.143354 0.007628 BFGS: 92 15:55:26 -62.143368 0.007361 BFGS: 93 15:55:26 -62.143382 0.008852 BFGS: 94 15:55:27 -62.143399 0.010018 BFGS: 95 15:55:27 -62.143422 0.010381 BFGS: 96 15:55:27 -62.143446 0.008343 BFGS: 97 15:55:28 -62.143466 0.008658 BFGS: 98 15:55:28 -62.143489 0.010502 BFGS: 99 15:55:28 -62.143524 0.012976 BFGS: 100 15:55:29 -62.143585 0.014766 BFGS: 101 15:55:29 -62.143753 0.035387 BFGS: 102 15:55:30 -62.144112 0.041815 BFGS: 103 15:55:30 -62.146152 0.129509 BFGS: 104 15:55:30 -62.146153 0.136464 BFGS: 105 15:55:31 -62.147696 0.163035 BFGS: 106 15:55:31 -62.147675 0.203585 BFGS: 107 15:55:32 -62.149126 0.132476 BFGS: 108 15:55:32 -62.150477 0.140091 BFGS: 109 15:55:32 -62.155480 0.098544 BFGS: 110 15:55:33 -62.157728 0.072393 BFGS: 111 15:55:33 -62.158584 0.066222 BFGS: 112 15:55:33 -62.159168 0.056067 BFGS: 113 15:55:34 -62.160795 0.103442 BFGS: 114 15:55:34 -62.161930 0.113821 BFGS: 115 15:55:34 -62.163380 0.103945 BFGS: 116 15:55:35 -62.164492 0.071466 BFGS: 117 15:55:35 -62.165681 0.076100 BFGS: 118 15:55:35 -62.166664 0.062917 BFGS: 119 15:55:36 -62.167265 0.051258 BFGS: 120 15:55:36 -62.167578 0.049691 BFGS: 121 15:55:37 -62.168386 0.058734 BFGS: 122 15:55:37 -62.169328 0.114194 BFGS: 123 15:55:37 -62.172320 0.201548 BFGS: 124 15:55:38 -62.175484 0.103922 BFGS: 125 15:55:38 -62.178844 0.053687 BFGS: 126 15:55:39 -62.179158 0.076137 BFGS: 127 15:55:39 -62.178951 0.111047 BFGS: 128 15:55:39 -62.180202 0.039373 BFGS: 129 15:55:40 -62.180344 0.036552 BFGS: 130 15:55:40 -62.180602 0.031501 BFGS: 131 15:55:41 -62.180812 0.028449 BFGS: 132 15:55:41 -62.180982 0.027009 BFGS: 133 15:55:41 -62.181128 0.026360 BFGS: 134 15:55:42 -62.181302 0.026073 BFGS: 135 15:55:42 -62.181496 0.028965 BFGS: 136 15:55:43 -62.181671 0.027515 BFGS: 137 15:55:43 -62.181810 0.025203 BFGS: 138 15:55:43 -62.181938 0.019774 BFGS: 139 15:55:44 -62.182061 0.021609 BFGS: 140 15:55:44 -62.182149 0.016869 BFGS: 141 15:55:44 -62.182189 0.009598 BFGS: 142 15:55:45 -62.182204 0.006438 BFGS: 143 15:55:45 -62.182209 0.003510 BFGS: 144 15:55:46 -62.182212 0.002592 BFGS: 145 15:55:46 -62.182213 0.002123 BFGS: 146 15:55:47 -62.182213 0.001827 BFGS: 147 15:55:47 -62.182215 0.002559 BFGS: 148 15:55:47 -62.182216 0.003138 BFGS: 149 15:55:48 -62.182218 0.002538 BFGS: 150 15:55:48 -62.182219 0.001528 BFGS: 151 15:55:48 -62.182219 0.001423 BFGS: 152 15:55:49 -62.182220 0.001543 BFGS: 153 15:55:49 -62.182221 0.001638 BFGS: 154 15:55:49 -62.182222 0.001538 BFGS: 155 15:55:49 -62.182222 0.001328 BFGS: 156 15:55:50 -62.182222 0.001170 BFGS: 157 15:55:50 -62.182222 0.001019 BFGS: 158 15:55:50 -62.182222 0.000954 BFGS: 159 15:55:51 -62.182222 0.000947 BFGS: 160 15:55:51 -62.182223 0.000818 BFGS: 161 15:55:51 -62.182223 0.000741 BFGS: 162 15:55:52 -62.182223 0.000601 BFGS: 163 15:55:52 -62.182223 0.000403 BFGS: 164 15:55:53 -62.182223 0.000269 BFGS: 165 15:55:53 -62.182223 0.000085 BFGS: 166 15:55:54 -62.182223 0.000018 BFGS: 167 15:55:54 -62.182223 0.000006 BFGS: 168 15:55:54 -62.182223 0.000001 BFGS: 169 15:55:55 -62.182223 0.000000 BFGS: 170 15:55:55 -62.182223 0.000000 BFGS: 171 15:55:55 -62.182223 0.000000 BFGS: 172 15:55:56 -62.182223 0.000000 Minimization converged after 172 steps. Maximum force component: 6.624912385272003e-09 eV/Angstrom Maximum stress component: 1.3268351778049687e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.27667948 0.39844385 0.05262196] [0.72332052 0.60155615 0.94737804] [0.00245488 0.33000726 0.36033817] [0.99754512 0.66999274 0.63966183] [0.37184879 0.74930164 0.90766198] [0.62815121 0.25069836 0.09233802] [0.05087363 0.68054046 0.15517377] [0.94912637 0.31945954 0.84482623] [0.2744264 0.02966472 0.33288857] [0.7255736 0.97033528 0.66711143] [0.56476729 0.88816265 0.23239362] [0.43523271 0.11183735 0.76760638] [0.35649867 0.67640951 0.44163435] [0.64350133 0.32359049 0.55836565] [0.09178522 0.994549 0.80116937] [0.90821478 0.005451 0.19883063]] cellpar = Cell([[7.305219065019366, -0.04146384200785611, 0.18442454685796342], [1.2259594689689892, 6.706510494372399, -0.10804913572371028], [-1.1020458811946627, 1.2122920711008771, 4.819153222400026]]) forces = [[ 1.25332799e-09 -3.35290228e-09 -9.41284763e-10] [-1.25332799e-09 3.35290228e-09 9.41284763e-10] [ 1.67245984e-10 -4.65844844e-09 2.13740430e-09] [-1.67245984e-10 4.65844844e-09 -2.13740430e-09] [-1.58952991e-09 3.24568548e-09 -3.48287448e-09] [ 1.58952991e-09 -3.24568548e-09 3.48287448e-09] [ 1.07849055e-09 -5.81982201e-10 -8.46946306e-10] [-1.07849055e-09 5.81982201e-10 8.46946306e-10] [ 1.29066801e-09 6.62491239e-09 6.86013017e-10] [-1.29066801e-09 -6.62491239e-09 -6.86013017e-10] [ 2.32345820e-09 2.73837126e-09 2.04132469e-09] [-2.32345820e-09 -2.73837126e-09 -2.04132469e-09] [ 2.98328306e-09 -2.97617878e-09 2.67644779e-09] [-2.98328306e-09 2.97617878e-09 -2.67644779e-09] [-2.40801844e-09 5.26057877e-09 4.41079771e-10] [ 2.40801844e-09 -5.26057877e-09 -4.41079771e-10]] stress = [ 1.03906544e-10 1.32683518e-10 3.03779898e-11 -2.33402948e-11 -2.04523690e-11 -1.45920607e-12] energy per atom = -3.8863889245232395 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0