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 13:23:00 -57.492291 2.2573 BFGS: 1 13:23:00 -57.965207 2.2394 BFGS: 2 13:23:00 -58.510505 1.4837 BFGS: 3 13:23:00 -58.988111 1.2874 BFGS: 4 13:23:00 -59.390048 1.2876 BFGS: 5 13:23:00 -59.647588 2.0947 BFGS: 6 13:23:00 -59.942065 3.4050 BFGS: 7 13:23:00 -60.269544 0.9755 BFGS: 8 13:23:00 -60.371767 0.7807 BFGS: 9 13:23:00 -60.598661 0.7840 BFGS: 10 13:23:00 -60.741454 0.7466 BFGS: 11 13:23:00 -60.849488 0.7572 BFGS: 12 13:23:00 -60.946673 0.7028 BFGS: 13 13:23:00 -61.041774 0.6910 BFGS: 14 13:23:00 -61.134200 0.6807 BFGS: 15 13:23:01 -61.219635 0.6593 BFGS: 16 13:23:01 -61.294672 0.6174 BFGS: 17 13:23:01 -61.360299 0.5772 BFGS: 18 13:23:01 -61.419065 0.6616 BFGS: 19 13:23:01 -61.468770 0.7848 BFGS: 20 13:23:01 -61.509698 0.7589 BFGS: 21 13:23:01 -61.545311 0.6465 BFGS: 22 13:23:01 -61.577330 0.5067 BFGS: 23 13:23:01 -61.605477 0.3735 BFGS: 24 13:23:01 -61.629142 0.3357 BFGS: 25 13:23:01 -61.649132 0.3086 BFGS: 26 13:23:01 -61.667732 0.3046 BFGS: 27 13:23:01 -61.687340 0.3934 BFGS: 28 13:23:01 -61.709027 0.4062 BFGS: 29 13:23:01 -61.732203 0.4396 BFGS: 30 13:23:01 -61.755446 0.4533 BFGS: 31 13:23:01 -61.778145 0.4385 BFGS: 32 13:23:01 -61.800130 0.4039 BFGS: 33 13:23:01 -61.821197 0.3566 BFGS: 34 13:23:01 -61.841173 0.3201 BFGS: 35 13:23:01 -61.859927 0.3242 BFGS: 36 13:23:01 -61.877494 0.3234 BFGS: 37 13:23:02 -61.894047 0.3178 BFGS: 38 13:23:02 -61.910063 0.3072 BFGS: 39 13:23:02 -61.926987 0.2895 BFGS: 40 13:23:02 -61.944757 0.3036 BFGS: 41 13:23:02 -61.960631 0.2608 BFGS: 42 13:23:02 -61.980409 0.2168 BFGS: 43 13:23:02 -61.995666 0.3557 BFGS: 44 13:23:02 -62.006452 0.3674 BFGS: 45 13:23:02 -62.021492 0.3960 BFGS: 46 13:23:02 -62.037405 0.2670 BFGS: 47 13:23:02 -62.046059 0.1834 BFGS: 48 13:23:02 -62.057491 0.1734 BFGS: 49 13:23:02 -62.063019 0.1931 BFGS: 50 13:23:02 -62.069381 0.1741 BFGS: 51 13:23:02 -62.074932 0.1310 BFGS: 52 13:23:02 -62.079957 0.1539 BFGS: 53 13:23:03 -62.083431 0.1201 BFGS: 54 13:23:03 -62.086617 0.1099 BFGS: 55 13:23:03 -62.089829 0.1084 BFGS: 56 13:23:03 -62.092454 0.1095 BFGS: 57 13:23:03 -62.094863 0.1325 BFGS: 58 13:23:03 -62.097935 0.1386 BFGS: 59 13:23:03 -62.101921 0.1196 BFGS: 60 13:23:03 -62.106460 0.1203 BFGS: 61 13:23:04 -62.110836 0.1245 BFGS: 62 13:23:04 -62.115053 0.1259 BFGS: 63 13:23:04 -62.119630 0.1520 BFGS: 64 13:23:04 -62.124594 0.1562 BFGS: 65 13:23:04 -62.128675 0.1263 BFGS: 66 13:23:04 -62.131460 0.1085 BFGS: 67 13:23:04 -62.133293 0.1075 BFGS: 68 13:23:04 -62.134786 0.0793 BFGS: 69 13:23:04 -62.136106 0.0889 BFGS: 70 13:23:04 -62.137085 0.0555 BFGS: 71 13:23:04 -62.137748 0.0498 BFGS: 72 13:23:05 -62.138345 0.0561 BFGS: 73 13:23:05 -62.139034 0.0806 BFGS: 74 13:23:05 -62.139823 0.0772 BFGS: 75 13:23:05 -62.140573 0.0502 BFGS: 76 13:23:05 -62.141127 0.0425 BFGS: 77 13:23:05 -62.141542 0.0442 BFGS: 78 13:23:05 -62.141936 0.0464 BFGS: 79 13:23:05 -62.142287 0.0325 BFGS: 80 13:23:05 -62.142532 0.0276 BFGS: 81 13:23:05 -62.142678 0.0227 BFGS: 82 13:23:05 -62.142785 0.0233 BFGS: 83 13:23:05 -62.142895 0.0228 BFGS: 84 13:23:06 -62.143000 0.0237 BFGS: 85 13:23:06 -62.143089 0.0183 BFGS: 86 13:23:06 -62.143165 0.0176 BFGS: 87 13:23:06 -62.143230 0.0162 BFGS: 88 13:23:06 -62.143279 0.0146 BFGS: 89 13:23:06 -62.143313 0.0120 BFGS: 90 13:23:06 -62.143336 0.0094 BFGS: 91 13:23:06 -62.143354 0.0076 BFGS: 92 13:23:06 -62.143368 0.0074 BFGS: 93 13:23:06 -62.143382 0.0089 BFGS: 94 13:23:06 -62.143399 0.0100 BFGS: 95 13:23:06 -62.143422 0.0104 BFGS: 96 13:23:06 -62.143446 0.0083 BFGS: 97 13:23:07 -62.143466 0.0087 BFGS: 98 13:23:07 -62.143489 0.0105 BFGS: 99 13:23:07 -62.143524 0.0130 BFGS: 100 13:23:07 -62.143585 0.0148 BFGS: 101 13:23:07 -62.143753 0.0354 BFGS: 102 13:23:07 -62.144112 0.0418 BFGS: 103 13:23:07 -62.146152 0.1295 BFGS: 104 13:23:07 -62.146153 0.1365 BFGS: 105 13:23:07 -62.147696 0.1630 BFGS: 106 13:23:07 -62.147675 0.2036 BFGS: 107 13:23:07 -62.149126 0.1325 BFGS: 108 13:23:07 -62.150477 0.1401 BFGS: 109 13:23:08 -62.155480 0.0986 BFGS: 110 13:23:08 -62.157728 0.0724 BFGS: 111 13:23:08 -62.158584 0.0662 BFGS: 112 13:23:08 -62.159168 0.0561 BFGS: 113 13:23:08 -62.160795 0.1034 BFGS: 114 13:23:08 -62.161930 0.1138 BFGS: 115 13:23:08 -62.163380 0.1039 BFGS: 116 13:23:08 -62.164492 0.0715 BFGS: 117 13:23:08 -62.165681 0.0761 BFGS: 118 13:23:08 -62.166664 0.0629 BFGS: 119 13:23:08 -62.167265 0.0513 BFGS: 120 13:23:08 -62.167578 0.0497 BFGS: 121 13:23:09 -62.168385 0.0587 BFGS: 122 13:23:09 -62.169344 0.1135 BFGS: 123 13:23:09 -62.172321 0.2020 BFGS: 124 13:23:09 -62.175469 0.1047 BFGS: 125 13:23:09 -62.178870 0.0566 BFGS: 126 13:23:09 -62.179640 0.0575 BFGS: 127 13:23:09 -62.177753 0.1653 BFGS: 128 13:23:09 -62.180213 0.0389 BFGS: 129 13:23:09 -62.180360 0.0366 BFGS: 130 13:23:09 -62.180548 0.0338 BFGS: 131 13:23:09 -62.180843 0.0283 BFGS: 132 13:23:09 -62.180980 0.0269 BFGS: 133 13:23:09 -62.181146 0.0261 BFGS: 134 13:23:10 -62.181307 0.0249 BFGS: 135 13:23:10 -62.181510 0.0281 BFGS: 136 13:23:10 -62.181678 0.0259 BFGS: 137 13:23:10 -62.181819 0.0243 BFGS: 138 13:23:10 -62.181945 0.0180 BFGS: 139 13:23:10 -62.182068 0.0176 BFGS: 140 13:23:10 -62.182153 0.0135 BFGS: 141 13:23:10 -62.182191 0.0097 BFGS: 142 13:23:10 -62.182204 0.0061 BFGS: 143 13:23:10 -62.182210 0.0036 BFGS: 144 13:23:10 -62.182212 0.0023 BFGS: 145 13:23:10 -62.182212 0.0021 BFGS: 146 13:23:11 -62.182213 0.0019 BFGS: 147 13:23:11 -62.182215 0.0028 BFGS: 148 13:23:11 -62.182216 0.0034 BFGS: 149 13:23:11 -62.182218 0.0026 BFGS: 150 13:23:11 -62.182219 0.0015 BFGS: 151 13:23:11 -62.182219 0.0015 BFGS: 152 13:23:11 -62.182220 0.0015 BFGS: 153 13:23:11 -62.182221 0.0016 BFGS: 154 13:23:11 -62.182222 0.0015 BFGS: 155 13:23:11 -62.182222 0.0013 BFGS: 156 13:23:11 -62.182222 0.0012 BFGS: 157 13:23:12 -62.182222 0.0010 BFGS: 158 13:23:12 -62.182222 0.0010 BFGS: 159 13:23:12 -62.182222 0.0009 BFGS: 160 13:23:12 -62.182223 0.0008 BFGS: 161 13:23:12 -62.182223 0.0007 BFGS: 162 13:23:12 -62.182223 0.0006 BFGS: 163 13:23:12 -62.182223 0.0004 BFGS: 164 13:23:12 -62.182223 0.0003 BFGS: 165 13:23:12 -62.182223 0.0001 BFGS: 166 13:23:12 -62.182223 0.0000 BFGS: 167 13:23:12 -62.182223 0.0000 BFGS: 168 13:23:12 -62.182223 0.0000 BFGS: 169 13:23:12 -62.182223 0.0000 BFGS: 170 13:23:12 -62.182223 0.0000 BFGS: 171 13:23:12 -62.182223 0.0000 BFGS: 172 13:23:12 -62.182223 0.0000 Minimization converged after 172 steps. Maximum force component: 5.236818097105611e-09 eV/Angstrom Maximum stress component: 1.5664201784497865e-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([[7.305219066334637, -0.041464568638804745, 0.1844243288752319], [1.2259601320572306, 6.7065103731258775, -0.10804914197415216], [-1.1020456173412416, 1.212292158629581, 4.819153260706846]]) forces = [[ 1.45412566e-09 -4.02268491e-09 -1.35832665e-09] [-1.45412566e-09 4.02268491e-09 1.35832665e-09] [-5.99753808e-10 -2.87489500e-09 2.12054393e-09] [ 5.99753808e-10 2.87489500e-09 -2.12054393e-09] [-1.31172954e-09 3.49831477e-09 -4.43870967e-09] [ 1.31172954e-09 -3.49831477e-09 4.43870967e-09] [ 1.67983878e-09 4.91578753e-10 -1.14360435e-09] [-1.67983878e-09 -4.91578753e-10 1.14360435e-09] [ 2.15927466e-09 5.23681810e-09 2.73345298e-10] [-2.15927466e-09 -5.23681810e-09 -2.73345298e-10] [ 9.50366194e-10 3.26789580e-09 1.19582318e-09] [-9.50366194e-10 -3.26789580e-09 -1.19582318e-09] [ 1.65437784e-09 -1.84021132e-09 3.02714231e-09] [-1.65437784e-09 1.84021132e-09 -3.02714231e-09] [-1.61826445e-09 3.32166535e-09 1.12154623e-09] [ 1.61826445e-09 -3.32166535e-09 -1.12154623e-09]] stress = [ 1.21389775e-10 1.56642018e-10 3.74354994e-11 -2.86976351e-11 -2.43639608e-11 -2.07580640e-11] energy per atom = -3.886388924523238 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0