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: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== 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 11:10:11 -57.492291 2.2573 BFGS: 1 11:10:11 -57.965207 2.2394 BFGS: 2 11:10:11 -58.510505 1.4837 BFGS: 3 11:10:11 -58.988111 1.2874 BFGS: 4 11:10:12 -59.390048 1.2876 BFGS: 5 11:10:12 -59.647588 2.0947 BFGS: 6 11:10:12 -59.942065 3.4050 BFGS: 7 11:10:12 -60.269544 0.9755 BFGS: 8 11:10:12 -60.371767 0.7807 BFGS: 9 11:10:12 -60.598661 0.7840 BFGS: 10 11:10:12 -60.741454 0.7466 BFGS: 11 11:10:12 -60.849488 0.7572 BFGS: 12 11:10:12 -60.946673 0.7028 BFGS: 13 11:10:12 -61.041774 0.6910 BFGS: 14 11:10:12 -61.134200 0.6807 BFGS: 15 11:10:12 -61.219635 0.6593 BFGS: 16 11:10:12 -61.294672 0.6174 BFGS: 17 11:10:12 -61.360299 0.5772 BFGS: 18 11:10:12 -61.419065 0.6616 BFGS: 19 11:10:12 -61.468770 0.7848 BFGS: 20 11:10:12 -61.509698 0.7589 BFGS: 21 11:10:12 -61.545311 0.6465 BFGS: 22 11:10:12 -61.577330 0.5067 BFGS: 23 11:10:12 -61.605477 0.3735 BFGS: 24 11:10:12 -61.629142 0.3357 BFGS: 25 11:10:12 -61.649132 0.3086 BFGS: 26 11:10:12 -61.667732 0.3046 BFGS: 27 11:10:12 -61.687340 0.3934 BFGS: 28 11:10:12 -61.709027 0.4062 BFGS: 29 11:10:12 -61.732203 0.4396 BFGS: 30 11:10:12 -61.755446 0.4533 BFGS: 31 11:10:12 -61.778145 0.4385 BFGS: 32 11:10:12 -61.800130 0.4039 BFGS: 33 11:10:12 -61.821197 0.3566 BFGS: 34 11:10:12 -61.841173 0.3201 BFGS: 35 11:10:12 -61.859927 0.3242 BFGS: 36 11:10:12 -61.877494 0.3234 BFGS: 37 11:10:12 -61.894047 0.3178 BFGS: 38 11:10:12 -61.910063 0.3072 BFGS: 39 11:10:12 -61.926987 0.2895 BFGS: 40 11:10:12 -61.944757 0.3036 BFGS: 41 11:10:12 -61.960631 0.2608 BFGS: 42 11:10:12 -61.980409 0.2168 BFGS: 43 11:10:12 -61.995665 0.3557 BFGS: 44 11:10:12 -62.006434 0.3674 BFGS: 45 11:10:12 -62.021533 0.3955 BFGS: 46 11:10:12 -62.037422 0.2667 BFGS: 47 11:10:12 -62.046070 0.1834 BFGS: 48 11:10:12 -62.057507 0.1735 BFGS: 49 11:10:13 -62.063026 0.1931 BFGS: 50 11:10:13 -62.069392 0.1740 BFGS: 51 11:10:13 -62.074940 0.1313 BFGS: 52 11:10:13 -62.079960 0.1549 BFGS: 53 11:10:13 -62.083429 0.1198 BFGS: 54 11:10:13 -62.086616 0.1100 BFGS: 55 11:10:13 -62.089834 0.1082 BFGS: 56 11:10:13 -62.092457 0.1097 BFGS: 57 11:10:13 -62.094865 0.1325 BFGS: 58 11:10:13 -62.097939 0.1386 BFGS: 59 11:10:13 -62.101930 0.1196 BFGS: 60 11:10:13 -62.106467 0.1204 BFGS: 61 11:10:13 -62.110841 0.1246 BFGS: 62 11:10:13 -62.115056 0.1260 BFGS: 63 11:10:13 -62.119636 0.1520 BFGS: 64 11:10:13 -62.124600 0.1562 BFGS: 65 11:10:13 -62.128679 0.1263 BFGS: 66 11:10:13 -62.131463 0.1086 BFGS: 67 11:10:13 -62.133299 0.1065 BFGS: 68 11:10:13 -62.134795 0.0794 BFGS: 69 11:10:13 -62.136114 0.0887 BFGS: 70 11:10:13 -62.137087 0.0556 BFGS: 71 11:10:13 -62.137751 0.0497 BFGS: 72 11:10:13 -62.138348 0.0563 BFGS: 73 11:10:13 -62.139036 0.0807 BFGS: 74 11:10:13 -62.139826 0.0772 BFGS: 75 11:10:13 -62.140576 0.0502 BFGS: 76 11:10:13 -62.141128 0.0424 BFGS: 77 11:10:13 -62.141543 0.0443 BFGS: 78 11:10:13 -62.141937 0.0464 BFGS: 79 11:10:13 -62.142289 0.0325 BFGS: 80 11:10:13 -62.142533 0.0276 BFGS: 81 11:10:13 -62.142678 0.0227 BFGS: 82 11:10:13 -62.142786 0.0233 BFGS: 83 11:10:13 -62.142895 0.0228 BFGS: 84 11:10:13 -62.143000 0.0237 BFGS: 85 11:10:13 -62.143089 0.0183 BFGS: 86 11:10:13 -62.143165 0.0176 BFGS: 87 11:10:13 -62.143230 0.0162 BFGS: 88 11:10:13 -62.143280 0.0146 BFGS: 89 11:10:14 -62.143313 0.0120 BFGS: 90 11:10:14 -62.143336 0.0094 BFGS: 91 11:10:14 -62.143354 0.0076 BFGS: 92 11:10:14 -62.143368 0.0074 BFGS: 93 11:10:14 -62.143382 0.0089 BFGS: 94 11:10:14 -62.143400 0.0100 BFGS: 95 11:10:14 -62.143422 0.0104 BFGS: 96 11:10:15 -62.143446 0.0083 BFGS: 97 11:10:15 -62.143467 0.0087 BFGS: 98 11:10:15 -62.143489 0.0105 BFGS: 99 11:10:16 -62.143524 0.0130 BFGS: 100 11:10:16 -62.143586 0.0148 BFGS: 101 11:10:16 -62.143754 0.0356 BFGS: 102 11:10:17 -62.144063 0.0434 BFGS: 103 11:10:17 -62.147066 0.1081 BFGS: 104 11:10:18 -62.149049 0.1105 BFGS: 105 11:10:18 -62.152654 0.1441 BFGS: 106 11:10:18 -62.152488 0.2030 BFGS: 107 11:10:18 -62.155154 0.1091 BFGS: 108 11:10:19 -62.156328 0.0708 BFGS: 109 11:10:19 -62.157737 0.0490 BFGS: 110 11:10:19 -62.158202 0.0477 BFGS: 111 11:10:19 -62.159121 0.0577 BFGS: 112 11:10:20 -62.160435 0.0808 BFGS: 113 11:10:20 -62.162519 0.0941 BFGS: 114 11:10:20 -62.164398 0.0787 BFGS: 115 11:10:20 -62.165450 0.0655 BFGS: 116 11:10:20 -62.165997 0.0773 BFGS: 117 11:10:20 -62.166688 0.0925 BFGS: 118 11:10:20 -62.167445 0.0778 BFGS: 119 11:10:20 -62.167987 0.0681 BFGS: 120 11:10:20 -62.168509 0.0544 BFGS: 121 11:10:21 -62.168943 0.0537 BFGS: 122 11:10:21 -62.169349 0.0453 BFGS: 123 11:10:21 -62.169674 0.0260 BFGS: 124 11:10:21 -62.169795 0.0234 BFGS: 125 11:10:21 -62.169865 0.0227 BFGS: 126 11:10:22 -62.169949 0.0255 BFGS: 127 11:10:22 -62.170037 0.0227 BFGS: 128 11:10:22 -62.170092 0.0109 BFGS: 129 11:10:22 -62.170116 0.0091 BFGS: 130 11:10:22 -62.170131 0.0086 BFGS: 131 11:10:22 -62.170152 0.0128 BFGS: 132 11:10:22 -62.170180 0.0132 BFGS: 133 11:10:22 -62.170212 0.0096 BFGS: 134 11:10:22 -62.170238 0.0084 BFGS: 135 11:10:22 -62.170258 0.0065 BFGS: 136 11:10:22 -62.170271 0.0053 BFGS: 137 11:10:22 -62.170278 0.0037 BFGS: 138 11:10:22 -62.170281 0.0028 BFGS: 139 11:10:22 -62.170283 0.0022 BFGS: 140 11:10:22 -62.170284 0.0018 BFGS: 141 11:10:22 -62.170285 0.0013 BFGS: 142 11:10:22 -62.170285 0.0005 BFGS: 143 11:10:23 -62.170285 0.0002 BFGS: 144 11:10:23 -62.170285 0.0002 BFGS: 145 11:10:23 -62.170285 0.0002 BFGS: 146 11:10:23 -62.170285 0.0002 BFGS: 147 11:10:23 -62.170285 0.0003 BFGS: 148 11:10:23 -62.170285 0.0004 BFGS: 149 11:10:23 -62.170285 0.0003 BFGS: 150 11:10:23 -62.170285 0.0002 BFGS: 151 11:10:23 -62.170285 0.0001 BFGS: 152 11:10:23 -62.170285 0.0000 BFGS: 153 11:10:23 -62.170285 0.0000 BFGS: 154 11:10:23 -62.170285 0.0000 BFGS: 155 11:10:23 -62.170285 0.0000 BFGS: 156 11:10:23 -62.170285 0.0000 BFGS: 157 11:10:23 -62.170285 0.0000 BFGS: 158 11:10:23 -62.170285 0.0000 BFGS: 159 11:10:23 -62.170285 0.0000 BFGS: 160 11:10:23 -62.170285 0.0000 BFGS: 161 11:10:23 -62.170285 0.0000 Minimization converged after 161 steps. Maximum force component: 6.103818877851299e-09 eV/Angstrom Maximum stress component: 1.7088895563728084e-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 = [[0.27715345 0.39621224 0.05508214] [0.72284655 0.60378776 0.94491786] [0.00347366 0.3300258 0.36081042] [0.99652634 0.6699742 0.63918958] [0.37468215 0.7462837 0.92394059] [0.62531785 0.2537163 0.07605941] [0.04863425 0.68062975 0.15489548] [0.95136575 0.31937025 0.84510452] [0.27571329 0.02545447 0.33283112] [0.72428671 0.97454553 0.66716888] [0.56917391 0.89001028 0.23502214] [0.43082609 0.10998972 0.76497786] [0.35648249 0.6712522 0.4402604 ] [0.64351751 0.3287478 0.5597396 ] [0.09110182 0.9923703 0.80031883] [0.90889818 0.0076297 0.19968117]] cellpar = Cell([[7.3421573375512095, 0.020151920961311003, 0.2017655567953199], [1.279878970163075, 6.7047310395166315, -0.07609606827242692], [-1.091258609707208, 1.2181265910077295, 4.799168067014595]]) forces = [[-1.62394209e-09 -2.11116991e-09 -3.37212341e-10] [ 1.62394209e-09 2.11116991e-09 3.37212341e-10] [-1.05091049e-09 1.47957642e-09 1.32664979e-09] [ 1.05091049e-09 -1.47957642e-09 -1.32664979e-09] [-4.60602449e-09 8.66503331e-11 1.30130125e-09] [ 4.60602449e-09 -8.66503331e-11 -1.30130125e-09] [ 5.86598173e-10 2.55190807e-09 3.00059465e-09] [-5.86598173e-10 -2.55190807e-09 -3.00059465e-09] [ 4.37966900e-09 -6.10381888e-09 -1.31245164e-09] [-4.37966900e-09 6.10381888e-09 1.31245164e-09] [-2.70191445e-09 3.43815089e-09 -7.75029465e-10] [ 2.70191445e-09 -3.43815089e-09 7.75029465e-10] [ 1.99918988e-10 4.70093693e-09 -1.43278118e-09] [-1.99918988e-10 -4.70093693e-09 1.43278118e-09] [ 3.31280374e-09 3.64969721e-10 5.11834547e-09] [-3.31280374e-09 -3.64969721e-10 -5.11834547e-09]] stress = [ 1.00306876e-10 1.62382502e-10 1.70888956e-10 9.11118414e-11 -3.80256971e-11 -5.03635291e-11] energy per atom = -3.885642829459865 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0