element(s): ['Al', 'Fe'] AFLOW prototype label: A6B_oC28_63_efg_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.412', '0.86577172', '1.1859822', '0.54396069', '0.67622092', '0.85606571', '0.10034383', '0.1825635', '0.21366867'] model name: MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Fe'] representative atom coordinates = [[0.67622092 0. 0. ] [0. 0.85606571 0.10034383] [0.6825635 0.71366867 0.25 ] [0. 0.54396069 0.25 ]] spacegroup = 63 cell = [[7.412, 0, 0], [0, 6.4171, 0], [0, 0, 8.7905]] ========================================= Step Time Energy fmax BFGS: 0 17:02:17 -85.301020 0.6799 BFGS: 1 17:02:17 -85.361362 0.6603 BFGS: 2 17:02:17 -85.536163 0.5802 BFGS: 3 17:02:17 -85.590407 0.5287 BFGS: 4 17:02:17 -85.626774 0.4863 BFGS: 5 17:02:17 -85.675650 0.4292 BFGS: 6 17:02:17 -85.719576 0.3731 BFGS: 7 17:02:17 -85.755107 0.3329 BFGS: 8 17:02:17 -85.781010 0.3026 BFGS: 9 17:02:17 -85.803759 0.3021 BFGS: 10 17:02:17 -85.833296 0.2716 BFGS: 11 17:02:17 -85.857554 0.2042 BFGS: 12 17:02:17 -85.876150 0.1685 BFGS: 13 17:02:17 -85.888967 0.1476 BFGS: 14 17:02:17 -85.896603 0.1232 BFGS: 15 17:02:17 -85.903158 0.1411 BFGS: 16 17:02:17 -85.913963 0.1483 BFGS: 17 17:02:18 -85.925683 0.1190 BFGS: 18 17:02:18 -85.935830 0.1034 BFGS: 19 17:02:18 -85.939480 0.1182 BFGS: 20 17:02:18 -85.940656 0.1189 BFGS: 21 17:02:18 -85.941854 0.1189 BFGS: 22 17:02:18 -85.944092 0.1219 BFGS: 23 17:02:18 -85.948120 0.1328 BFGS: 24 17:02:18 -85.953657 0.1552 BFGS: 25 17:02:18 -85.959951 0.1871 BFGS: 26 17:02:18 -85.967233 0.2240 BFGS: 27 17:02:18 -85.975252 0.2599 BFGS: 28 17:02:18 -85.983836 0.2945 BFGS: 29 17:02:18 -85.992861 0.3285 BFGS: 30 17:02:18 -86.001808 0.3622 BFGS: 31 17:02:18 -86.010613 0.3955 BFGS: 32 17:02:18 -86.019094 0.4286 BFGS: 33 17:02:18 -86.027333 0.4612 BFGS: 34 17:02:18 -86.035476 0.4933 BFGS: 35 17:02:18 -86.043270 0.5248 BFGS: 36 17:02:18 -86.050657 0.5555 BFGS: 37 17:02:18 -86.058753 0.5839 BFGS: 38 17:02:18 -86.069044 0.6094 BFGS: 39 17:02:18 -86.082839 0.6289 BFGS: 40 17:02:18 -86.102884 0.6436 BFGS: 41 17:02:18 -86.126864 0.6581 BFGS: 42 17:02:18 -86.153487 0.6731 BFGS: 43 17:02:18 -86.181596 0.6905 BFGS: 44 17:02:18 -86.211233 0.7111 BFGS: 45 17:02:18 -86.242749 0.7368 BFGS: 46 17:02:18 -86.277049 0.7694 BFGS: 47 17:02:18 -86.315288 0.8110 BFGS: 48 17:02:18 -86.358682 0.8615 BFGS: 49 17:02:19 -86.407640 0.9166 BFGS: 50 17:02:19 -86.460741 0.9656 BFGS: 51 17:02:19 -86.515274 0.9968 BFGS: 52 17:02:19 -86.566225 1.0081 BFGS: 53 17:02:19 -86.602216 0.9877 BFGS: 54 17:02:19 -86.642058 0.9717 BFGS: 55 17:02:19 -86.682041 0.9500 BFGS: 56 17:02:19 -86.726839 0.9264 BFGS: 57 17:02:19 -86.774810 0.9005 BFGS: 58 17:02:19 -86.824689 0.8723 BFGS: 59 17:02:19 -86.875090 0.8419 BFGS: 60 17:02:19 -86.924925 0.8098 BFGS: 61 17:02:19 -86.973143 0.7765 BFGS: 62 17:02:19 -87.019042 0.7426 BFGS: 63 17:02:19 -87.062039 0.7086 BFGS: 64 17:02:19 -87.101875 0.6750 BFGS: 65 17:02:19 -87.138253 0.6327 BFGS: 66 17:02:19 -87.172197 0.5887 BFGS: 67 17:02:19 -87.203283 0.5482 BFGS: 68 17:02:19 -87.231067 0.5117 BFGS: 69 17:02:19 -87.255990 0.4797 BFGS: 70 17:02:19 -87.278508 0.4529 BFGS: 71 17:02:19 -87.299306 0.4307 BFGS: 72 17:02:19 -87.318760 0.4137 BFGS: 73 17:02:19 -87.337289 0.4004 BFGS: 74 17:02:19 -87.355046 0.3905 BFGS: 75 17:02:19 -87.372203 0.3822 BFGS: 76 17:02:19 -87.388800 0.3744 BFGS: 77 17:02:19 -87.404909 0.3656 BFGS: 78 17:02:20 -87.420596 0.3552 BFGS: 79 17:02:20 -87.436001 0.3428 BFGS: 80 17:02:20 -87.451301 0.3402 BFGS: 81 17:02:20 -87.466693 0.3419 BFGS: 82 17:02:20 -87.482348 0.3435 BFGS: 83 17:02:20 -87.498397 0.3447 BFGS: 84 17:02:20 -87.514918 0.3454 BFGS: 85 17:02:20 -87.531985 0.3454 BFGS: 86 17:02:20 -87.549687 0.3447 BFGS: 87 17:02:20 -87.568135 0.3432 BFGS: 88 17:02:20 -87.587479 0.3408 BFGS: 89 17:02:20 -87.607914 0.3374 BFGS: 90 17:02:20 -87.629709 0.3328 BFGS: 91 17:02:20 -87.653222 0.3270 BFGS: 92 17:02:20 -87.678934 0.3198 BFGS: 93 17:02:20 -87.707489 0.3111 BFGS: 94 17:02:20 -87.739739 0.3139 BFGS: 95 17:02:20 -87.776788 0.3478 BFGS: 96 17:02:20 -87.820013 0.3826 BFGS: 97 17:02:20 -87.870595 0.4178 BFGS: 98 17:02:20 -87.936483 0.4548 BFGS: 99 17:02:20 -88.023975 0.4891 BFGS: 100 17:02:20 -88.127421 0.5167 BFGS: 101 17:02:20 -88.254329 0.5390 BFGS: 102 17:02:20 -88.576785 0.6744 BFGS: 103 17:02:20 -88.808755 0.2935 BFGS: 104 17:02:20 -88.939174 0.3490 BFGS: 105 17:02:20 -89.060793 0.3887 BFGS: 106 17:02:21 -89.190137 0.4042 BFGS: 107 17:02:21 -89.325474 0.4254 BFGS: 108 17:02:21 -89.465812 0.4462 BFGS: 109 17:02:21 -89.602413 0.4765 BFGS: 110 17:02:21 -89.729005 0.5027 BFGS: 111 17:02:21 -89.820350 0.4852 BFGS: 112 17:02:21 -89.880336 0.4937 BFGS: 113 17:02:21 -89.955480 0.5198 BFGS: 114 17:02:21 -90.025516 0.5473 BFGS: 115 17:02:21 -90.090641 0.5742 BFGS: 116 17:02:21 -90.150832 0.6014 BFGS: 117 17:02:21 -90.206882 0.6252 BFGS: 118 17:02:21 -90.261000 0.6465 BFGS: 119 17:02:21 -90.314638 0.6638 BFGS: 120 17:02:21 -90.368491 0.6728 BFGS: 121 17:02:21 -90.420756 0.6666 BFGS: 122 17:02:21 -90.472087 0.6391 BFGS: 123 17:02:21 -90.524149 0.5887 BFGS: 124 17:02:21 -90.579429 0.5197 BFGS: 125 17:02:21 -90.640150 0.4778 BFGS: 126 17:02:21 -90.706852 0.4716 BFGS: 127 17:02:21 -90.773638 0.4427 BFGS: 128 17:02:21 -90.816665 0.4087 BFGS: 129 17:02:21 -90.848676 0.3734 BFGS: 130 17:02:21 -90.874164 0.3381 BFGS: 131 17:02:21 -90.895220 0.3033 BFGS: 132 17:02:21 -90.912997 0.2690 BFGS: 133 17:02:22 -90.928221 0.2354 BFGS: 134 17:02:22 -90.941395 0.2026 BFGS: 135 17:02:22 -90.952886 0.1790 BFGS: 136 17:02:22 -90.962642 0.1777 BFGS: 137 17:02:22 -90.971039 0.1769 BFGS: 138 17:02:22 -90.978595 0.1746 BFGS: 139 17:02:22 -90.985646 0.1708 BFGS: 140 17:02:22 -90.992404 0.1649 BFGS: 141 17:02:22 -90.998875 0.1555 BFGS: 142 17:02:22 -91.003348 0.1431 BFGS: 143 17:02:22 -91.005536 0.1352 BFGS: 144 17:02:22 -91.007427 0.1283 BFGS: 145 17:02:22 -91.008381 0.1273 BFGS: 146 17:02:22 -91.009611 0.1287 BFGS: 147 17:02:22 -91.011848 0.1330 BFGS: 148 17:02:22 -91.016151 0.1420 BFGS: 149 17:02:22 -91.022234 0.1532 BFGS: 150 17:02:22 -91.026393 0.1565 BFGS: 151 17:02:22 -91.029910 0.1555 BFGS: 152 17:02:22 -91.033184 0.1603 BFGS: 153 17:02:22 -91.036582 0.1707 BFGS: 154 17:02:22 -91.039944 0.1784 BFGS: 155 17:02:22 -91.043681 0.1827 BFGS: 156 17:02:22 -91.047970 0.1832 BFGS: 157 17:02:22 -91.052622 0.1787 BFGS: 158 17:02:22 -91.057455 0.1680 BFGS: 159 17:02:22 -91.062494 0.1511 BFGS: 160 17:02:22 -91.067739 0.1295 BFGS: 161 17:02:22 -91.073045 0.1050 BFGS: 162 17:02:22 -91.078138 0.0787 BFGS: 163 17:02:22 -91.082638 0.0530 BFGS: 164 17:02:23 -91.086069 0.0346 BFGS: 165 17:02:23 -91.087795 0.0092 BFGS: 166 17:02:23 -91.087890 0.0042 BFGS: 167 17:02:23 -91.087913 0.0036 BFGS: 168 17:02:23 -91.087915 0.0032 BFGS: 169 17:02:23 -91.087916 0.0031 BFGS: 170 17:02:23 -91.087916 0.0030 BFGS: 171 17:02:23 -91.087916 0.0030 BFGS: 172 17:02:23 -91.087917 0.0032 BFGS: 173 17:02:23 -91.087918 0.0033 BFGS: 174 17:02:23 -91.087921 0.0033 BFGS: 175 17:02:23 -91.087926 0.0032 BFGS: 176 17:02:23 -91.087936 0.0031 BFGS: 177 17:02:23 -91.087954 0.0039 BFGS: 178 17:02:23 -91.087979 0.0039 BFGS: 179 17:02:23 -91.087997 0.0026 BFGS: 180 17:02:23 -91.088004 0.0010 BFGS: 181 17:02:23 -91.088005 0.0003 BFGS: 182 17:02:23 -91.088005 0.0001 BFGS: 183 17:02:23 -91.088005 0.0000 BFGS: 184 17:02:23 -91.088005 0.0000 BFGS: 185 17:02:23 -91.088005 0.0000 BFGS: 186 17:02:23 -91.088005 0.0000 BFGS: 187 17:02:23 -91.088005 0.0000 BFGS: 188 17:02:23 -91.088005 0.0000 BFGS: 189 17:02:23 -91.088005 0.0000 BFGS: 190 17:02:23 -91.088005 0.0000 Minimization converged after 190 steps. Maximum force component: 8.023670501015184e-09 eV/Angstrom Maximum stress component: 1.0381868544108465e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[7.18623543e-01 5.92396349e-35 0.00000000e+00] [2.81376457e-01 2.12611681e-35 5.00000000e-01] [2.18623543e-01 5.00000000e-01 0.00000000e+00] [7.81376457e-01 5.00000000e-01 5.00000000e-01] [2.81376457e-01 0.00000000e+00 0.00000000e+00] [7.18623543e-01 0.00000000e+00 5.00000000e-01] [7.81376457e-01 5.00000000e-01 0.00000000e+00] [2.18623543e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.95166991e-01 5.61032839e-03] [3.60289019e-36 2.04833009e-01 5.05610328e-01] [6.55338065e-36 7.95166991e-01 4.94389672e-01] [0.00000000e+00 2.04833009e-01 9.94389672e-01] [5.00000000e-01 2.95166991e-01 5.61032839e-03] [5.00000000e-01 7.04833009e-01 5.05610328e-01] [5.00000000e-01 2.95166991e-01 4.94389672e-01] [5.00000000e-01 7.04833009e-01 9.94389672e-01] [7.34808160e-01 7.60813329e-01 2.50000000e-01] [2.65191840e-01 2.39186671e-01 7.50000000e-01] [2.65191840e-01 7.60813329e-01 2.50000000e-01] [7.34808160e-01 2.39186671e-01 7.50000000e-01] [2.34808160e-01 2.60813329e-01 2.50000000e-01] [7.65191840e-01 7.39186671e-01 7.50000000e-01] [7.65191840e-01 2.60813329e-01 2.50000000e-01] [2.34808160e-01 7.39186671e-01 7.50000000e-01] [5.26033750e-37 5.53779820e-01 2.50000000e-01] [0.00000000e+00 4.46220180e-01 7.50000000e-01] [5.00000000e-01 5.37798199e-02 2.50000000e-01] [5.00000000e-01 9.46220180e-01 7.50000000e-01]] cellpar = Cell([[7.539599694723694, 1.506932717660265e-36, 0.0], [-1.9831359758548553e-38, 7.615576072666114, 0.0], [0.0, 0.0, 7.703756214911966]]) forces = [[-2.42650223e-09 9.38692224e-32 0.00000000e+00] [ 2.42650223e-09 -4.69346112e-32 0.00000000e+00] [-2.42650223e-09 -4.84982723e-46 0.00000000e+00] [ 2.42650223e-09 4.84982723e-46 0.00000000e+00] [ 2.42650223e-09 -9.38692224e-32 0.00000000e+00] [-2.42650223e-09 4.69346112e-32 -3.79824506e-31] [ 2.42650223e-09 4.84982723e-46 0.00000000e+00] [-2.42650223e-09 -4.84982723e-46 -3.79824506e-31] [ 4.15071046e-48 -1.59394271e-09 -3.27587284e-09] [-4.15071046e-48 1.59394271e-09 -3.27587284e-09] [ 4.15071046e-48 -1.59394271e-09 3.27587284e-09] [-4.15071046e-48 1.59394271e-09 3.27587284e-09] [ 4.15071046e-48 -1.59394271e-09 -3.27587284e-09] [-4.15071046e-48 1.59394271e-09 -3.27587284e-09] [ 4.15071046e-48 -1.59394271e-09 3.27587284e-09] [-4.15071046e-48 1.59394271e-09 3.27587284e-09] [ 6.24132998e-10 -4.98603052e-09 7.59649013e-31] [-6.24132998e-10 4.98603052e-09 -9.49561266e-31] [-6.24132998e-10 -4.98603052e-09 7.59649013e-31] [ 6.24132998e-10 4.98603052e-09 1.89912253e-31] [ 6.24132998e-10 -4.98603052e-09 7.59649013e-31] [-6.24132998e-10 4.98603052e-09 -9.49561266e-31] [-6.24132998e-10 -4.98603052e-09 7.59649013e-31] [ 6.24132998e-10 4.98603052e-09 -3.79824506e-31] [ 7.98640745e-33 8.02367050e-09 0.00000000e+00] [-8.71244449e-33 -8.02367050e-09 9.49561266e-32] [-2.08940591e-47 8.02367050e-09 0.00000000e+00] [ 2.08940591e-47 -8.02367050e-09 0.00000000e+00]] stress = [3.04912477e-12 1.03818685e-10 8.70555172e-11 0.00000000e+00 0.00000000e+00 5.36672596e-35] energy per atom = -3.253143033853682 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0