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 16:53:57 -85.301020 0.679863 BFGS: 1 16:53:58 -85.361362 0.660330 BFGS: 2 16:53:58 -85.536163 0.580185 BFGS: 3 16:53:58 -85.590407 0.528659 BFGS: 4 16:53:59 -85.626774 0.486340 BFGS: 5 16:53:59 -85.675650 0.429163 BFGS: 6 16:53:59 -85.719576 0.373086 BFGS: 7 16:54:00 -85.755107 0.332860 BFGS: 8 16:54:00 -85.781010 0.302646 BFGS: 9 16:54:00 -85.803759 0.302141 BFGS: 10 16:54:01 -85.833296 0.271617 BFGS: 11 16:54:01 -85.857554 0.204174 BFGS: 12 16:54:01 -85.876150 0.168510 BFGS: 13 16:54:01 -85.888967 0.147639 BFGS: 14 16:54:02 -85.896603 0.123180 BFGS: 15 16:54:02 -85.903158 0.141146 BFGS: 16 16:54:02 -85.913963 0.148308 BFGS: 17 16:54:02 -85.925683 0.119008 BFGS: 18 16:54:03 -85.935830 0.103387 BFGS: 19 16:54:03 -85.939480 0.118248 BFGS: 20 16:54:03 -85.940656 0.118934 BFGS: 21 16:54:03 -85.941854 0.118892 BFGS: 22 16:54:04 -85.944092 0.121938 BFGS: 23 16:54:04 -85.948120 0.132821 BFGS: 24 16:54:05 -85.953657 0.155152 BFGS: 25 16:54:05 -85.959951 0.187149 BFGS: 26 16:54:05 -85.967233 0.224017 BFGS: 27 16:54:06 -85.975252 0.259866 BFGS: 28 16:54:06 -85.983836 0.294476 BFGS: 29 16:54:06 -85.992861 0.328548 BFGS: 30 16:54:07 -86.001808 0.362198 BFGS: 31 16:54:07 -86.010613 0.395544 BFGS: 32 16:54:07 -86.019094 0.428613 BFGS: 33 16:54:08 -86.027333 0.461244 BFGS: 34 16:54:08 -86.035476 0.493289 BFGS: 35 16:54:09 -86.043270 0.524773 BFGS: 36 16:54:09 -86.050657 0.555490 BFGS: 37 16:54:09 -86.058753 0.583920 BFGS: 38 16:54:09 -86.069044 0.609402 BFGS: 39 16:54:10 -86.082839 0.628943 BFGS: 40 16:54:10 -86.102884 0.643630 BFGS: 41 16:54:11 -86.126864 0.658094 BFGS: 42 16:54:11 -86.153487 0.673143 BFGS: 43 16:54:12 -86.181596 0.690494 BFGS: 44 16:54:12 -86.211233 0.711112 BFGS: 45 16:54:13 -86.242749 0.736830 BFGS: 46 16:54:14 -86.277049 0.769445 BFGS: 47 16:54:14 -86.315288 0.811019 BFGS: 48 16:54:14 -86.358682 0.861509 BFGS: 49 16:54:15 -86.407640 0.916580 BFGS: 50 16:54:15 -86.460741 0.965593 BFGS: 51 16:54:16 -86.515274 0.996825 BFGS: 52 16:54:16 -86.566225 1.008084 BFGS: 53 16:54:16 -86.602216 0.987660 BFGS: 54 16:54:17 -86.642058 0.971673 BFGS: 55 16:54:17 -86.682041 0.949963 BFGS: 56 16:54:17 -86.726839 0.926417 BFGS: 57 16:54:18 -86.774810 0.900536 BFGS: 58 16:54:18 -86.824689 0.872260 BFGS: 59 16:54:18 -86.875090 0.841876 BFGS: 60 16:54:18 -86.924925 0.809802 BFGS: 61 16:54:19 -86.973143 0.776525 BFGS: 62 16:54:19 -87.019042 0.742589 BFGS: 63 16:54:19 -87.062039 0.708569 BFGS: 64 16:54:20 -87.101875 0.675015 BFGS: 65 16:54:20 -87.138253 0.632676 BFGS: 66 16:54:20 -87.172197 0.588702 BFGS: 67 16:54:21 -87.203283 0.548183 BFGS: 68 16:54:21 -87.231067 0.511667 BFGS: 69 16:54:21 -87.255990 0.479713 BFGS: 70 16:54:21 -87.278508 0.452879 BFGS: 71 16:54:21 -87.299306 0.430707 BFGS: 72 16:54:21 -87.318760 0.413737 BFGS: 73 16:54:21 -87.337289 0.400394 BFGS: 74 16:54:22 -87.355046 0.390524 BFGS: 75 16:54:22 -87.372203 0.382204 BFGS: 76 16:54:22 -87.388800 0.374379 BFGS: 77 16:54:22 -87.404909 0.365595 BFGS: 78 16:54:22 -87.420596 0.355169 BFGS: 79 16:54:22 -87.436001 0.342819 BFGS: 80 16:54:23 -87.451301 0.340236 BFGS: 81 16:54:23 -87.466693 0.341918 BFGS: 82 16:54:23 -87.482348 0.343470 BFGS: 83 16:54:23 -87.498397 0.344671 BFGS: 84 16:54:23 -87.514918 0.345369 BFGS: 85 16:54:24 -87.531985 0.345422 BFGS: 86 16:54:24 -87.549687 0.344741 BFGS: 87 16:54:24 -87.568135 0.343233 BFGS: 88 16:54:24 -87.587479 0.340808 BFGS: 89 16:54:25 -87.607914 0.337366 BFGS: 90 16:54:25 -87.629709 0.332800 BFGS: 91 16:54:25 -87.653222 0.326985 BFGS: 92 16:54:26 -87.678934 0.319791 BFGS: 93 16:54:26 -87.707489 0.311082 BFGS: 94 16:54:26 -87.739739 0.313906 BFGS: 95 16:54:26 -87.776788 0.347787 BFGS: 96 16:54:27 -87.820013 0.382637 BFGS: 97 16:54:27 -87.870595 0.417834 BFGS: 98 16:54:27 -87.936483 0.454764 BFGS: 99 16:54:28 -88.023975 0.489051 BFGS: 100 16:54:28 -88.127421 0.516737 BFGS: 101 16:54:28 -88.254329 0.539016 BFGS: 102 16:54:28 -88.576785 0.674431 BFGS: 103 16:54:28 -88.808755 0.293489 BFGS: 104 16:54:29 -88.939174 0.348991 BFGS: 105 16:54:29 -89.060793 0.388737 BFGS: 106 16:54:29 -89.190137 0.404172 BFGS: 107 16:54:29 -89.325474 0.425378 BFGS: 108 16:54:29 -89.465812 0.446201 BFGS: 109 16:54:30 -89.602413 0.476535 BFGS: 110 16:54:30 -89.729005 0.502715 BFGS: 111 16:54:30 -89.820350 0.485157 BFGS: 112 16:54:31 -89.880336 0.493652 BFGS: 113 16:54:31 -89.955479 0.519786 BFGS: 114 16:54:32 -90.025516 0.547324 BFGS: 115 16:54:32 -90.090641 0.574222 BFGS: 116 16:54:32 -90.150832 0.601416 BFGS: 117 16:54:33 -90.206882 0.625189 BFGS: 118 16:54:33 -90.261000 0.646495 BFGS: 119 16:54:34 -90.314638 0.663757 BFGS: 120 16:54:34 -90.368491 0.672752 BFGS: 121 16:54:34 -90.420755 0.666628 BFGS: 122 16:54:35 -90.472087 0.639140 BFGS: 123 16:54:35 -90.524149 0.588690 BFGS: 124 16:54:35 -90.579429 0.519741 BFGS: 125 16:54:35 -90.640150 0.477830 BFGS: 126 16:54:36 -90.706852 0.471583 BFGS: 127 16:54:36 -90.773638 0.442655 BFGS: 128 16:54:36 -90.816665 0.408682 BFGS: 129 16:54:36 -90.848676 0.373415 BFGS: 130 16:54:37 -90.874164 0.338132 BFGS: 131 16:54:37 -90.895220 0.303285 BFGS: 132 16:54:37 -90.912997 0.269033 BFGS: 133 16:54:37 -90.928221 0.235445 BFGS: 134 16:54:37 -90.941395 0.202571 BFGS: 135 16:54:37 -90.952886 0.178976 BFGS: 136 16:54:37 -90.962642 0.177743 BFGS: 137 16:54:37 -90.971039 0.176853 BFGS: 138 16:54:37 -90.978595 0.174556 BFGS: 139 16:54:37 -90.985646 0.170776 BFGS: 140 16:54:37 -90.992404 0.164894 BFGS: 141 16:54:38 -90.998875 0.155457 BFGS: 142 16:54:38 -91.003348 0.143084 BFGS: 143 16:54:38 -91.005536 0.135154 BFGS: 144 16:54:38 -91.007427 0.128307 BFGS: 145 16:54:38 -91.008381 0.127262 BFGS: 146 16:54:38 -91.009611 0.128669 BFGS: 147 16:54:38 -91.011848 0.132972 BFGS: 148 16:54:39 -91.016151 0.141982 BFGS: 149 16:54:39 -91.022234 0.153210 BFGS: 150 16:54:39 -91.026393 0.156536 BFGS: 151 16:54:39 -91.029910 0.155503 BFGS: 152 16:54:39 -91.033184 0.160320 BFGS: 153 16:54:39 -91.036582 0.170716 BFGS: 154 16:54:39 -91.039944 0.178434 BFGS: 155 16:54:39 -91.043681 0.182737 BFGS: 156 16:54:39 -91.047970 0.183202 BFGS: 157 16:54:40 -91.052622 0.178726 BFGS: 158 16:54:40 -91.057455 0.168026 BFGS: 159 16:54:40 -91.062494 0.151122 BFGS: 160 16:54:40 -91.067739 0.129535 BFGS: 161 16:54:40 -91.073045 0.104960 BFGS: 162 16:54:41 -91.078138 0.078749 BFGS: 163 16:54:41 -91.082638 0.053041 BFGS: 164 16:54:41 -91.086069 0.034623 BFGS: 165 16:54:41 -91.087795 0.009195 BFGS: 166 16:54:41 -91.087890 0.004233 BFGS: 167 16:54:42 -91.087913 0.003583 BFGS: 168 16:54:42 -91.087915 0.003216 BFGS: 169 16:54:42 -91.087916 0.003069 BFGS: 170 16:54:43 -91.087916 0.002978 BFGS: 171 16:54:43 -91.087916 0.003003 BFGS: 172 16:54:43 -91.087917 0.003164 BFGS: 173 16:54:43 -91.087918 0.003271 BFGS: 174 16:54:43 -91.087921 0.003341 BFGS: 175 16:54:44 -91.087926 0.003223 BFGS: 176 16:54:44 -91.087936 0.003124 BFGS: 177 16:54:44 -91.087954 0.003887 BFGS: 178 16:54:44 -91.087979 0.003947 BFGS: 179 16:54:45 -91.087997 0.002649 BFGS: 180 16:54:45 -91.088004 0.001004 BFGS: 181 16:54:45 -91.088005 0.000281 BFGS: 182 16:54:45 -91.088005 0.000087 BFGS: 183 16:54:46 -91.088005 0.000020 BFGS: 184 16:54:46 -91.088005 0.000008 BFGS: 185 16:54:46 -91.088005 0.000003 BFGS: 186 16:54:46 -91.088005 0.000001 BFGS: 187 16:54:47 -91.088005 0.000000 BFGS: 188 16:54:47 -91.088005 0.000000 BFGS: 189 16:54:47 -91.088005 0.000000 BFGS: 190 16:54:47 -91.088005 0.000000 Minimization converged after 190 steps. Maximum force component: 8.02334495679036e-09 eV/Angstrom Maximum stress component: 1.0381490854155354e-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 0.00000000e+00 0.00000000e+00] [2.81376457e-01 2.56496541e-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 5.62885470e-35 2.28339778e-36] [7.18623543e-01 3.94672228e-36 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] [0.00000000e+00 2.04833009e-01 5.05610328e-01] [5.38348458e-36 7.95166991e-01 4.94389672e-01] [5.34266774e-36 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] [1.15345383e-36 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([[7.539599694723812, -5.290844840516786e-37, 0.0], [-3.047538940315872e-36, 7.61557607266602, 0.0], [0.0, 0.0, 7.703756214911921]]) forces = [[-2.42661545e-09 1.70285510e-46 -3.79824506e-31] [ 2.42661545e-09 -1.70285510e-46 0.00000000e+00] [-2.42661545e-09 1.70285510e-46 -4.27302570e-31] [ 2.42661545e-09 -1.70285510e-46 0.00000000e+00] [ 2.42661545e-09 -1.70285510e-46 3.79824506e-31] [-2.42661545e-09 1.70285510e-46 0.00000000e+00] [ 2.42661545e-09 -1.70285510e-46 4.27302570e-31] [-2.42661545e-09 1.70285510e-46 0.00000000e+00] [ 6.37857753e-46 -1.59395969e-09 -3.27563384e-09] [-6.37857753e-46 1.59395969e-09 -3.27563384e-09] [ 6.37857753e-46 -1.59395969e-09 3.27563384e-09] [-6.37857753e-46 1.59395969e-09 3.27563384e-09] [ 6.37857753e-46 -1.59395969e-09 -3.27563384e-09] [-6.37857753e-46 1.59395969e-09 -3.27563384e-09] [ 6.37857753e-46 -1.59395969e-09 3.27563384e-09] [-6.37857753e-46 1.59395969e-09 3.27563384e-09] [ 6.24270900e-10 -4.98580738e-09 0.00000000e+00] [-6.24270900e-10 4.98580738e-09 -2.37390316e-31] [-6.24270900e-10 -4.98580738e-09 -1.89912253e-31] [ 6.24270900e-10 4.98580738e-09 9.49561266e-32] [ 6.24270900e-10 -4.98580738e-09 0.00000000e+00] [-6.24270900e-10 4.98580738e-09 -9.49561266e-32] [-6.24270900e-10 -4.98580738e-09 -3.79824506e-31] [ 6.24270900e-10 4.98580738e-09 9.49561266e-32] [ 9.29327413e-32 8.02334496e-09 0.00000000e+00] [-9.29327413e-32 -8.02334496e-09 2.37390316e-32] [ 1.85865483e-31 8.02334496e-09 0.00000000e+00] [-1.85865483e-31 -8.02334496e-09 2.37390316e-32]] stress = [ 3.05097332e-12 1.03814909e-10 8.70537101e-11 0.00000000e+00 0.00000000e+00 -2.68336298e-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