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_LeeLee_2010_FeAl__MO_332211522050_002 ==== 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 17:02:12 -95.771555 0.6852 BFGS: 1 17:02:12 -95.837372 0.6676 BFGS: 2 17:02:12 -95.980085 0.6003 BFGS: 3 17:02:12 -96.009358 0.5815 BFGS: 4 17:02:12 -96.080908 0.5411 BFGS: 5 17:02:12 -96.150793 0.5024 BFGS: 6 17:02:12 -96.218141 0.4645 BFGS: 7 17:02:12 -96.281346 0.4271 BFGS: 8 17:02:12 -96.339024 0.3907 BFGS: 9 17:02:12 -96.390190 0.3555 BFGS: 10 17:02:12 -96.434265 0.3217 BFGS: 11 17:02:12 -96.471000 0.2894 BFGS: 12 17:02:13 -96.500427 0.2589 BFGS: 13 17:02:13 -96.522878 0.2302 BFGS: 14 17:02:13 -96.539086 0.2036 BFGS: 15 17:02:13 -96.550528 0.2100 BFGS: 16 17:02:13 -96.559793 0.2301 BFGS: 17 17:02:13 -96.571245 0.2440 BFGS: 18 17:02:13 -96.590608 0.2546 BFGS: 19 17:02:13 -96.615438 0.2581 BFGS: 20 17:02:13 -96.637070 0.2603 BFGS: 21 17:02:13 -96.655065 0.2705 BFGS: 22 17:02:13 -96.670855 0.2868 BFGS: 23 17:02:13 -96.687788 0.3062 BFGS: 24 17:02:13 -96.706723 0.3271 BFGS: 25 17:02:13 -96.727352 0.3484 BFGS: 26 17:02:13 -96.748726 0.3691 BFGS: 27 17:02:13 -96.770107 0.3882 BFGS: 28 17:02:13 -96.791229 0.4052 BFGS: 29 17:02:13 -96.812107 0.4198 BFGS: 30 17:02:14 -96.832871 0.4316 BFGS: 31 17:02:14 -96.853643 0.4407 BFGS: 32 17:02:14 -96.874202 0.4467 BFGS: 33 17:02:14 -96.894382 0.4499 BFGS: 34 17:02:14 -96.914596 0.4507 BFGS: 35 17:02:14 -96.934972 0.4497 BFGS: 36 17:02:14 -96.955567 0.4470 BFGS: 37 17:02:14 -96.976440 0.4429 BFGS: 38 17:02:14 -96.997587 0.4375 BFGS: 39 17:02:14 -97.018985 0.4308 BFGS: 40 17:02:14 -97.040591 0.4231 BFGS: 41 17:02:14 -97.062354 0.4144 BFGS: 42 17:02:14 -97.084214 0.4047 BFGS: 43 17:02:14 -97.106109 0.3941 BFGS: 44 17:02:14 -97.127977 0.3827 BFGS: 45 17:02:14 -97.149760 0.3706 BFGS: 46 17:02:14 -97.171400 0.3577 BFGS: 47 17:02:14 -97.192847 0.3441 BFGS: 48 17:02:14 -97.214058 0.3298 BFGS: 49 17:02:15 -97.234997 0.3148 BFGS: 50 17:02:15 -97.255635 0.3080 BFGS: 51 17:02:15 -97.275949 0.3026 BFGS: 52 17:02:15 -97.295923 0.2979 BFGS: 53 17:02:15 -97.315551 0.2943 BFGS: 54 17:02:15 -97.334837 0.2919 BFGS: 55 17:02:15 -97.353641 0.2911 BFGS: 56 17:02:15 -97.371854 0.2919 BFGS: 57 17:02:15 -97.389657 0.2944 BFGS: 58 17:02:15 -97.407450 0.2979 BFGS: 59 17:02:15 -97.426098 0.3013 BFGS: 60 17:02:15 -97.446016 0.3039 BFGS: 61 17:02:15 -97.466952 0.3058 BFGS: 62 17:02:15 -97.488140 0.3072 BFGS: 63 17:02:15 -97.511038 0.3076 BFGS: 64 17:02:15 -97.535486 0.3069 BFGS: 65 17:02:15 -97.559136 0.3075 BFGS: 66 17:02:15 -97.584724 0.3050 BFGS: 67 17:02:15 -97.611144 0.3086 BFGS: 68 17:02:15 -97.652767 0.3422 BFGS: 69 17:02:15 -97.734828 0.4420 BFGS: 70 17:02:15 -97.820812 0.2334 BFGS: 71 17:02:15 -97.852824 0.1886 BFGS: 72 17:02:16 -97.886001 0.1678 BFGS: 73 17:02:16 -97.913757 0.1562 BFGS: 74 17:02:16 -97.938323 0.1514 BFGS: 75 17:02:16 -97.961249 0.1547 BFGS: 76 17:02:16 -97.983641 0.1656 BFGS: 77 17:02:16 -98.006206 0.1822 BFGS: 78 17:02:16 -98.028937 0.2030 BFGS: 79 17:02:16 -98.052241 0.2270 BFGS: 80 17:02:16 -98.076245 0.2530 BFGS: 81 17:02:16 -98.100910 0.2801 BFGS: 82 17:02:16 -98.126032 0.3076 BFGS: 83 17:02:16 -98.150385 0.3354 BFGS: 84 17:02:16 -98.173599 0.3625 BFGS: 85 17:02:16 -98.196458 0.3873 BFGS: 86 17:02:16 -98.220188 0.4086 BFGS: 87 17:02:16 -98.245273 0.4267 BFGS: 88 17:02:16 -98.271784 0.4432 BFGS: 89 17:02:16 -98.299308 0.4575 BFGS: 90 17:02:16 -98.328146 0.4648 BFGS: 91 17:02:16 -98.358493 0.4698 BFGS: 92 17:02:16 -98.389772 0.4736 BFGS: 93 17:02:16 -98.421372 0.4760 BFGS: 94 17:02:16 -98.452949 0.4777 BFGS: 95 17:02:16 -98.484272 0.4778 BFGS: 96 17:02:17 -98.515391 0.4743 BFGS: 97 17:02:17 -98.546543 0.4667 BFGS: 98 17:02:17 -98.578134 0.4536 BFGS: 99 17:02:17 -98.610776 0.4330 BFGS: 100 17:02:17 -98.645428 0.4009 BFGS: 101 17:02:17 -98.684328 0.3472 BFGS: 102 17:02:17 -98.723651 0.2713 BFGS: 103 17:02:17 -98.763011 0.2428 BFGS: 104 17:02:17 -98.797908 0.1921 BFGS: 105 17:02:17 -98.824015 0.1618 BFGS: 106 17:02:17 -98.844923 0.1858 BFGS: 107 17:02:17 -98.859708 0.1970 BFGS: 108 17:02:17 -98.869978 0.2016 BFGS: 109 17:02:17 -98.894097 0.2111 BFGS: 110 17:02:17 -98.914222 0.2023 BFGS: 111 17:02:17 -98.934864 0.1799 BFGS: 112 17:02:17 -98.955877 0.1712 BFGS: 113 17:02:17 -98.975652 0.1448 BFGS: 114 17:02:17 -98.989842 0.0862 BFGS: 115 17:02:17 -98.992566 0.0861 BFGS: 116 17:02:17 -98.995394 0.0861 BFGS: 117 17:02:17 -98.997259 0.0866 BFGS: 118 17:02:18 -99.002577 0.0860 BFGS: 119 17:02:18 -99.009701 0.0813 BFGS: 120 17:02:18 -99.015805 0.0743 BFGS: 121 17:02:18 -99.020584 0.0669 BFGS: 122 17:02:18 -99.024016 0.0742 BFGS: 123 17:02:18 -99.025811 0.0821 BFGS: 124 17:02:18 -99.026201 0.0837 BFGS: 125 17:02:18 -99.026802 0.0842 BFGS: 126 17:02:18 -99.028462 0.0824 BFGS: 127 17:02:18 -99.031335 0.0763 BFGS: 128 17:02:18 -99.035006 0.0666 BFGS: 129 17:02:18 -99.039354 0.0593 BFGS: 130 17:02:18 -99.043878 0.0606 BFGS: 131 17:02:18 -99.047370 0.0693 BFGS: 132 17:02:18 -99.048668 0.0841 BFGS: 133 17:02:18 -99.046227 0.0948 BFGS: 134 17:02:18 -99.049616 0.0779 BFGS: 135 17:02:18 -99.050157 0.0726 BFGS: 136 17:02:18 -99.050529 0.0695 BFGS: 137 17:02:18 -99.050153 0.0687 BFGS: 138 17:02:18 -99.050971 0.0690 BFGS: 139 17:02:18 -99.051481 0.0684 BFGS: 140 17:02:18 -99.053435 0.0644 BFGS: 141 17:02:19 -99.057062 0.0528 BFGS: 142 17:02:19 -99.059023 0.0624 BFGS: 143 17:02:19 -99.060094 0.0654 BFGS: 144 17:02:19 -99.061195 0.0625 BFGS: 145 17:02:19 -99.063161 0.0525 BFGS: 146 17:02:19 -99.060691 0.1171 BFGS: 147 17:02:19 -99.064481 0.0220 BFGS: 148 17:02:19 -99.064710 0.0203 BFGS: 149 17:02:19 -99.064848 0.0207 BFGS: 150 17:02:19 -99.064856 0.0205 BFGS: 151 17:02:19 -99.064877 0.0230 BFGS: 152 17:02:19 -99.064915 0.0262 BFGS: 153 17:02:19 -99.065019 0.0310 BFGS: 154 17:02:19 -99.065242 0.0385 BFGS: 155 17:02:19 -99.065667 0.0495 BFGS: 156 17:02:19 -99.066233 0.0492 BFGS: 157 17:02:19 -99.066691 0.0276 BFGS: 158 17:02:19 -99.066814 0.0027 BFGS: 159 17:02:19 -99.066821 0.0004 BFGS: 160 17:02:19 -99.066822 0.0000 BFGS: 161 17:02:19 -99.066822 0.0000 BFGS: 162 17:02:19 -99.066822 0.0000 BFGS: 163 17:02:19 -99.066822 0.0000 BFGS: 164 17:02:19 -99.066822 0.0000 BFGS: 165 17:02:20 -99.066822 0.0000 Minimization converged after 165 steps. Maximum force component: 3.061792614637935e-09 eV/Angstrom Maximum stress component: 1.4158420800564803e-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 = [[7.42977856e-01 0.00000000e+00 0.00000000e+00] [2.57022144e-01 1.10336431e-35 5.00000000e-01] [2.42977856e-01 5.00000000e-01 0.00000000e+00] [7.57022144e-01 5.00000000e-01 5.00000000e-01] [2.57022144e-01 0.00000000e+00 7.82438391e-36] [7.42977856e-01 1.01932993e-34 5.00000000e-01] [7.57022144e-01 5.00000000e-01 9.12183616e-36] [2.42977856e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.48155594e-01 1.08060768e-10] [0.00000000e+00 2.51844406e-01 5.00000000e-01] [0.00000000e+00 7.48155594e-01 5.00000000e-01] [1.92785664e-36 2.51844406e-01 1.00000000e+00] [5.00000000e-01 2.48155594e-01 1.08060769e-10] [5.00000000e-01 7.51844406e-01 5.00000000e-01] [5.00000000e-01 2.48155594e-01 5.00000000e-01] [5.00000000e-01 7.51844406e-01 1.00000000e+00] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [1.24822806e-36 5.00000000e-01 7.50000000e-01] [5.00000000e-01 8.80109389e-11 2.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01]] cellpar = Cell([[7.775917354023476, 1.1444031614031789e-36, 0.0], [-2.0748115355087343e-36, 7.71177317748607, 0.0], [0.0, 0.0, 7.730634410467079]]) forces = [[-9.27999567e-10 -1.36576251e-46 -1.19109282e-31] [ 9.27999567e-10 1.36576251e-46 0.00000000e+00] [-9.27999567e-10 -1.36576251e-46 -9.52874259e-32] [ 9.27999567e-10 1.36576251e-46 0.00000000e+00] [ 9.27999567e-10 1.36576251e-46 9.52874259e-32] [-9.27999567e-10 -1.36576251e-46 2.38218565e-32] [ 9.27999567e-10 1.36576251e-46 9.52874259e-32] [-9.27999567e-10 -1.36576251e-46 0.00000000e+00] [-2.29659927e-46 8.53612597e-10 -7.94476813e-10] [ 2.29659927e-46 -8.53612597e-10 -7.94476813e-10] [-2.29659927e-46 8.53612597e-10 7.94476813e-10] [ 2.29659927e-46 -8.53612597e-10 7.94476813e-10] [-2.29659927e-46 8.53612597e-10 -7.94476813e-10] [ 2.29659927e-46 -8.53612597e-10 -7.94476813e-10] [-2.29659927e-46 8.53612597e-10 7.94476813e-10] [ 2.29659927e-46 -8.53612597e-10 7.94476813e-10] [ 3.06179261e-09 -2.97277156e-09 0.00000000e+00] [-3.06179261e-09 2.97277156e-09 0.00000000e+00] [-3.06179261e-09 -2.97277156e-09 0.00000000e+00] [ 3.06179261e-09 2.97277156e-09 0.00000000e+00] [ 3.06179261e-09 -2.97277156e-09 0.00000000e+00] [-3.06179261e-09 2.97277156e-09 0.00000000e+00] [-3.06179261e-09 -2.97277156e-09 0.00000000e+00] [ 3.06179261e-09 2.97277156e-09 0.00000000e+00] [ 2.60855977e-46 -9.69563786e-10 0.00000000e+00] [-2.60855977e-46 9.69563786e-10 0.00000000e+00] [ 2.60855977e-46 -9.69563786e-10 0.00000000e+00] [-2.60855977e-46 9.69563786e-10 0.00000000e+00]] stress = [ 1.41584208e-10 1.18231724e-11 1.06636483e-10 0.00000000e+00 0.00000000e+00 -2.05548625e-34] energy per atom = -3.5381007798828596 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A6B_oC28_63_efg_c, while relaxed is A6B_oC14_65_ehj_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.