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 22:04:27 -95.771555 0.685231 BFGS: 1 22:04:28 -95.837372 0.667557 BFGS: 2 22:04:28 -95.980085 0.600285 BFGS: 3 22:04:28 -96.009358 0.581526 BFGS: 4 22:04:28 -96.080908 0.541052 BFGS: 5 22:04:29 -96.150793 0.502403 BFGS: 6 22:04:29 -96.218141 0.464470 BFGS: 7 22:04:29 -96.281346 0.427144 BFGS: 8 22:04:29 -96.339024 0.390696 BFGS: 9 22:04:29 -96.390190 0.355480 BFGS: 10 22:04:30 -96.434265 0.321682 BFGS: 11 22:04:30 -96.471000 0.289449 BFGS: 12 22:04:30 -96.500427 0.258919 BFGS: 13 22:04:30 -96.522878 0.230236 BFGS: 14 22:04:30 -96.539086 0.203587 BFGS: 15 22:04:30 -96.550528 0.210032 BFGS: 16 22:04:31 -96.559793 0.230135 BFGS: 17 22:04:31 -96.571245 0.244000 BFGS: 18 22:04:31 -96.590608 0.254601 BFGS: 19 22:04:31 -96.615438 0.258079 BFGS: 20 22:04:31 -96.637070 0.260260 BFGS: 21 22:04:32 -96.655065 0.270523 BFGS: 22 22:04:32 -96.670855 0.286803 BFGS: 23 22:04:32 -96.687788 0.306172 BFGS: 24 22:04:32 -96.706723 0.327080 BFGS: 25 22:04:32 -96.727352 0.348410 BFGS: 26 22:04:33 -96.748726 0.369064 BFGS: 27 22:04:33 -96.770107 0.388191 BFGS: 28 22:04:33 -96.791229 0.405219 BFGS: 29 22:04:33 -96.812107 0.419770 BFGS: 30 22:04:34 -96.832871 0.431636 BFGS: 31 22:04:34 -96.853643 0.440664 BFGS: 32 22:04:34 -96.874202 0.446680 BFGS: 33 22:04:34 -96.894382 0.449883 BFGS: 34 22:04:34 -96.914596 0.450747 BFGS: 35 22:04:34 -96.934972 0.449705 BFGS: 36 22:04:35 -96.955567 0.447029 BFGS: 37 22:04:35 -96.976440 0.442900 BFGS: 38 22:04:35 -96.997587 0.437463 BFGS: 39 22:04:35 -97.018985 0.430833 BFGS: 40 22:04:35 -97.040591 0.423105 BFGS: 41 22:04:36 -97.062354 0.414361 BFGS: 42 22:04:36 -97.084214 0.404675 BFGS: 43 22:04:36 -97.106109 0.394109 BFGS: 44 22:04:36 -97.127977 0.382720 BFGS: 45 22:04:37 -97.149760 0.370555 BFGS: 46 22:04:37 -97.171400 0.357655 BFGS: 47 22:04:37 -97.192847 0.344054 BFGS: 48 22:04:37 -97.214058 0.329779 BFGS: 49 22:04:37 -97.234997 0.314846 BFGS: 50 22:04:38 -97.255635 0.308010 BFGS: 51 22:04:38 -97.275949 0.302565 BFGS: 52 22:04:38 -97.295923 0.297914 BFGS: 53 22:04:38 -97.315551 0.294286 BFGS: 54 22:04:39 -97.334837 0.291923 BFGS: 55 22:04:39 -97.353641 0.291075 BFGS: 56 22:04:39 -97.371854 0.291908 BFGS: 57 22:04:39 -97.389657 0.294422 BFGS: 58 22:04:39 -97.407450 0.297939 BFGS: 59 22:04:40 -97.426098 0.301304 BFGS: 60 22:04:40 -97.446016 0.303930 BFGS: 61 22:04:40 -97.466952 0.305782 BFGS: 62 22:04:40 -97.488140 0.307238 BFGS: 63 22:04:40 -97.511038 0.307616 BFGS: 64 22:04:41 -97.535486 0.306949 BFGS: 65 22:04:41 -97.559136 0.307501 BFGS: 66 22:04:41 -97.584724 0.304955 BFGS: 67 22:04:41 -97.611144 0.308572 BFGS: 68 22:04:41 -97.652767 0.342229 BFGS: 69 22:04:41 -97.734828 0.441960 BFGS: 70 22:04:41 -97.820812 0.233371 BFGS: 71 22:04:42 -97.852824 0.188629 BFGS: 72 22:04:42 -97.886001 0.167846 BFGS: 73 22:04:42 -97.913757 0.156237 BFGS: 74 22:04:42 -97.938323 0.151432 BFGS: 75 22:04:42 -97.961249 0.154737 BFGS: 76 22:04:42 -97.983641 0.165565 BFGS: 77 22:04:43 -98.006206 0.182236 BFGS: 78 22:04:43 -98.028937 0.203046 BFGS: 79 22:04:43 -98.052241 0.226969 BFGS: 80 22:04:43 -98.076245 0.252971 BFGS: 81 22:04:43 -98.100910 0.280125 BFGS: 82 22:04:43 -98.126032 0.307590 BFGS: 83 22:04:43 -98.150385 0.335402 BFGS: 84 22:04:44 -98.173599 0.362539 BFGS: 85 22:04:44 -98.196458 0.387276 BFGS: 86 22:04:44 -98.220188 0.408609 BFGS: 87 22:04:44 -98.245273 0.426685 BFGS: 88 22:04:44 -98.271784 0.443222 BFGS: 89 22:04:44 -98.299308 0.457452 BFGS: 90 22:04:45 -98.328146 0.464760 BFGS: 91 22:04:45 -98.358493 0.469762 BFGS: 92 22:04:45 -98.389772 0.473585 BFGS: 93 22:04:45 -98.421372 0.475971 BFGS: 94 22:04:45 -98.452949 0.477685 BFGS: 95 22:04:45 -98.484272 0.477827 BFGS: 96 22:04:46 -98.515391 0.474340 BFGS: 97 22:04:46 -98.546543 0.466684 BFGS: 98 22:04:46 -98.578134 0.453598 BFGS: 99 22:04:46 -98.610776 0.433000 BFGS: 100 22:04:46 -98.645428 0.400944 BFGS: 101 22:04:46 -98.684328 0.347186 BFGS: 102 22:04:46 -98.723651 0.271266 BFGS: 103 22:04:47 -98.763011 0.242828 BFGS: 104 22:04:47 -98.797908 0.192054 BFGS: 105 22:04:47 -98.824015 0.161784 BFGS: 106 22:04:47 -98.844923 0.185807 BFGS: 107 22:04:47 -98.859708 0.196994 BFGS: 108 22:04:47 -98.869978 0.201561 BFGS: 109 22:04:48 -98.894097 0.211052 BFGS: 110 22:04:48 -98.914222 0.202294 BFGS: 111 22:04:48 -98.934864 0.179937 BFGS: 112 22:04:48 -98.955877 0.171222 BFGS: 113 22:04:48 -98.975652 0.144808 BFGS: 114 22:04:48 -98.989842 0.086150 BFGS: 115 22:04:48 -98.992566 0.086076 BFGS: 116 22:04:49 -98.995394 0.086135 BFGS: 117 22:04:49 -98.997259 0.086559 BFGS: 118 22:04:49 -99.002577 0.086040 BFGS: 119 22:04:49 -99.009701 0.081259 BFGS: 120 22:04:49 -99.015805 0.074275 BFGS: 121 22:04:49 -99.020584 0.066896 BFGS: 122 22:04:50 -99.024016 0.074246 BFGS: 123 22:04:50 -99.025811 0.082066 BFGS: 124 22:04:50 -99.026201 0.083709 BFGS: 125 22:04:50 -99.026802 0.084165 BFGS: 126 22:04:50 -99.028462 0.082414 BFGS: 127 22:04:50 -99.031335 0.076295 BFGS: 128 22:04:50 -99.035006 0.066616 BFGS: 129 22:04:51 -99.039354 0.059265 BFGS: 130 22:04:51 -99.043878 0.060624 BFGS: 131 22:04:51 -99.047370 0.069327 BFGS: 132 22:04:51 -99.048668 0.084135 BFGS: 133 22:04:51 -99.046227 0.094791 BFGS: 134 22:04:51 -99.049616 0.077872 BFGS: 135 22:04:52 -99.050157 0.072558 BFGS: 136 22:04:52 -99.050529 0.069470 BFGS: 137 22:04:52 -99.050153 0.068717 BFGS: 138 22:04:52 -99.050971 0.068999 BFGS: 139 22:04:52 -99.051481 0.068399 BFGS: 140 22:04:52 -99.053435 0.064360 BFGS: 141 22:04:52 -99.057062 0.052835 BFGS: 142 22:04:53 -99.059023 0.062427 BFGS: 143 22:04:53 -99.060094 0.065380 BFGS: 144 22:04:53 -99.061195 0.062461 BFGS: 145 22:04:53 -99.063161 0.052462 BFGS: 146 22:04:53 -99.060691 0.117089 BFGS: 147 22:04:53 -99.064481 0.021963 BFGS: 148 22:04:54 -99.064710 0.020310 BFGS: 149 22:04:54 -99.064848 0.020663 BFGS: 150 22:04:54 -99.064856 0.020471 BFGS: 151 22:04:54 -99.064877 0.022983 BFGS: 152 22:04:54 -99.064915 0.026214 BFGS: 153 22:04:54 -99.065019 0.031018 BFGS: 154 22:04:54 -99.065242 0.038459 BFGS: 155 22:04:55 -99.065667 0.049545 BFGS: 156 22:04:55 -99.066233 0.049202 BFGS: 157 22:04:55 -99.066691 0.027635 BFGS: 158 22:04:55 -99.066814 0.002678 BFGS: 159 22:04:55 -99.066821 0.000353 BFGS: 160 22:04:55 -99.066822 0.000015 BFGS: 161 22:04:56 -99.066822 0.000008 BFGS: 162 22:04:56 -99.066822 0.000000 BFGS: 163 22:04:56 -99.066822 0.000000 BFGS: 164 22:04:56 -99.066822 0.000000 BFGS: 165 22:04:56 -99.066822 0.000000 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.