element(s): ['F'] AFLOW prototype label: A_mC8_15_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.76', '0.60027778', '1.5047396', '127.9003', '0.097966395', '0.92501578', '0.097105552'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['F'] representative atom coordinates = [[0.5979664 0.42501578 0.09710555]] spacegroup = 15 cell = [[5.76, 0, 0], [0, 3.4576, 0], [-5.3242299248612, 0, 6.8392006109788]] ========================================= Step Time Energy fmax BFGS: 0 16:23:17 37.579834 20.7476 BFGS: 1 16:23:17 29.605955 16.1092 BFGS: 2 16:23:17 24.810032 13.3130 BFGS: 3 16:23:17 21.727483 12.0781 BFGS: 4 16:23:17 19.427951 11.3764 BFGS: 5 16:23:17 17.573982 10.7540 BFGS: 6 16:23:17 16.003419 10.1932 BFGS: 7 16:23:17 14.627616 9.6757 BFGS: 8 16:23:17 13.397070 9.1918 BFGS: 9 16:23:17 12.278359 8.7345 BFGS: 10 16:23:17 11.248799 8.2992 BFGS: 11 16:23:17 10.292393 7.8828 BFGS: 12 16:23:17 9.397362 7.4900 BFGS: 13 16:23:17 8.555383 7.1046 BFGS: 14 16:23:18 7.759580 6.7338 BFGS: 15 16:23:18 7.004817 6.3769 BFGS: 16 16:23:18 6.287045 6.0338 BFGS: 17 16:23:18 5.603021 5.7044 BFGS: 18 16:23:18 4.950125 5.3889 BFGS: 19 16:23:18 4.326122 5.1012 BFGS: 20 16:23:18 3.729850 4.8121 BFGS: 21 16:23:18 3.159318 4.5379 BFGS: 22 16:23:18 2.613323 4.2789 BFGS: 23 16:23:18 2.090785 4.0422 BFGS: 24 16:23:18 1.590805 3.8135 BFGS: 25 16:23:18 1.112544 3.5983 BFGS: 26 16:23:18 0.655817 3.3979 BFGS: 27 16:23:18 0.220121 3.2118 BFGS: 28 16:23:18 -0.195025 3.0391 BFGS: 29 16:23:19 -0.590112 2.8789 BFGS: 30 16:23:19 -0.965657 2.7303 BFGS: 31 16:23:19 -1.318927 2.5935 BFGS: 32 16:23:19 -1.650661 2.4673 BFGS: 33 16:23:19 -1.962342 2.3536 BFGS: 34 16:23:19 -2.255327 2.2490 BFGS: 35 16:23:19 -2.531083 2.1468 BFGS: 36 16:23:19 -2.790832 2.0508 BFGS: 37 16:23:19 -3.035313 1.9602 BFGS: 38 16:23:19 -3.265525 1.8744 BFGS: 39 16:23:19 -3.482405 1.7928 BFGS: 40 16:23:19 -3.686816 1.7149 BFGS: 41 16:23:19 -3.879555 1.6414 BFGS: 42 16:23:19 -4.061358 1.5843 BFGS: 43 16:23:19 -4.232902 1.5272 BFGS: 44 16:23:20 -4.394809 1.4702 BFGS: 45 16:23:20 -4.548214 1.4191 BFGS: 46 16:23:20 -4.693221 1.3607 BFGS: 47 16:23:20 -4.829942 1.3028 BFGS: 48 16:23:20 -4.958876 1.2454 BFGS: 49 16:23:20 -5.080956 1.1917 BFGS: 50 16:23:20 -5.196715 1.1346 BFGS: 51 16:23:20 -5.305694 1.0780 BFGS: 52 16:23:20 -5.408251 1.0220 BFGS: 53 16:23:20 -5.504705 0.9667 BFGS: 54 16:23:20 -5.595474 0.9158 BFGS: 55 16:23:20 -5.680796 0.8614 BFGS: 56 16:23:20 -5.761147 0.8147 BFGS: 57 16:23:20 -5.836319 0.7615 BFGS: 58 16:23:20 -5.906514 0.7095 BFGS: 59 16:23:21 -5.972016 0.6624 BFGS: 60 16:23:21 -6.033089 0.6126 BFGS: 61 16:23:21 -6.089741 0.5644 BFGS: 62 16:23:21 -6.142226 0.5250 BFGS: 63 16:23:21 -6.191069 0.4825 BFGS: 64 16:23:21 -6.235868 0.4425 BFGS: 65 16:23:21 -6.276936 0.4149 BFGS: 66 16:23:21 -6.314516 0.3790 BFGS: 67 16:23:21 -6.348485 0.3448 BFGS: 68 16:23:21 -6.379004 0.3125 BFGS: 69 16:23:21 -6.406230 0.2820 BFGS: 70 16:23:21 -6.430317 0.2535 BFGS: 71 16:23:21 -6.451811 0.2361 BFGS: 72 16:23:21 -6.470724 0.2121 BFGS: 73 16:23:21 -6.486928 0.1890 BFGS: 74 16:23:22 -6.500544 0.1687 BFGS: 75 16:23:22 -6.511771 0.1708 BFGS: 76 16:23:22 -6.520845 0.1861 BFGS: 77 16:23:22 -6.528073 0.2007 BFGS: 78 16:23:22 -6.533932 0.2140 BFGS: 79 16:23:22 -6.539347 0.2246 BFGS: 80 16:23:22 -6.545094 0.2269 BFGS: 81 16:23:22 -6.554676 0.2154 BFGS: 82 16:23:22 -6.565235 0.1845 BFGS: 83 16:23:22 -6.571588 0.1540 BFGS: 84 16:23:22 -6.575299 0.1306 BFGS: 85 16:23:22 -6.577989 0.1143 BFGS: 86 16:23:22 -6.581401 0.1144 BFGS: 87 16:23:22 -6.590253 0.1150 BFGS: 88 16:23:22 -6.599878 0.1055 BFGS: 89 16:23:22 -6.607594 0.0929 BFGS: 90 16:23:23 -6.613873 0.0799 BFGS: 91 16:23:23 -6.618885 0.0672 BFGS: 92 16:23:23 -6.622667 0.0667 BFGS: 93 16:23:23 -6.625263 0.0689 BFGS: 94 16:23:23 -6.626746 0.0696 BFGS: 95 16:23:23 -6.627237 0.0685 BFGS: 96 16:23:23 -6.627401 0.0668 BFGS: 97 16:23:23 -6.628174 0.0569 BFGS: 98 16:23:23 -6.629314 0.0410 BFGS: 99 16:23:23 -6.630985 0.0307 BFGS: 100 16:23:23 -6.632148 0.0219 BFGS: 101 16:23:23 -6.632504 0.0140 BFGS: 102 16:23:23 -6.632546 0.0145 BFGS: 103 16:23:23 -6.632562 0.0148 BFGS: 104 16:23:23 -6.632607 0.0154 BFGS: 105 16:23:24 -6.632704 0.0162 BFGS: 106 16:23:24 -6.632914 0.0168 BFGS: 107 16:23:24 -6.633246 0.0214 BFGS: 108 16:23:24 -6.633563 0.0204 BFGS: 109 16:23:24 -6.633703 0.0179 BFGS: 110 16:23:24 -6.633745 0.0181 BFGS: 111 16:23:24 -6.633785 0.0184 BFGS: 112 16:23:24 -6.633890 0.0191 BFGS: 113 16:23:24 -6.634157 0.0207 BFGS: 114 16:23:24 -6.634912 0.0295 BFGS: 115 16:23:24 -6.636036 0.0432 BFGS: 116 16:23:24 -6.637249 0.0537 BFGS: 117 16:23:24 -6.638545 0.0631 BFGS: 118 16:23:24 -6.639899 0.0720 BFGS: 119 16:23:24 -6.641252 0.0805 BFGS: 120 16:23:25 -6.642590 0.0887 BFGS: 121 16:23:25 -6.643910 0.0964 BFGS: 122 16:23:25 -6.645209 0.1039 BFGS: 123 16:23:25 -6.646487 0.1110 BFGS: 124 16:23:25 -6.647746 0.1177 BFGS: 125 16:23:25 -6.648990 0.1252 BFGS: 126 16:23:25 -6.650223 0.1330 BFGS: 127 16:23:25 -6.651453 0.1405 BFGS: 128 16:23:25 -6.652688 0.1476 BFGS: 129 16:23:25 -6.653941 0.1545 BFGS: 130 16:23:25 -6.655223 0.1611 BFGS: 131 16:23:25 -6.656553 0.1673 BFGS: 132 16:23:25 -6.657946 0.1732 BFGS: 133 16:23:25 -6.659423 0.1787 BFGS: 134 16:23:25 -6.661003 0.1839 BFGS: 135 16:23:26 -6.662708 0.1886 BFGS: 136 16:23:26 -6.664559 0.1929 BFGS: 137 16:23:26 -6.666579 0.1968 BFGS: 138 16:23:26 -6.668904 0.1980 BFGS: 139 16:23:26 -6.671063 0.2018 BFGS: 140 16:23:26 -6.673403 0.2049 BFGS: 141 16:23:26 -6.676174 0.2045 BFGS: 142 16:23:26 -6.678813 0.2073 BFGS: 143 16:23:26 -6.681612 0.2089 BFGS: 144 16:23:26 -6.684713 0.2098 BFGS: 145 16:23:26 -6.688229 0.2100 BFGS: 146 16:23:26 -6.692339 0.2093 BFGS: 147 16:23:26 -6.697348 0.2074 BFGS: 148 16:23:26 -6.703794 0.2039 BFGS: 149 16:23:26 -6.712474 0.1974 BFGS: 150 16:23:27 -6.723281 0.2383 BFGS: 151 16:23:27 -6.734712 0.2730 BFGS: 152 16:23:27 -6.746979 0.2880 BFGS: 153 16:23:27 -6.759962 0.2902 BFGS: 154 16:23:27 -6.773384 0.2869 BFGS: 155 16:23:27 -6.786621 0.2795 BFGS: 156 16:23:27 -6.799628 0.2661 BFGS: 157 16:23:27 -6.812068 0.2526 BFGS: 158 16:23:27 -6.824041 0.2386 BFGS: 159 16:23:27 -6.835564 0.2237 BFGS: 160 16:23:27 -6.846598 0.2079 BFGS: 161 16:23:27 -6.857058 0.1911 BFGS: 162 16:23:27 -6.866841 0.1734 BFGS: 163 16:23:27 -6.875830 0.1546 BFGS: 164 16:23:28 -6.884250 0.1349 BFGS: 165 16:23:28 -6.889493 0.1228 BFGS: 166 16:23:28 -6.895447 0.1059 BFGS: 167 16:23:28 -6.900860 0.0858 BFGS: 168 16:23:28 -6.905215 0.0636 BFGS: 169 16:23:28 -6.908268 0.0397 BFGS: 170 16:23:28 -6.909870 0.0143 BFGS: 171 16:23:28 -6.910093 0.0010 BFGS: 172 16:23:28 -6.910096 0.0007 BFGS: 173 16:23:28 -6.910100 0.0003 BFGS: 174 16:23:28 -6.910100 0.0002 BFGS: 175 16:23:28 -6.910100 0.0001 BFGS: 176 16:23:28 -6.910100 0.0001 BFGS: 177 16:23:28 -6.910100 0.0000 BFGS: 178 16:23:28 -6.910100 0.0000 BFGS: 179 16:23:29 -6.910100 0.0000 BFGS: 180 16:23:29 -6.910100 0.0000 BFGS: 181 16:23:29 -6.910100 0.0000 BFGS: 182 16:23:29 -6.910100 0.0000 BFGS: 183 16:23:29 -6.910100 0.0000 Minimization converged after 183 steps. Maximum force component: 4.060215670255118e-09 eV/Angstrom Maximum stress component: 2.2963948221900252e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[0.625 0.25 0.125] [0.375 0.25 0.375] [0.125 0.75 0.125] [0.875 0.75 0.375] [0.375 0.75 0.875] [0.625 0.75 0.625] [0.875 0.25 0.875] [0.125 0.25 0.625]] cellpar = Cell([[6.133553724921994, 2.6198290290890375e-17, -0.14009175075170174], [1.2359359131469442e-17, 4.338208562089878, -1.1291953417830013e-16], [-5.853370239050992, -2.3146529618708085e-16, 12.407199186660955]]) forces = [[-7.61262049e-10 6.70511298e-10 -4.06021567e-09] [ 7.61262049e-10 6.70511298e-10 4.06021567e-09] [-7.61262049e-10 6.70511298e-10 -4.06021567e-09] [ 7.61262049e-10 6.70511298e-10 4.06021567e-09] [ 7.61262049e-10 -6.70511298e-10 4.06021567e-09] [-7.61262049e-10 -6.70511298e-10 -4.06021567e-09] [ 7.61262049e-10 -6.70511298e-10 4.06021567e-09] [-7.61262049e-10 -6.70511298e-10 -4.06021567e-09]] stress = [-9.24773840e-11 -6.26217077e-11 -2.29639482e-10 -2.77794892e-28 -4.71777269e-11 1.17475972e-28] energy per atom = -0.8637624854393843 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC8_15_f, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.