element(s): ['Br', 'F', 'Rb'] AFLOW prototype label: AB4C_tI24_140_d_l_c Parameter names: ['a', 'c/a', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1951', '1.5687343', '0.3604349', '0.88355065'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'F', 'Rb'] representative atom coordinates = [[0. 0.5 0. ] [0.3604349 0.8604349 0.88355065] [0. 0. 0. ]] spacegroup = 140 cell = [[7.1951, 0, 0], [0, 7.1951, 0], [0, 0, 11.2872]] ========================================= Step Time Energy fmax BFGS: 0 17:47:35 -70.892815 4.084471 BFGS: 1 17:47:36 -73.039277 4.039048 BFGS: 2 17:47:37 -74.968373 3.936024 BFGS: 3 17:47:37 -76.551641 3.776076 BFGS: 4 17:47:38 -77.730539 3.573092 BFGS: 5 17:47:39 -78.562787 3.355510 BFGS: 6 17:47:40 -79.179712 3.155129 BFGS: 7 17:47:41 -79.697068 2.981756 BFGS: 8 17:47:41 -80.178539 2.838411 BFGS: 9 17:47:42 -80.650198 2.703720 BFGS: 10 17:47:43 -81.121131 2.579598 BFGS: 11 17:47:44 -81.594149 2.461597 BFGS: 12 17:47:45 -82.069370 2.346708 BFGS: 13 17:47:47 -82.545735 2.234505 BFGS: 14 17:47:47 -83.021273 2.119274 BFGS: 15 17:47:49 -83.493604 2.001197 BFGS: 16 17:47:51 -83.959952 1.878658 BFGS: 17 17:47:52 -84.417232 1.750102 BFGS: 18 17:47:53 -84.862101 1.661940 BFGS: 19 17:47:54 -85.291579 1.599900 BFGS: 20 17:47:55 -85.702077 1.520281 BFGS: 21 17:47:57 -86.088908 1.422481 BFGS: 22 17:47:58 -86.447830 1.306098 BFGS: 23 17:47:59 -86.774339 1.170283 BFGS: 24 17:48:00 -87.063632 1.013580 BFGS: 25 17:48:01 -87.310573 0.979670 BFGS: 26 17:48:02 -87.497382 1.022001 BFGS: 27 17:48:03 -87.623938 1.062032 BFGS: 28 17:48:04 -87.704207 1.102597 BFGS: 29 17:48:06 -87.756715 1.143411 BFGS: 30 17:48:07 -87.798498 1.186565 BFGS: 31 17:48:08 -87.839198 1.226033 BFGS: 32 17:48:09 -87.881994 1.264168 BFGS: 33 17:48:09 -87.927304 1.300989 BFGS: 34 17:48:10 -87.974819 1.336660 BFGS: 35 17:48:12 -88.024132 1.371401 BFGS: 36 17:48:13 -88.074888 1.405442 BFGS: 37 17:48:14 -88.126795 1.439006 BFGS: 38 17:48:14 -88.179606 1.472301 BFGS: 39 17:48:16 -88.233089 1.505517 BFGS: 40 17:48:16 -88.287184 1.545849 BFGS: 41 17:48:17 -88.342193 1.579445 BFGS: 42 17:48:17 -88.398135 1.613168 BFGS: 43 17:48:18 -88.455468 1.647081 BFGS: 44 17:48:19 -88.514703 1.681277 BFGS: 45 17:48:19 -88.576436 1.716381 BFGS: 46 17:48:20 -88.641340 1.751566 BFGS: 47 17:48:20 -88.710301 1.790638 BFGS: 48 17:48:21 -88.784161 1.827618 BFGS: 49 17:48:21 -88.864173 1.866057 BFGS: 50 17:48:22 -88.952227 1.913463 BFGS: 51 17:48:23 -89.050810 1.956691 BFGS: 52 17:48:24 -89.163265 2.003814 BFGS: 53 17:48:24 -89.295421 2.056606 BFGS: 54 17:48:25 -89.456920 2.117826 BFGS: 55 17:48:26 -89.664140 2.191708 BFGS: 56 17:48:27 -89.944809 2.284309 BFGS: 57 17:48:28 -90.343923 2.402817 BFGS: 58 17:48:29 -90.929265 2.551690 BFGS: 59 17:48:30 -91.792226 2.719723 BFGS: 60 17:48:31 -93.020242 2.865530 BFGS: 61 17:48:31 -94.506337 2.634733 BFGS: 62 17:48:32 -95.300488 2.626012 BFGS: 63 17:48:33 -95.595528 2.456147 BFGS: 64 17:48:33 -95.849715 2.255430 BFGS: 65 17:48:34 -96.083024 2.063929 BFGS: 66 17:48:34 -96.297757 1.889990 BFGS: 67 17:48:35 -96.496869 1.733115 BFGS: 68 17:48:36 -96.682982 1.682109 BFGS: 69 17:48:37 -96.858458 1.691906 BFGS: 70 17:48:38 -97.025076 1.701765 BFGS: 71 17:48:38 -97.184338 1.714772 BFGS: 72 17:48:39 -97.337258 1.725294 BFGS: 73 17:48:39 -97.484788 1.735375 BFGS: 74 17:48:39 -97.627708 1.745393 BFGS: 75 17:48:39 -97.766640 1.755402 BFGS: 76 17:48:39 -97.902101 1.765407 BFGS: 77 17:48:40 -98.034523 1.775403 BFGS: 78 17:48:40 -98.164495 1.791405 BFGS: 79 17:48:41 -98.291948 1.800634 BFGS: 80 17:48:42 -98.417382 1.810505 BFGS: 81 17:48:43 -98.540987 1.820439 BFGS: 82 17:48:44 -98.662957 1.830341 BFGS: 83 17:48:45 -98.783466 1.840190 BFGS: 84 17:48:46 -98.902666 1.849972 BFGS: 85 17:48:47 -99.020691 1.859677 BFGS: 86 17:48:47 -99.137662 1.869294 BFGS: 87 17:48:48 -99.253683 1.878811 BFGS: 88 17:48:49 -99.368850 1.888215 BFGS: 89 17:48:49 -99.483245 1.897492 BFGS: 90 17:48:49 -99.596944 1.906629 BFGS: 91 17:48:50 -99.710013 1.915611 BFGS: 92 17:48:50 -99.822595 1.926206 BFGS: 93 17:48:50 -99.934648 1.934762 BFGS: 94 17:48:50 -100.046239 1.943183 BFGS: 95 17:48:50 -100.157404 1.951393 BFGS: 96 17:48:50 -100.268177 1.959365 BFGS: 97 17:48:50 -100.378846 1.977765 BFGS: 98 17:48:50 -100.489405 1.985075 BFGS: 99 17:48:50 -100.599658 1.998597 BFGS: 100 17:48:51 -100.709933 2.005909 BFGS: 101 17:48:51 -100.819906 2.012767 BFGS: 102 17:48:51 -100.929606 2.019243 BFGS: 103 17:48:52 -101.039050 2.025332 BFGS: 104 17:48:53 -101.148253 2.031012 BFGS: 105 17:48:53 -101.257222 2.036257 BFGS: 106 17:48:54 -101.365963 2.041041 BFGS: 107 17:48:55 -101.474478 2.045337 BFGS: 108 17:48:56 -101.582766 2.049116 BFGS: 109 17:48:56 -101.691052 2.060368 BFGS: 110 17:48:57 -101.799182 2.062525 BFGS: 111 17:48:58 -101.907097 2.064554 BFGS: 112 17:48:59 -102.014930 2.071312 BFGS: 113 17:49:00 -102.122807 2.073873 BFGS: 114 17:49:00 -102.230336 2.074707 BFGS: 115 17:49:01 -102.337557 2.074602 BFGS: 116 17:49:02 -102.444461 2.073666 BFGS: 117 17:49:03 -102.551028 2.071883 BFGS: 118 17:49:04 -102.657233 2.069211 BFGS: 119 17:49:04 -102.763049 2.065602 BFGS: 120 17:49:05 -102.868444 2.061004 BFGS: 121 17:49:05 -102.973384 2.055362 BFGS: 122 17:49:06 -103.077834 2.048620 BFGS: 123 17:49:07 -103.181751 2.040716 BFGS: 124 17:49:08 -103.285094 2.031589 BFGS: 125 17:49:08 -103.387815 2.021172 BFGS: 126 17:49:09 -103.490035 2.014137 BFGS: 127 17:49:10 -103.591526 2.000527 BFGS: 128 17:49:10 -103.692259 1.985758 BFGS: 129 17:49:11 -103.792154 1.969482 BFGS: 130 17:49:12 -103.891141 1.951554 BFGS: 131 17:49:13 -103.989149 1.931873 BFGS: 132 17:49:13 -104.086104 1.910344 BFGS: 133 17:49:14 -104.181928 1.886872 BFGS: 134 17:49:15 -104.276536 1.861355 BFGS: 135 17:49:16 -104.369841 1.833688 BFGS: 136 17:49:16 -104.461749 1.803761 BFGS: 137 17:49:17 -104.552162 1.771460 BFGS: 138 17:49:18 -104.640976 1.736664 BFGS: 139 17:49:18 -104.728084 1.699248 BFGS: 140 17:49:19 -104.813369 1.659079 BFGS: 141 17:49:19 -104.896712 1.616021 BFGS: 142 17:49:20 -104.977986 1.569929 BFGS: 143 17:49:20 -105.057060 1.520654 BFGS: 144 17:49:21 -105.133796 1.468040 BFGS: 145 17:49:21 -105.208219 1.417445 BFGS: 146 17:49:22 -105.280052 1.357468 BFGS: 147 17:49:23 -105.349116 1.293820 BFGS: 148 17:49:23 -105.415259 1.267264 BFGS: 149 17:49:24 -105.478608 1.272894 BFGS: 150 17:49:25 -105.538885 1.281246 BFGS: 151 17:49:26 -105.595853 1.283030 BFGS: 152 17:49:27 -105.649242 1.282877 BFGS: 153 17:49:27 -105.698894 1.280505 BFGS: 154 17:49:28 -105.744669 1.275561 BFGS: 155 17:49:28 -105.786454 1.267587 BFGS: 156 17:49:29 -105.824206 1.255966 BFGS: 157 17:49:29 -105.857916 1.239873 BFGS: 158 17:49:30 -105.887760 1.218008 BFGS: 159 17:49:31 -105.914178 1.188363 BFGS: 160 17:49:32 -105.938150 1.147493 BFGS: 161 17:49:33 -105.962088 1.089176 BFGS: 162 17:49:33 -105.988994 1.001899 BFGS: 163 17:49:33 -106.029154 0.849677 BFGS: 164 17:49:34 -106.085702 0.923298 BFGS: 165 17:49:35 -106.146271 1.024002 BFGS: 166 17:49:35 -106.210244 1.075532 BFGS: 167 17:49:36 -106.273065 1.066487 BFGS: 168 17:49:36 -106.317056 0.997167 BFGS: 169 17:49:37 -106.354779 0.866602 BFGS: 170 17:49:38 -106.395067 0.630137 BFGS: 171 17:49:39 -106.427140 0.404650 BFGS: 172 17:49:39 -106.467068 0.258479 BFGS: 173 17:49:40 -106.482980 0.167970 BFGS: 174 17:49:41 -106.490315 0.047038 BFGS: 175 17:49:41 -106.491293 0.014993 BFGS: 176 17:49:41 -106.491350 0.004005 BFGS: 177 17:49:42 -106.491355 0.000705 BFGS: 178 17:49:42 -106.491355 0.000263 BFGS: 179 17:49:43 -106.491355 0.000034 BFGS: 180 17:49:43 -106.491355 0.000008 BFGS: 181 17:49:44 -106.491355 0.000000 BFGS: 182 17:49:44 -106.491355 0.000000 BFGS: 183 17:49:44 -106.491355 0.000000 Minimization converged after 183 steps. Maximum force component: 4.608937442348181e-09 eV/Angstrom Maximum stress component: 8.323667943426093e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'Rb', 'Rb', 'Rb', 'Rb'] basis = [[2.48193667e-51 5.00000000e-01 0.00000000e+00] [5.00000000e-01 6.17210615e-17 2.13778929e-48] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.23442123e-16 5.00000000e-01] [3.32652668e-01 8.32652668e-01 9.24951612e-01] [6.67347332e-01 1.67347332e-01 9.24951612e-01] [1.67347332e-01 3.32652668e-01 9.24951612e-01] [8.32652668e-01 6.67347332e-01 9.24951612e-01] [6.67347332e-01 8.32652668e-01 5.75048388e-01] [3.32652668e-01 1.67347332e-01 5.75048388e-01] [8.32652668e-01 3.32652668e-01 5.75048388e-01] [1.67347332e-01 6.67347332e-01 5.75048388e-01] [8.32652668e-01 3.32652668e-01 4.24951612e-01] [1.67347332e-01 6.67347332e-01 4.24951612e-01] [6.67347332e-01 8.32652668e-01 4.24951612e-01] [3.32652668e-01 1.67347332e-01 4.24951612e-01] [1.67347332e-01 3.32652668e-01 7.50483877e-02] [8.32652668e-01 6.67347332e-01 7.50483877e-02] [3.32652668e-01 8.32652668e-01 7.50483877e-02] [6.67347332e-01 1.67347332e-01 7.50483877e-02] [1.90765609e-67 6.17210615e-17 0.00000000e+00] [0.00000000e+00 1.23442123e-16 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[6.999763852233993, 1.6868078698897417e-35, -3.0575761197844805e-32], [1.8103655734049443e-35, 6.999763852233995, -2.6580632002996175e-17], [-4.3456806357790845e-32, -8.824102649630808e-16, 7.681517737545006]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.71128147e-09 2.71128147e-09 4.60893744e-09] [-2.71128147e-09 -2.71128147e-09 4.60893744e-09] [-2.71128147e-09 2.71128147e-09 4.60893744e-09] [ 2.71128147e-09 -2.71128147e-09 4.60893744e-09] [-2.71128147e-09 2.71128147e-09 -4.60893744e-09] [ 2.71128147e-09 -2.71128147e-09 -4.60893744e-09] [ 2.71128147e-09 2.71128147e-09 -4.60893744e-09] [-2.71128147e-09 -2.71128147e-09 -4.60893744e-09] [ 2.71128147e-09 2.71128147e-09 4.60893744e-09] [-2.71128147e-09 -2.71128147e-09 4.60893744e-09] [-2.71128147e-09 2.71128147e-09 4.60893744e-09] [ 2.71128147e-09 -2.71128147e-09 4.60893744e-09] [-2.71128147e-09 2.71128147e-09 -4.60893744e-09] [ 2.71128147e-09 -2.71128147e-09 -4.60893744e-09] [ 2.71128147e-09 2.71128147e-09 -4.60893744e-09] [-2.71128147e-09 -2.71128147e-09 -4.60893744e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 5.24950328e-11 5.24950328e-11 -8.32366794e-11 -1.61198925e-26 8.64072293e-43 2.38560045e-58] energy per atom = -4.437139781517215 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0