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 10:56:39 -70.892815 4.0845 BFGS: 1 10:56:39 -73.039277 4.0390 BFGS: 2 10:56:39 -74.968373 3.9360 BFGS: 3 10:56:39 -76.551641 3.7761 BFGS: 4 10:56:40 -77.730539 3.5731 BFGS: 5 10:56:40 -78.562787 3.3555 BFGS: 6 10:56:40 -79.179712 3.1551 BFGS: 7 10:56:40 -79.697068 2.9818 BFGS: 8 10:56:40 -80.178539 2.8384 BFGS: 9 10:56:40 -80.650198 2.7037 BFGS: 10 10:56:40 -81.121131 2.5796 BFGS: 11 10:56:41 -81.594149 2.4616 BFGS: 12 10:56:41 -82.069370 2.3467 BFGS: 13 10:56:41 -82.545735 2.2345 BFGS: 14 10:56:41 -83.021273 2.1193 BFGS: 15 10:56:42 -83.493604 2.0012 BFGS: 16 10:56:42 -83.959952 1.8787 BFGS: 17 10:56:42 -84.417232 1.7501 BFGS: 18 10:56:42 -84.862101 1.6619 BFGS: 19 10:56:42 -85.291579 1.5999 BFGS: 20 10:56:42 -85.702077 1.5203 BFGS: 21 10:56:43 -86.088908 1.4225 BFGS: 22 10:56:43 -86.447830 1.3061 BFGS: 23 10:56:43 -86.774339 1.1703 BFGS: 24 10:56:43 -87.063632 1.0136 BFGS: 25 10:56:43 -87.310573 0.9797 BFGS: 26 10:56:43 -87.497382 1.0220 BFGS: 27 10:56:43 -87.623938 1.0620 BFGS: 28 10:56:44 -87.704207 1.1026 BFGS: 29 10:56:44 -87.756715 1.1434 BFGS: 30 10:56:44 -87.798498 1.1866 BFGS: 31 10:56:44 -87.839198 1.2260 BFGS: 32 10:56:44 -87.881994 1.2642 BFGS: 33 10:56:44 -87.927304 1.3010 BFGS: 34 10:56:44 -87.974819 1.3367 BFGS: 35 10:56:44 -88.024132 1.3714 BFGS: 36 10:56:44 -88.074888 1.4054 BFGS: 37 10:56:44 -88.126795 1.4390 BFGS: 38 10:56:45 -88.179606 1.4723 BFGS: 39 10:56:45 -88.233089 1.5055 BFGS: 40 10:56:45 -88.287184 1.5458 BFGS: 41 10:56:45 -88.342193 1.5794 BFGS: 42 10:56:45 -88.398135 1.6132 BFGS: 43 10:56:45 -88.455468 1.6471 BFGS: 44 10:56:45 -88.514703 1.6813 BFGS: 45 10:56:45 -88.576436 1.7164 BFGS: 46 10:56:45 -88.641340 1.7516 BFGS: 47 10:56:45 -88.710301 1.7906 BFGS: 48 10:56:46 -88.784161 1.8276 BFGS: 49 10:56:46 -88.864173 1.8661 BFGS: 50 10:56:46 -88.952227 1.9135 BFGS: 51 10:56:46 -89.050810 1.9567 BFGS: 52 10:56:46 -89.163265 2.0038 BFGS: 53 10:56:46 -89.295421 2.0566 BFGS: 54 10:56:46 -89.456920 2.1178 BFGS: 55 10:56:47 -89.664140 2.1917 BFGS: 56 10:56:47 -89.944809 2.2843 BFGS: 57 10:56:47 -90.343923 2.4028 BFGS: 58 10:56:47 -90.929265 2.5517 BFGS: 59 10:56:48 -91.792226 2.7197 BFGS: 60 10:56:48 -93.020242 2.8655 BFGS: 61 10:56:49 -94.506337 2.6347 BFGS: 62 10:56:49 -95.300488 2.6260 BFGS: 63 10:56:50 -95.595528 2.4561 BFGS: 64 10:56:50 -95.849715 2.2554 BFGS: 65 10:56:50 -96.083024 2.0639 BFGS: 66 10:56:51 -96.297757 1.8900 BFGS: 67 10:56:51 -96.496869 1.7331 BFGS: 68 10:56:51 -96.682982 1.6821 BFGS: 69 10:56:52 -96.858458 1.6919 BFGS: 70 10:56:52 -97.025076 1.7018 BFGS: 71 10:56:52 -97.184338 1.7148 BFGS: 72 10:56:53 -97.337258 1.7253 BFGS: 73 10:56:53 -97.484788 1.7354 BFGS: 74 10:56:54 -97.627708 1.7454 BFGS: 75 10:56:54 -97.766640 1.7554 BFGS: 76 10:56:54 -97.902101 1.7654 BFGS: 77 10:56:55 -98.034523 1.7754 BFGS: 78 10:56:55 -98.164495 1.7914 BFGS: 79 10:56:55 -98.291948 1.8006 BFGS: 80 10:56:55 -98.417382 1.8105 BFGS: 81 10:56:56 -98.540987 1.8204 BFGS: 82 10:56:56 -98.662957 1.8303 BFGS: 83 10:56:56 -98.783466 1.8402 BFGS: 84 10:56:57 -98.902666 1.8500 BFGS: 85 10:56:57 -99.020691 1.8597 BFGS: 86 10:56:57 -99.137662 1.8693 BFGS: 87 10:56:58 -99.253683 1.8788 BFGS: 88 10:56:58 -99.368850 1.8882 BFGS: 89 10:56:59 -99.483245 1.8975 BFGS: 90 10:56:59 -99.596944 1.9066 BFGS: 91 10:57:00 -99.710013 1.9156 BFGS: 92 10:57:00 -99.822595 1.9262 BFGS: 93 10:57:01 -99.934648 1.9348 BFGS: 94 10:57:01 -100.046239 1.9432 BFGS: 95 10:57:01 -100.157404 1.9514 BFGS: 96 10:57:02 -100.268177 1.9594 BFGS: 97 10:57:02 -100.378846 1.9778 BFGS: 98 10:57:02 -100.489405 1.9851 BFGS: 99 10:57:03 -100.599658 1.9986 BFGS: 100 10:57:03 -100.709933 2.0059 BFGS: 101 10:57:04 -100.819906 2.0128 BFGS: 102 10:57:04 -100.929606 2.0192 BFGS: 103 10:57:04 -101.039050 2.0253 BFGS: 104 10:57:04 -101.148253 2.0310 BFGS: 105 10:57:05 -101.257222 2.0363 BFGS: 106 10:57:05 -101.365963 2.0410 BFGS: 107 10:57:05 -101.474478 2.0453 BFGS: 108 10:57:05 -101.582766 2.0491 BFGS: 109 10:57:06 -101.691052 2.0604 BFGS: 110 10:57:06 -101.799182 2.0625 BFGS: 111 10:57:06 -101.907097 2.0646 BFGS: 112 10:57:06 -102.014930 2.0713 BFGS: 113 10:57:07 -102.122807 2.0739 BFGS: 114 10:57:07 -102.230336 2.0747 BFGS: 115 10:57:07 -102.337557 2.0746 BFGS: 116 10:57:08 -102.444461 2.0737 BFGS: 117 10:57:08 -102.551028 2.0719 BFGS: 118 10:57:08 -102.657233 2.0692 BFGS: 119 10:57:08 -102.763049 2.0656 BFGS: 120 10:57:09 -102.868444 2.0610 BFGS: 121 10:57:09 -102.973384 2.0554 BFGS: 122 10:57:09 -103.077834 2.0486 BFGS: 123 10:57:10 -103.181751 2.0407 BFGS: 124 10:57:10 -103.285094 2.0316 BFGS: 125 10:57:10 -103.387815 2.0212 BFGS: 126 10:57:10 -103.490035 2.0141 BFGS: 127 10:57:11 -103.591526 2.0005 BFGS: 128 10:57:11 -103.692259 1.9858 BFGS: 129 10:57:11 -103.792154 1.9695 BFGS: 130 10:57:12 -103.891141 1.9516 BFGS: 131 10:57:12 -103.989149 1.9319 BFGS: 132 10:57:12 -104.086104 1.9103 BFGS: 133 10:57:12 -104.181928 1.8869 BFGS: 134 10:57:13 -104.276536 1.8614 BFGS: 135 10:57:13 -104.369841 1.8337 BFGS: 136 10:57:13 -104.461749 1.8038 BFGS: 137 10:57:13 -104.552162 1.7715 BFGS: 138 10:57:14 -104.640976 1.7367 BFGS: 139 10:57:14 -104.728084 1.6992 BFGS: 140 10:57:14 -104.813369 1.6591 BFGS: 141 10:57:15 -104.896712 1.6160 BFGS: 142 10:57:15 -104.977986 1.5699 BFGS: 143 10:57:15 -105.057060 1.5207 BFGS: 144 10:57:15 -105.133796 1.4680 BFGS: 145 10:57:15 -105.208219 1.4174 BFGS: 146 10:57:16 -105.280052 1.3575 BFGS: 147 10:57:16 -105.349116 1.2938 BFGS: 148 10:57:16 -105.415259 1.2673 BFGS: 149 10:57:16 -105.478608 1.2729 BFGS: 150 10:57:16 -105.538885 1.2812 BFGS: 151 10:57:16 -105.595853 1.2830 BFGS: 152 10:57:17 -105.649242 1.2829 BFGS: 153 10:57:17 -105.698894 1.2805 BFGS: 154 10:57:17 -105.744669 1.2756 BFGS: 155 10:57:17 -105.786454 1.2676 BFGS: 156 10:57:18 -105.824206 1.2560 BFGS: 157 10:57:18 -105.857916 1.2399 BFGS: 158 10:57:18 -105.887760 1.2180 BFGS: 159 10:57:19 -105.914178 1.1884 BFGS: 160 10:57:19 -105.938150 1.1475 BFGS: 161 10:57:19 -105.962088 1.0892 BFGS: 162 10:57:20 -105.988994 1.0019 BFGS: 163 10:57:20 -106.029154 0.8497 BFGS: 164 10:57:20 -106.085702 0.9233 BFGS: 165 10:57:21 -106.146271 1.0240 BFGS: 166 10:57:21 -106.210244 1.0755 BFGS: 167 10:57:21 -106.273065 1.0665 BFGS: 168 10:57:22 -106.317056 0.9972 BFGS: 169 10:57:22 -106.354779 0.8666 BFGS: 170 10:57:22 -106.395067 0.6301 BFGS: 171 10:57:22 -106.427140 0.4047 BFGS: 172 10:57:23 -106.467068 0.2585 BFGS: 173 10:57:23 -106.482980 0.1680 BFGS: 174 10:57:23 -106.490315 0.0470 BFGS: 175 10:57:24 -106.491293 0.0150 BFGS: 176 10:57:24 -106.491350 0.0040 BFGS: 177 10:57:24 -106.491355 0.0007 BFGS: 178 10:57:25 -106.491355 0.0003 BFGS: 179 10:57:25 -106.491355 0.0000 BFGS: 180 10:57:25 -106.491355 0.0000 BFGS: 181 10:57:26 -106.491355 0.0000 BFGS: 182 10:57:26 -106.491355 0.0000 BFGS: 183 10:57:26 -106.491355 0.0000 Minimization converged after 183 steps. Maximum force component: 4.608978894024734e-09 eV/Angstrom Maximum stress component: 8.323512419408034e-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 = [[1.43188654e-52 5.00000000e-01 2.60751483e-33] [5.00000000e-01 6.17210615e-17 0.00000000e+00] [1.68385084e-48 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] [1.96064654e-67 6.17210615e-17 3.56298216e-49] [3.51906063e-48 1.23442123e-16 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.00867096e-33]] cellpar = Cell([[6.999763852233996, -4.236844218049062e-36, -1.6240267925724508e-31], [-3.190467971299107e-36, 6.999763852233993, -2.009053719830869e-17], [-5.3175414324460514e-33, -9.414713043936323e-16, 7.681517737545008]]) 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] [ 2.71130663e-09 2.71130663e-09 4.60897889e-09] [-2.71130663e-09 -2.71130663e-09 4.60897889e-09] [-2.71130663e-09 2.71130663e-09 4.60897889e-09] [ 2.71130663e-09 -2.71130663e-09 4.60897889e-09] [-2.71130663e-09 2.71130663e-09 -4.60897889e-09] [ 2.71130663e-09 -2.71130663e-09 -4.60897889e-09] [ 2.71130663e-09 2.71130663e-09 -4.60897889e-09] [-2.71130663e-09 -2.71130663e-09 -4.60897889e-09] [ 2.71130663e-09 2.71130663e-09 4.60897889e-09] [-2.71130663e-09 -2.71130663e-09 4.60897889e-09] [-2.71130663e-09 2.71130663e-09 4.60897889e-09] [ 2.71130663e-09 -2.71130663e-09 4.60897889e-09] [-2.71130663e-09 2.71130663e-09 -4.60897889e-09] [ 2.71130663e-09 -2.71130663e-09 -4.60897889e-09] [ 2.71130663e-09 2.71130663e-09 -4.60897889e-09] [-2.71130663e-09 -2.71130663e-09 -4.60897889e-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 = [ 5.24959650e-11 5.24959650e-11 -8.32351242e-11 -1.14830569e-27 3.66783690e-33 1.18983224e-49] energy per atom = -4.437139781517216 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0