element(s): ['Al', 'Ca', 'O'] AFLOW prototype label: A6B4C13_cI46_217_d_c_ag Parameter names: ['a', 'x2', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.6156', '0.15876076', '0.14273752', '0.59941966'] Parameter values for parameter set 1: ['8.8714', '0.84607434', '0.63943407', '0.090271108'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ca', 'O', 'O'] representative atom coordinates = [[0.25 0.5 0. ] [0.15876076 0.15876076 0.15876076] [0. 0. 0. ] [0.14273752 0.14273752 0.59941966]] spacegroup = 217 cell = [[8.6156, 0, 0], [0, 8.6156, 0], [0, 0, 8.6156]] ========================================= Step Time Energy fmax BFGS: 0 22:08:33 -510.017570 2.4197 BFGS: 1 22:08:33 -511.758942 1.6998 BFGS: 2 22:08:33 -513.210863 0.6797 BFGS: 3 22:08:33 -513.528050 0.3363 BFGS: 4 22:08:33 -513.555350 0.2788 BFGS: 5 22:08:33 -513.634877 0.0491 BFGS: 6 22:08:33 -513.635950 0.0571 BFGS: 7 22:08:34 -513.637476 0.0495 BFGS: 8 22:08:34 -513.638632 0.0272 BFGS: 9 22:08:35 -513.639151 0.0157 BFGS: 10 22:08:35 -513.639217 0.0134 BFGS: 11 22:08:36 -513.639234 0.0130 BFGS: 12 22:08:36 -513.639250 0.0126 BFGS: 13 22:08:37 -513.639310 0.0117 BFGS: 14 22:08:37 -513.639439 0.0149 BFGS: 15 22:08:37 -513.647896 0.0206 BFGS: 16 22:08:38 -513.651357 0.0209 BFGS: 17 22:08:38 -513.651586 0.0119 BFGS: 18 22:08:38 -513.651668 0.0021 BFGS: 19 22:08:39 -513.651704 0.0001 BFGS: 20 22:08:40 -513.651724 0.0000 BFGS: 21 22:08:40 -513.651729 0.0000 BFGS: 22 22:08:41 -513.651730 0.0000 BFGS: 23 22:08:42 -513.651723 0.0000 BFGS: 24 22:08:43 -513.651730 0.0000 BFGS: 25 22:08:43 -513.651728 0.0000 BFGS: 26 22:08:44 -513.651725 0.0000 BFGS: 27 22:08:44 -513.651727 0.0000 BFGS: 28 22:08:44 -513.651725 0.0000 BFGS: 29 22:08:45 -513.651729 0.0000 BFGS: 30 22:08:46 -513.651729 0.0000 BFGS: 31 22:08:47 -513.651725 0.0000 BFGS: 32 22:08:48 -513.651729 0.0000 BFGS: 33 22:08:48 -513.651728 0.0000 BFGS: 34 22:08:48 -513.651725 0.0000 BFGS: 35 22:08:49 -513.651728 0.0000 BFGS: 36 22:08:49 -513.651729 0.0000 BFGS: 37 22:08:50 -513.651725 0.0000 BFGS: 38 22:08:50 -513.651729 0.0000 BFGS: 39 22:08:51 -513.651728 0.0000 BFGS: 40 22:08:51 -513.651725 0.0000 BFGS: 41 22:08:51 -513.651728 0.0000 BFGS: 42 22:08:52 -513.651729 0.0000 BFGS: 43 22:08:52 -513.651725 0.0000 BFGS: 44 22:08:52 -513.651729 0.0000 BFGS: 45 22:08:53 -513.651728 0.0000 BFGS: 46 22:08:53 -513.651725 0.0000 BFGS: 47 22:08:53 -513.651728 0.0000 BFGS: 48 22:08:53 -513.651729 0.0000 BFGS: 49 22:08:54 -513.651725 0.0000 BFGS: 50 22:08:54 -513.651729 0.0000 BFGS: 51 22:08:54 -513.651728 0.0000 BFGS: 52 22:08:55 -513.651725 0.0000 BFGS: 53 22:08:55 -513.651728 0.0000 BFGS: 54 22:08:55 -513.651729 0.0000 BFGS: 55 22:08:56 -513.651725 0.0000 BFGS: 56 22:08:56 -513.651729 0.0000 BFGS: 57 22:08:57 -513.651728 0.0000 BFGS: 58 22:08:57 -513.651725 0.0000 BFGS: 59 22:08:57 -513.651728 0.0000 BFGS: 60 22:08:58 -513.651729 0.0000 BFGS: 61 22:08:58 -513.651725 0.0000 BFGS: 62 22:08:58 -513.651729 0.0000 BFGS: 63 22:08:58 -513.651728 0.0000 BFGS: 64 22:08:59 -513.651725 0.0000 BFGS: 65 22:08:59 -513.651728 0.0000 BFGS: 66 22:09:00 -513.651729 0.0000 BFGS: 67 22:09:00 -513.651725 0.0000 BFGS: 68 22:09:00 -513.651729 0.0000 BFGS: 69 22:09:01 -513.651728 0.0000 BFGS: 70 22:09:01 -513.651725 0.0000 BFGS: 71 22:09:01 -513.651728 0.0000 BFGS: 72 22:09:01 -513.651729 0.0000 BFGS: 73 22:09:02 -513.651725 0.0000 BFGS: 74 22:09:03 -513.651729 0.0000 BFGS: 75 22:09:03 -513.651728 0.0000 BFGS: 76 22:09:04 -513.651725 0.0000 BFGS: 77 22:09:04 -513.651728 0.0000 BFGS: 78 22:09:04 -513.651729 0.0000 BFGS: 79 22:09:04 -513.651725 0.0000 BFGS: 80 22:09:04 -513.651729 0.0000 BFGS: 81 22:09:04 -513.651728 0.0000 BFGS: 82 22:09:05 -513.651725 0.0000 BFGS: 83 22:09:05 -513.651728 0.0000 BFGS: 84 22:09:06 -513.651729 0.0000 BFGS: 85 22:09:06 -513.651725 0.0000 BFGS: 86 22:09:06 -513.651729 0.0000 BFGS: 87 22:09:07 -513.651728 0.0000 BFGS: 88 22:09:07 -513.651725 0.0000 BFGS: 89 22:09:08 -513.651728 0.0000 BFGS: 90 22:09:08 -513.651729 0.0000 BFGS: 91 22:09:09 -513.651725 0.0000 BFGS: 92 22:09:09 -513.651729 0.0000 BFGS: 93 22:09:09 -513.651728 0.0000 BFGS: 94 22:09:09 -513.651725 0.0000 BFGS: 95 22:09:10 -513.651728 0.0000 BFGS: 96 22:09:10 -513.651729 0.0000 BFGS: 97 22:09:11 -513.651725 0.0000 BFGS: 98 22:09:11 -513.651729 0.0000 BFGS: 99 22:09:11 -513.651728 0.0000 BFGS: 100 22:09:12 -513.651725 0.0000 BFGS: 101 22:09:12 -513.651728 0.0000 BFGS: 102 22:09:12 -513.651729 0.0000 BFGS: 103 22:09:13 -513.651725 0.0000 BFGS: 104 22:09:13 -513.651729 0.0000 BFGS: 105 22:09:14 -513.651728 0.0000 BFGS: 106 22:09:14 -513.651725 0.0000 BFGS: 107 22:09:15 -513.651728 0.0000 BFGS: 108 22:09:15 -513.651729 0.0000 BFGS: 109 22:09:15 -513.651725 0.0000 BFGS: 110 22:09:16 -513.651729 0.0000 BFGS: 111 22:09:17 -513.651728 0.0000 BFGS: 112 22:09:17 -513.651725 0.0000 BFGS: 113 22:09:18 -513.651728 0.0000 BFGS: 114 22:09:18 -513.651729 0.0000 BFGS: 115 22:09:19 -513.651725 0.0000 BFGS: 116 22:09:20 -513.651729 0.0000 BFGS: 117 22:09:20 -513.651728 0.0000 BFGS: 118 22:09:21 -513.651725 0.0000 BFGS: 119 22:09:21 -513.651728 0.0000 BFGS: 120 22:09:23 -513.651729 0.0000 BFGS: 121 22:09:23 -513.651725 0.0000 BFGS: 122 22:09:24 -513.651729 0.0000 BFGS: 123 22:09:24 -513.651728 0.0000 BFGS: 124 22:09:24 -513.651725 0.0000 BFGS: 125 22:09:25 -513.651728 0.0000 BFGS: 126 22:09:26 -513.651729 0.0000 BFGS: 127 22:09:26 -513.651725 0.0000 BFGS: 128 22:09:26 -513.651729 0.0000 BFGS: 129 22:09:27 -513.651728 0.0000 BFGS: 130 22:09:27 -513.651725 0.0000 BFGS: 131 22:09:27 -513.651728 0.0000 BFGS: 132 22:09:27 -513.651729 0.0000 BFGS: 133 22:09:28 -513.651725 0.0000 BFGS: 134 22:09:28 -513.651729 0.0000 BFGS: 135 22:09:29 -513.651728 0.0000 BFGS: 136 22:09:29 -513.651725 0.0000 BFGS: 137 22:09:29 -513.651728 0.0000 BFGS: 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0.0000 BFGS: 191 22:09:50 -513.651728 0.0000 BFGS: 192 22:09:50 -513.651729 0.0000 BFGS: 193 22:09:50 -513.651725 0.0000 BFGS: 194 22:09:51 -513.651729 0.0000 BFGS: 195 22:09:51 -513.651728 0.0000 BFGS: 196 22:09:51 -513.651725 0.0000 BFGS: 197 22:09:51 -513.651728 0.0000 BFGS: 198 22:09:52 -513.651729 0.0000 BFGS: 199 22:09:52 -513.651725 0.0000 BFGS: 200 22:09:52 -513.651729 0.0000 BFGS: 201 22:09:53 -513.651728 0.0000 BFGS: 202 22:09:53 -513.651725 0.0000 BFGS: 203 22:09:53 -513.651728 0.0000 BFGS: 204 22:09:53 -513.651729 0.0000 BFGS: 205 22:09:53 -513.651725 0.0000 BFGS: 206 22:09:53 -513.651729 0.0000 BFGS: 207 22:09:54 -513.651728 0.0000 BFGS: 208 22:09:54 -513.651725 0.0000 BFGS: 209 22:09:54 -513.651728 0.0000 BFGS: 210 22:09:54 -513.651729 0.0000 BFGS: 211 22:09:55 -513.651725 0.0000 BFGS: 212 22:09:55 -513.651729 0.0000 BFGS: 213 22:09:55 -513.651728 0.0000 BFGS: 214 22:09:55 -513.651725 0.0000 BFGS: 215 22:09:56 -513.651728 0.0000 BFGS: 216 22:09:56 -513.651729 0.0000 BFGS: 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0.0000 BFGS: 270 22:10:14 -513.651729 0.0000 BFGS: 271 22:10:14 -513.651725 0.0000 BFGS: 272 22:10:14 -513.651729 0.0000 BFGS: 273 22:10:14 -513.651728 0.0000 BFGS: 274 22:10:14 -513.651725 0.0000 BFGS: 275 22:10:14 -513.651728 0.0000 BFGS: 276 22:10:14 -513.651729 0.0000 BFGS: 277 22:10:14 -513.651725 0.0000 BFGS: 278 22:10:15 -513.651729 0.0000 BFGS: 279 22:10:15 -513.651728 0.0000 BFGS: 280 22:10:15 -513.651725 0.0000 BFGS: 281 22:10:16 -513.651728 0.0000 BFGS: 282 22:10:16 -513.651729 0.0000 BFGS: 283 22:10:16 -513.651725 0.0000 BFGS: 284 22:10:16 -513.651729 0.0000 BFGS: 285 22:10:16 -513.651728 0.0000 BFGS: 286 22:10:17 -513.651725 0.0000 BFGS: 287 22:10:17 -513.651728 0.0000 BFGS: 288 22:10:17 -513.651729 0.0000 BFGS: 289 22:10:18 -513.651725 0.0000 BFGS: 290 22:10:18 -513.651729 0.0000 BFGS: 291 22:10:18 -513.651728 0.0000 BFGS: 292 22:10:19 -513.651725 0.0000 BFGS: 293 22:10:19 -513.651728 0.0000 BFGS: 294 22:10:19 -513.651729 0.0000 BFGS: 295 22:10:19 -513.651725 0.0000 BFGS: 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22:33:25 -513.651728 0.0000 BFGS: 9754 22:33:25 -513.651725 0.0000 BFGS: 9755 22:33:25 -513.651728 0.0000 BFGS: 9756 22:33:25 -513.651729 0.0000 BFGS: 9757 22:33:25 -513.651725 0.0000 BFGS: 9758 22:33:26 -513.651729 0.0000 BFGS: 9759 22:33:26 -513.651728 0.0000 BFGS: 9760 22:33:26 -513.651725 0.0000 BFGS: 9761 22:33:26 -513.651728 0.0000 BFGS: 9762 22:33:26 -513.651729 0.0000 BFGS: 9763 22:33:26 -513.651725 0.0000 BFGS: 9764 22:33:26 -513.651729 0.0000 BFGS: 9765 22:33:26 -513.651728 0.0000 BFGS: 9766 22:33:26 -513.651725 0.0000 BFGS: 9767 22:33:27 -513.651728 0.0000 BFGS: 9768 22:33:27 -513.651729 0.0000 BFGS: 9769 22:33:27 -513.651725 0.0000 BFGS: 9770 22:33:27 -513.651729 0.0000 BFGS: 9771 22:33:27 -513.651728 0.0000 BFGS: 9772 22:33:27 -513.651725 0.0000 BFGS: 9773 22:33:27 -513.651728 0.0000 BFGS: 9774 22:33:27 -513.651729 0.0000 BFGS: 9775 22:33:27 -513.651725 0.0000 BFGS: 9776 22:33:27 -513.651729 0.0000 BFGS: 9777 22:33:27 -513.651728 0.0000 BFGS: 9778 22:33:28 -513.651725 0.0000 BFGS: 9779 22:33:28 -513.651728 0.0000 BFGS: 9780 22:33:28 -513.651729 0.0000 BFGS: 9781 22:33:28 -513.651725 0.0000 BFGS: 9782 22:33:28 -513.651729 0.0000 BFGS: 9783 22:33:28 -513.651728 0.0000 BFGS: 9784 22:33:28 -513.651725 0.0000 BFGS: 9785 22:33:28 -513.651728 0.0000 BFGS: 9786 22:33:29 -513.651729 0.0000 BFGS: 9787 22:33:29 -513.651725 0.0000 BFGS: 9788 22:33:29 -513.651729 0.0000 BFGS: 9789 22:33:29 -513.651728 0.0000 BFGS: 9790 22:33:29 -513.651725 0.0000 BFGS: 9791 22:33:29 -513.651728 0.0000 BFGS: 9792 22:33:29 -513.651729 0.0000 BFGS: 9793 22:33:29 -513.651725 0.0000 BFGS: 9794 22:33:29 -513.651729 0.0000 BFGS: 9795 22:33:29 -513.651728 0.0000 BFGS: 9796 22:33:29 -513.651725 0.0000 BFGS: 9797 22:33:29 -513.651728 0.0000 BFGS: 9798 22:33:29 -513.651729 0.0000 BFGS: 9799 22:33:30 -513.651725 0.0000 BFGS: 9800 22:33:30 -513.651729 0.0000 BFGS: 9801 22:33:30 -513.651728 0.0000 BFGS: 9802 22:33:30 -513.651725 0.0000 BFGS: 9803 22:33:30 -513.651728 0.0000 BFGS: 9804 22:33:30 -513.651729 0.0000 BFGS: 9805 22:33:31 -513.651725 0.0000 BFGS: 9806 22:33:31 -513.651729 0.0000 BFGS: 9807 22:33:31 -513.651728 0.0000 BFGS: 9808 22:33:31 -513.651725 0.0000 BFGS: 9809 22:33:31 -513.651728 0.0000 BFGS: 9810 22:33:31 -513.651729 0.0000 BFGS: 9811 22:33:31 -513.651725 0.0000 BFGS: 9812 22:33:32 -513.651729 0.0000 BFGS: 9813 22:33:32 -513.651728 0.0000 BFGS: 9814 22:33:32 -513.651725 0.0000 BFGS: 9815 22:33:32 -513.651728 0.0000 BFGS: 9816 22:33:32 -513.651729 0.0000 BFGS: 9817 22:33:32 -513.651725 0.0000 BFGS: 9818 22:33:33 -513.651729 0.0000 BFGS: 9819 22:33:33 -513.651728 0.0000 BFGS: 9820 22:33:33 -513.651725 0.0000 BFGS: 9821 22:33:33 -513.651728 0.0000 BFGS: 9822 22:33:34 -513.651729 0.0000 BFGS: 9823 22:33:34 -513.651725 0.0000 BFGS: 9824 22:33:34 -513.651729 0.0000 BFGS: 9825 22:33:34 -513.651728 0.0000 BFGS: 9826 22:33:34 -513.651725 0.0000 BFGS: 9827 22:33:34 -513.651728 0.0000 BFGS: 9828 22:33:34 -513.651729 0.0000 BFGS: 9829 22:33:35 -513.651725 0.0000 BFGS: 9830 22:33:35 -513.651729 0.0000 BFGS: 9831 22:33:35 -513.651728 0.0000 BFGS: 9832 22:33:35 -513.651725 0.0000 BFGS: 9833 22:33:35 -513.651728 0.0000 BFGS: 9834 22:33:35 -513.651729 0.0000 BFGS: 9835 22:33:36 -513.651725 0.0000 BFGS: 9836 22:33:36 -513.651729 0.0000 BFGS: 9837 22:33:36 -513.651728 0.0000 BFGS: 9838 22:33:36 -513.651725 0.0000 BFGS: 9839 22:33:36 -513.651728 0.0000 BFGS: 9840 22:33:37 -513.651729 0.0000 BFGS: 9841 22:33:37 -513.651725 0.0000 BFGS: 9842 22:33:37 -513.651729 0.0000 BFGS: 9843 22:33:37 -513.651728 0.0000 BFGS: 9844 22:33:38 -513.651725 0.0000 BFGS: 9845 22:33:38 -513.651728 0.0000 BFGS: 9846 22:33:38 -513.651729 0.0000 BFGS: 9847 22:33:38 -513.651725 0.0000 BFGS: 9848 22:33:38 -513.651729 0.0000 BFGS: 9849 22:33:38 -513.651728 0.0000 BFGS: 9850 22:33:39 -513.651725 0.0000 BFGS: 9851 22:33:39 -513.651728 0.0000 BFGS: 9852 22:33:39 -513.651729 0.0000 BFGS: 9853 22:33:39 -513.651725 0.0000 BFGS: 9854 22:33:39 -513.651729 0.0000 BFGS: 9855 22:33:39 -513.651728 0.0000 BFGS: 9856 22:33:39 -513.651725 0.0000 BFGS: 9857 22:33:39 -513.651728 0.0000 BFGS: 9858 22:33:39 -513.651729 0.0000 BFGS: 9859 22:33:39 -513.651725 0.0000 BFGS: 9860 22:33:39 -513.651729 0.0000 BFGS: 9861 22:33:39 -513.651728 0.0000 BFGS: 9862 22:33:39 -513.651725 0.0000 BFGS: 9863 22:33:39 -513.651728 0.0000 BFGS: 9864 22:33:39 -513.651729 0.0000 BFGS: 9865 22:33:39 -513.651725 0.0000 BFGS: 9866 22:33:39 -513.651729 0.0000 BFGS: 9867 22:33:39 -513.651728 0.0000 BFGS: 9868 22:33:39 -513.651725 0.0000 BFGS: 9869 22:33:40 -513.651728 0.0000 BFGS: 9870 22:33:40 -513.651729 0.0000 BFGS: 9871 22:33:40 -513.651725 0.0000 BFGS: 9872 22:33:40 -513.651729 0.0000 BFGS: 9873 22:33:40 -513.651728 0.0000 BFGS: 9874 22:33:40 -513.651725 0.0000 BFGS: 9875 22:33:40 -513.651728 0.0000 BFGS: 9876 22:33:40 -513.651729 0.0000 BFGS: 9877 22:33:40 -513.651725 0.0000 BFGS: 9878 22:33:40 -513.651729 0.0000 BFGS: 9879 22:33:40 -513.651728 0.0000 BFGS: 9880 22:33:40 -513.651725 0.0000 BFGS: 9881 22:33:40 -513.651728 0.0000 BFGS: 9882 22:33:40 -513.651729 0.0000 BFGS: 9883 22:33:40 -513.651725 0.0000 BFGS: 9884 22:33:40 -513.651729 0.0000 BFGS: 9885 22:33:40 -513.651728 0.0000 BFGS: 9886 22:33:40 -513.651725 0.0000 BFGS: 9887 22:33:40 -513.651728 0.0000 BFGS: 9888 22:33:40 -513.651729 0.0000 BFGS: 9889 22:33:40 -513.651725 0.0000 BFGS: 9890 22:33:40 -513.651729 0.0000 BFGS: 9891 22:33:41 -513.651728 0.0000 BFGS: 9892 22:33:41 -513.651725 0.0000 BFGS: 9893 22:33:41 -513.651728 0.0000 BFGS: 9894 22:33:41 -513.651729 0.0000 BFGS: 9895 22:33:41 -513.651725 0.0000 BFGS: 9896 22:33:41 -513.651729 0.0000 BFGS: 9897 22:33:41 -513.651728 0.0000 BFGS: 9898 22:33:41 -513.651725 0.0000 BFGS: 9899 22:33:41 -513.651728 0.0000 BFGS: 9900 22:33:41 -513.651729 0.0000 BFGS: 9901 22:33:42 -513.651725 0.0000 BFGS: 9902 22:33:42 -513.651729 0.0000 BFGS: 9903 22:33:42 -513.651728 0.0000 BFGS: 9904 22:33:42 -513.651725 0.0000 BFGS: 9905 22:33:42 -513.651728 0.0000 BFGS: 9906 22:33:42 -513.651729 0.0000 BFGS: 9907 22:33:43 -513.651725 0.0000 BFGS: 9908 22:33:43 -513.651729 0.0000 BFGS: 9909 22:33:43 -513.651728 0.0000 BFGS: 9910 22:33:43 -513.651725 0.0000 BFGS: 9911 22:33:43 -513.651728 0.0000 BFGS: 9912 22:33:43 -513.651729 0.0000 BFGS: 9913 22:33:44 -513.651725 0.0000 BFGS: 9914 22:33:44 -513.651729 0.0000 BFGS: 9915 22:33:44 -513.651728 0.0000 BFGS: 9916 22:33:44 -513.651725 0.0000 BFGS: 9917 22:33:44 -513.651728 0.0000 BFGS: 9918 22:33:44 -513.651729 0.0000 BFGS: 9919 22:33:44 -513.651725 0.0000 BFGS: 9920 22:33:44 -513.651729 0.0000 BFGS: 9921 22:33:44 -513.651728 0.0000 BFGS: 9922 22:33:44 -513.651725 0.0000 BFGS: 9923 22:33:44 -513.651728 0.0000 BFGS: 9924 22:33:44 -513.651729 0.0000 BFGS: 9925 22:33:44 -513.651725 0.0000 BFGS: 9926 22:33:44 -513.651729 0.0000 BFGS: 9927 22:33:44 -513.651728 0.0000 BFGS: 9928 22:33:44 -513.651725 0.0000 BFGS: 9929 22:33:44 -513.651728 0.0000 BFGS: 9930 22:33:44 -513.651729 0.0000 BFGS: 9931 22:33:44 -513.651725 0.0000 BFGS: 9932 22:33:45 -513.651729 0.0000 BFGS: 9933 22:33:45 -513.651728 0.0000 BFGS: 9934 22:33:45 -513.651725 0.0000 BFGS: 9935 22:33:45 -513.651728 0.0000 BFGS: 9936 22:33:45 -513.651729 0.0000 BFGS: 9937 22:33:46 -513.651725 0.0000 BFGS: 9938 22:33:46 -513.651729 0.0000 BFGS: 9939 22:33:46 -513.651728 0.0000 BFGS: 9940 22:33:46 -513.651725 0.0000 BFGS: 9941 22:33:46 -513.651728 0.0000 BFGS: 9942 22:33:46 -513.651729 0.0000 BFGS: 9943 22:33:46 -513.651725 0.0000 BFGS: 9944 22:33:47 -513.651729 0.0000 BFGS: 9945 22:33:47 -513.651728 0.0000 BFGS: 9946 22:33:47 -513.651725 0.0000 BFGS: 9947 22:33:48 -513.651728 0.0000 BFGS: 9948 22:33:48 -513.651729 0.0000 BFGS: 9949 22:33:48 -513.651725 0.0000 BFGS: 9950 22:33:48 -513.651729 0.0000 BFGS: 9951 22:33:49 -513.651728 0.0000 BFGS: 9952 22:33:49 -513.651725 0.0000 BFGS: 9953 22:33:49 -513.651728 0.0000 BFGS: 9954 22:33:49 -513.651729 0.0000 BFGS: 9955 22:33:49 -513.651725 0.0000 BFGS: 9956 22:33:49 -513.651729 0.0000 BFGS: 9957 22:33:50 -513.651728 0.0000 BFGS: 9958 22:33:50 -513.651725 0.0000 BFGS: 9959 22:33:50 -513.651728 0.0000 BFGS: 9960 22:33:50 -513.651729 0.0000 BFGS: 9961 22:33:50 -513.651725 0.0000 BFGS: 9962 22:33:50 -513.651729 0.0000 BFGS: 9963 22:33:50 -513.651728 0.0000 BFGS: 9964 22:33:51 -513.651725 0.0000 BFGS: 9965 22:33:51 -513.651728 0.0000 BFGS: 9966 22:33:51 -513.651729 0.0000 BFGS: 9967 22:33:51 -513.651725 0.0000 BFGS: 9968 22:33:51 -513.651729 0.0000 BFGS: 9969 22:33:52 -513.651728 0.0000 BFGS: 9970 22:33:52 -513.651725 0.0000 BFGS: 9971 22:33:52 -513.651728 0.0000 BFGS: 9972 22:33:52 -513.651729 0.0000 BFGS: 9973 22:33:53 -513.651725 0.0000 BFGS: 9974 22:33:53 -513.651729 0.0000 BFGS: 9975 22:33:53 -513.651728 0.0000 BFGS: 9976 22:33:53 -513.651725 0.0000 BFGS: 9977 22:33:53 -513.651728 0.0000 BFGS: 9978 22:33:53 -513.651729 0.0000 BFGS: 9979 22:33:53 -513.651725 0.0000 BFGS: 9980 22:33:53 -513.651729 0.0000 BFGS: 9981 22:33:53 -513.651728 0.0000 BFGS: 9982 22:33:53 -513.651725 0.0000 BFGS: 9983 22:33:54 -513.651728 0.0000 BFGS: 9984 22:33:54 -513.651729 0.0000 BFGS: 9985 22:33:54 -513.651725 0.0000 BFGS: 9986 22:33:54 -513.651729 0.0000 BFGS: 9987 22:33:54 -513.651728 0.0000 BFGS: 9988 22:33:54 -513.651725 0.0000 BFGS: 9989 22:33:54 -513.651728 0.0000 BFGS: 9990 22:33:54 -513.651729 0.0000 BFGS: 9991 22:33:54 -513.651725 0.0000 BFGS: 9992 22:33:54 -513.651729 0.0000 BFGS: 9993 22:33:54 -513.651728 0.0000 BFGS: 9994 22:33:54 -513.651725 0.0000 BFGS: 9995 22:33:55 -513.651728 0.0000 BFGS: 9996 22:33:55 -513.651729 0.0000 BFGS: 9997 22:33:55 -513.651725 0.0000 BFGS: 9998 22:33:55 -513.651729 0.0000 BFGS: 9999 22:33:55 -513.651728 0.0000 BFGS: 10000 22:33:55 -513.651725 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0904282037130648e-07 eV/Angstrom Maximum stress component: 1.7781492046530428e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.50000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [5.15447804e-17 2.50000000e-01 5.00000000e-01] [1.03089561e-16 7.50000000e-01 5.00000000e-01] [5.00000000e-01 1.03089561e-16 2.50000000e-01] [5.00000000e-01 1.03089561e-16 7.50000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 8.29380767e-34] [2.50000000e-01 1.03089561e-16 5.00000000e-01] [7.50000000e-01 1.03089561e-16 5.00000000e-01] [1.03089561e-16 5.00000000e-01 2.50000000e-01] [5.15447804e-17 5.00000000e-01 7.50000000e-01] [1.62091526e-01 1.62091526e-01 1.62091526e-01] [8.37908474e-01 8.37908474e-01 1.62091526e-01] [8.37908474e-01 1.62091526e-01 8.37908474e-01] [1.62091526e-01 8.37908474e-01 8.37908474e-01] [6.62091526e-01 6.62091526e-01 6.62091526e-01] [3.37908474e-01 3.37908474e-01 6.62091526e-01] [3.37908474e-01 6.62091526e-01 3.37908474e-01] [6.62091526e-01 3.37908474e-01 3.37908474e-01] [5.15447804e-17 1.03089561e-16 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.40103863e-01 1.40103863e-01 5.85729501e-01] [8.59896137e-01 8.59896137e-01 5.85729501e-01] [8.59896137e-01 1.40103863e-01 4.14270499e-01] [1.40103863e-01 8.59896137e-01 4.14270499e-01] [5.85729501e-01 1.40103863e-01 1.40103863e-01] [5.85729501e-01 8.59896137e-01 8.59896137e-01] [4.14270499e-01 8.59896137e-01 1.40103863e-01] [4.14270499e-01 1.40103863e-01 8.59896137e-01] [1.40103863e-01 5.85729501e-01 1.40103863e-01] [8.59896137e-01 5.85729501e-01 8.59896137e-01] [1.40103863e-01 4.14270499e-01 8.59896137e-01] [8.59896137e-01 4.14270499e-01 1.40103863e-01] [6.40103863e-01 6.40103863e-01 8.57295008e-02] [3.59896137e-01 3.59896137e-01 8.57295008e-02] [3.59896137e-01 6.40103863e-01 9.14270499e-01] [6.40103863e-01 3.59896137e-01 9.14270499e-01] [8.57295008e-02 6.40103863e-01 6.40103863e-01] [8.57295008e-02 3.59896137e-01 3.59896137e-01] [9.14270499e-01 3.59896137e-01 6.40103863e-01] [9.14270499e-01 6.40103863e-01 3.59896137e-01] [6.40103863e-01 8.57295008e-02 6.40103863e-01] [3.59896137e-01 8.57295008e-02 3.59896137e-01] [6.40103863e-01 9.14270499e-01 3.59896137e-01] [3.59896137e-01 9.14270499e-01 6.40103863e-01]] cellpar = Cell([[8.59188092872559, -1.0205384318404732e-32, -2.1036138529408722e-33], [5.870219762892183e-32, 8.59188092872559, 8.921813670998126e-19], [2.092041166626747e-33, 8.921813670996942e-19, 8.59188092872559]]) forces = [[ 3.97630873e-28 -2.89186089e-28 -7.22965223e-29] [ 1.04829957e-27 1.08444783e-28 1.44593045e-28] [-1.44593045e-28 -1.33748566e-27 -1.80741306e-28] [ 2.89186089e-28 2.09659915e-27 2.17710966e-46] [-1.44593045e-28 -7.22965223e-29 9.76003051e-28] [ 1.08444783e-28 2.89186089e-28 -2.27734045e-27] [ 3.61482612e-28 7.95261745e-28 8.25800214e-47] [-1.44593045e-28 -4.69927395e-28 -1.44593045e-28] [ 2.53037828e-28 7.22965223e-29 7.22965223e-29] [-1.80741306e-28 -2.89186089e-28 -1.44593045e-28] [ 7.22965223e-29 3.61482612e-28 7.22965223e-29] [-1.44593045e-28 -1.08444783e-28 2.31348871e-27] [ 4.86392960e-09 4.86392960e-09 4.86392960e-09] [-4.86392960e-09 -4.86392960e-09 4.86392960e-09] [-4.86392960e-09 4.86392960e-09 -4.86392960e-09] [ 4.86392960e-09 -4.86392960e-09 -4.86392960e-09] [ 4.86392960e-09 4.86392960e-09 4.86392960e-09] [-4.86392960e-09 -4.86392960e-09 4.86392960e-09] [-4.86392960e-09 4.86392960e-09 -4.86392960e-09] [ 4.86392960e-09 -4.86392960e-09 -4.86392960e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.51853264e-30 -4.51853264e-30 -4.51853264e-30] [ 8.77810293e-08 8.77810293e-08 1.09042820e-07] [-8.77810293e-08 -8.77810293e-08 1.09042820e-07] [-8.77810293e-08 8.77810293e-08 -1.09042820e-07] [ 8.77810293e-08 -8.77810293e-08 -1.09042820e-07] [ 1.09042820e-07 8.77810293e-08 8.77810293e-08] [ 1.09042820e-07 -8.77810293e-08 -8.77810293e-08] [-1.09042820e-07 -8.77810293e-08 8.77810293e-08] [-1.09042820e-07 8.77810293e-08 -8.77810293e-08] [ 8.77810293e-08 1.09042820e-07 8.77810293e-08] [-8.77810293e-08 1.09042820e-07 -8.77810293e-08] [ 8.77810293e-08 -1.09042820e-07 -8.77810293e-08] [-8.77810293e-08 -1.09042820e-07 8.77810293e-08] [ 8.77810293e-08 8.77810293e-08 1.09042820e-07] [-8.77810293e-08 -8.77810293e-08 1.09042820e-07] [-8.77810293e-08 8.77810293e-08 -1.09042820e-07] [ 8.77810293e-08 -8.77810293e-08 -1.09042820e-07] [ 1.09042820e-07 8.77810293e-08 8.77810293e-08] [ 1.09042820e-07 -8.77810293e-08 -8.77810293e-08] [-1.09042820e-07 -8.77810293e-08 8.77810293e-08] [-1.09042820e-07 8.77810293e-08 -8.77810293e-08] [ 8.77810293e-08 1.09042820e-07 8.77810293e-08] [-8.77810293e-08 1.09042820e-07 -8.77810293e-08] [ 8.77810293e-08 -1.09042820e-07 -8.77810293e-08] [-8.77810293e-08 -1.09042820e-07 8.77810293e-08]] stress = [-1.77814920e-09 -1.77814920e-09 -1.77814920e-09 -2.06348642e-29 -2.73699285e-58 1.37026663e-57] energy per atom = -11.166341854650348 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ca', 'O', 'O'] representative atom coordinates = [[0.25 0.5 0. ] [0.34607434 0.34607434 0.34607434] [0. 0. 0. ] [0.13943407 0.13943407 0.59027111]] spacegroup = 217 cell = [[8.8714, 0, 0], [0, 8.8714, 0], [0, 0, 8.8714]] ========================================= Step Time Energy fmax BFGS: 0 22:34:08 -513.834773 2.6600 BFGS: 1 22:34:08 -515.902257 1.5418 BFGS: 2 22:34:09 -517.026097 0.5022 BFGS: 3 22:34:09 -517.152109 0.5671 BFGS: 4 22:34:10 -517.254479 0.4631 BFGS: 5 22:34:10 -517.359018 0.2830 BFGS: 6 22:34:11 -517.420960 0.1843 BFGS: 7 22:34:11 -517.438319 0.1226 BFGS: 8 22:34:11 -517.443895 0.1243 BFGS: 9 22:34:12 -517.448973 0.0776 BFGS: 10 22:34:12 -517.451011 0.0450 BFGS: 11 22:34:12 -517.451567 0.0420 BFGS: 12 22:34:13 -517.451744 0.0398 BFGS: 13 22:34:13 -517.451933 0.0366 BFGS: 14 22:34:13 -517.452266 0.0299 BFGS: 15 22:34:14 -517.453217 0.0330 BFGS: 16 22:34:14 -517.454260 0.0328 BFGS: 17 22:34:15 -517.454592 0.0173 BFGS: 18 22:34:15 -517.454823 0.0036 BFGS: 19 22:34:15 -517.454868 0.0004 BFGS: 20 22:34:16 -517.454846 0.0000 BFGS: 21 22:34:16 -517.454877 0.0000 BFGS: 22 22:34:16 -517.454864 0.0000 BFGS: 23 22:34:17 -517.454864 0.0000 BFGS: 24 22:34:17 -517.454866 0.0000 BFGS: 25 22:34:17 -517.454868 0.0000 BFGS: 26 22:34:18 -517.454859 0.0000 BFGS: 27 22:34:18 -517.454861 0.0000 BFGS: 28 22:34:18 -517.454866 0.0000 BFGS: 29 22:34:19 -517.454868 0.0000 BFGS: 30 22:34:19 -517.454869 0.0000 BFGS: 31 22:34:20 -517.454863 0.0000 BFGS: 32 22:34:20 -517.454860 0.0000 BFGS: 33 22:34:20 -517.454864 0.0000 BFGS: 34 22:34:21 -517.454861 0.0000 BFGS: 35 22:34:21 -517.454864 0.0000 BFGS: 36 22:34:22 -517.454869 0.0000 BFGS: 37 22:34:22 -517.454863 0.0000 BFGS: 38 22:34:22 -517.454860 0.0000 BFGS: 39 22:34:22 -517.454864 0.0000 BFGS: 40 22:34:22 -517.454869 0.0000 BFGS: 41 22:34:22 -517.454863 0.0000 BFGS: 42 22:34:22 -517.454860 0.0000 BFGS: 43 22:34:23 -517.454864 0.0000 BFGS: 44 22:34:23 -517.454869 0.0000 BFGS: 45 22:34:23 -517.454863 0.0000 BFGS: 46 22:34:23 -517.454860 0.0000 BFGS: 47 22:34:23 -517.454864 0.0000 BFGS: 48 22:34:23 -517.454869 0.0000 BFGS: 49 22:34:23 -517.454863 0.0000 BFGS: 50 22:34:24 -517.454860 0.0000 BFGS: 51 22:34:24 -517.454864 0.0000 BFGS: 52 22:34:24 -517.454869 0.0000 BFGS: 53 22:34:24 -517.454863 0.0000 BFGS: 54 22:34:25 -517.454860 0.0000 BFGS: 55 22:34:25 -517.454864 0.0000 BFGS: 56 22:34:25 -517.454869 0.0000 BFGS: 57 22:34:26 -517.454863 0.0000 BFGS: 58 22:34:26 -517.454860 0.0000 BFGS: 59 22:34:27 -517.454864 0.0000 BFGS: 60 22:34:27 -517.454869 0.0000 BFGS: 61 22:34:27 -517.454863 0.0000 BFGS: 62 22:34:27 -517.454860 0.0000 BFGS: 63 22:34:27 -517.454864 0.0000 BFGS: 64 22:34:27 -517.454869 0.0000 BFGS: 65 22:34:27 -517.454863 0.0000 BFGS: 66 22:34:28 -517.454860 0.0000 BFGS: 67 22:34:28 -517.454864 0.0000 BFGS: 68 22:34:28 -517.454869 0.0000 BFGS: 69 22:34:28 -517.454863 0.0000 BFGS: 70 22:34:29 -517.454860 0.0000 BFGS: 71 22:34:29 -517.454864 0.0000 BFGS: 72 22:34:29 -517.454869 0.0000 BFGS: 73 22:34:29 -517.454863 0.0000 BFGS: 74 22:34:30 -517.454860 0.0000 BFGS: 75 22:34:30 -517.454864 0.0000 BFGS: 76 22:34:31 -517.454869 0.0000 BFGS: 77 22:34:31 -517.454863 0.0000 BFGS: 78 22:34:32 -517.454860 0.0000 BFGS: 79 22:34:32 -517.454864 0.0000 BFGS: 80 22:34:32 -517.454869 0.0000 BFGS: 81 22:34:32 -517.454863 0.0000 BFGS: 82 22:34:33 -517.454860 0.0000 BFGS: 83 22:34:33 -517.454864 0.0000 BFGS: 84 22:34:33 -517.454869 0.0000 BFGS: 85 22:34:33 -517.454863 0.0000 BFGS: 86 22:34:33 -517.454860 0.0000 BFGS: 87 22:34:34 -517.454864 0.0000 BFGS: 88 22:34:34 -517.454869 0.0000 BFGS: 89 22:34:35 -517.454863 0.0000 BFGS: 90 22:34:35 -517.454860 0.0000 BFGS: 91 22:34:36 -517.454864 0.0000 BFGS: 92 22:34:36 -517.454869 0.0000 BFGS: 93 22:34:36 -517.454863 0.0000 BFGS: 94 22:34:37 -517.454860 0.0000 BFGS: 95 22:34:37 -517.454864 0.0000 BFGS: 96 22:34:37 -517.454869 0.0000 BFGS: 97 22:34:37 -517.454863 0.0000 BFGS: 98 22:34:37 -517.454860 0.0000 BFGS: 99 22:34:37 -517.454864 0.0000 BFGS: 100 22:34:37 -517.454869 0.0000 BFGS: 101 22:34:37 -517.454863 0.0000 BFGS: 102 22:34:37 -517.454860 0.0000 BFGS: 103 22:34:37 -517.454864 0.0000 BFGS: 104 22:34:37 -517.454869 0.0000 BFGS: 105 22:34:37 -517.454863 0.0000 BFGS: 106 22:34:37 -517.454860 0.0000 BFGS: 107 22:34:38 -517.454864 0.0000 BFGS: 108 22:34:38 -517.454869 0.0000 BFGS: 109 22:34:38 -517.454863 0.0000 BFGS: 110 22:34:38 -517.454860 0.0000 BFGS: 111 22:34:38 -517.454864 0.0000 BFGS: 112 22:34:39 -517.454869 0.0000 BFGS: 113 22:34:39 -517.454863 0.0000 BFGS: 114 22:34:40 -517.454860 0.0000 BFGS: 115 22:34:40 -517.454864 0.0000 BFGS: 116 22:34:41 -517.454869 0.0000 BFGS: 117 22:34:41 -517.454863 0.0000 BFGS: 118 22:34:41 -517.454860 0.0000 BFGS: 119 22:34:42 -517.454864 0.0000 BFGS: 120 22:34:42 -517.454869 0.0000 BFGS: 121 22:34:43 -517.454863 0.0000 BFGS: 122 22:34:43 -517.454860 0.0000 BFGS: 123 22:34:43 -517.454864 0.0000 BFGS: 124 22:34:43 -517.454869 0.0000 BFGS: 125 22:34:44 -517.454863 0.0000 BFGS: 126 22:34:44 -517.454860 0.0000 BFGS: 127 22:34:44 -517.454864 0.0000 BFGS: 128 22:34:45 -517.454869 0.0000 BFGS: 129 22:34:45 -517.454863 0.0000 BFGS: 130 22:34:45 -517.454860 0.0000 BFGS: 131 22:34:45 -517.454864 0.0000 BFGS: 132 22:34:45 -517.454869 0.0000 BFGS: 133 22:34:46 -517.454863 0.0000 BFGS: 134 22:34:46 -517.454860 0.0000 BFGS: 135 22:34:46 -517.454864 0.0000 BFGS: 136 22:34:46 -517.454869 0.0000 BFGS: 137 22:34:46 -517.454863 0.0000 BFGS: 138 22:34:46 -517.454860 0.0000 BFGS: 139 22:34:47 -517.454864 0.0000 BFGS: 140 22:34:47 -517.454869 0.0000 BFGS: 141 22:34:47 -517.454863 0.0000 BFGS: 142 22:34:48 -517.454860 0.0000 BFGS: 143 22:34:48 -517.454864 0.0000 BFGS: 144 22:34:48 -517.454869 0.0000 BFGS: 145 22:34:48 -517.454863 0.0000 BFGS: 146 22:34:48 -517.454860 0.0000 BFGS: 147 22:34:48 -517.454864 0.0000 BFGS: 148 22:34:48 -517.454869 0.0000 BFGS: 149 22:34:48 -517.454863 0.0000 BFGS: 150 22:34:49 -517.454860 0.0000 BFGS: 151 22:34:50 -517.454864 0.0000 BFGS: 152 22:34:51 -517.454869 0.0000 BFGS: 153 22:34:51 -517.454863 0.0000 BFGS: 154 22:34:51 -517.454860 0.0000 BFGS: 155 22:34:52 -517.454864 0.0000 BFGS: 156 22:34:52 -517.454869 0.0000 BFGS: 157 22:34:52 -517.454863 0.0000 BFGS: 158 22:34:52 -517.454860 0.0000 BFGS: 159 22:34:53 -517.454864 0.0000 BFGS: 160 22:34:54 -517.454869 0.0000 BFGS: 161 22:34:54 -517.454863 0.0000 BFGS: 162 22:34:54 -517.454860 0.0000 BFGS: 163 22:34:55 -517.454864 0.0000 BFGS: 164 22:34:55 -517.454869 0.0000 BFGS: 165 22:34:55 -517.454863 0.0000 BFGS: 166 22:34:55 -517.454860 0.0000 BFGS: 167 22:34:55 -517.454864 0.0000 BFGS: 168 22:34:56 -517.454869 0.0000 BFGS: 169 22:34:56 -517.454863 0.0000 BFGS: 170 22:34:56 -517.454860 0.0000 BFGS: 171 22:34:57 -517.454864 0.0000 BFGS: 172 22:34:57 -517.454869 0.0000 BFGS: 173 22:34:57 -517.454863 0.0000 BFGS: 174 22:34:58 -517.454860 0.0000 BFGS: 175 22:34:58 -517.454864 0.0000 BFGS: 176 22:34:59 -517.454869 0.0000 BFGS: 177 22:34:59 -517.454863 0.0000 BFGS: 178 22:35:00 -517.454860 0.0000 BFGS: 179 22:35:00 -517.454864 0.0000 BFGS: 180 22:35:00 -517.454869 0.0000 BFGS: 181 22:35:01 -517.454863 0.0000 BFGS: 182 22:35:01 -517.454860 0.0000 BFGS: 183 22:35:01 -517.454864 0.0000 BFGS: 184 22:35:01 -517.454869 0.0000 BFGS: 185 22:35:01 -517.454863 0.0000 BFGS: 186 22:35:01 -517.454860 0.0000 BFGS: 187 22:35:01 -517.454864 0.0000 BFGS: 188 22:35:02 -517.454869 0.0000 BFGS: 189 22:35:02 -517.454863 0.0000 BFGS: 190 22:35:03 -517.454860 0.0000 BFGS: 191 22:35:03 -517.454864 0.0000 BFGS: 192 22:35:03 -517.454869 0.0000 BFGS: 193 22:35:03 -517.454863 0.0000 BFGS: 194 22:35:03 -517.454860 0.0000 BFGS: 195 22:35:04 -517.454864 0.0000 BFGS: 196 22:35:04 -517.454869 0.0000 BFGS: 197 22:35:04 -517.454863 0.0000 BFGS: 198 22:35:04 -517.454860 0.0000 BFGS: 199 22:35:05 -517.454864 0.0000 BFGS: 200 22:35:05 -517.454869 0.0000 BFGS: 201 22:35:05 -517.454863 0.0000 BFGS: 202 22:35:06 -517.454860 0.0000 BFGS: 203 22:35:07 -517.454864 0.0000 BFGS: 204 22:35:07 -517.454869 0.0000 BFGS: 205 22:35:08 -517.454863 0.0000 BFGS: 206 22:35:08 -517.454860 0.0000 BFGS: 207 22:35:08 -517.454864 0.0000 BFGS: 208 22:35:09 -517.454869 0.0000 BFGS: 209 22:35:09 -517.454863 0.0000 BFGS: 210 22:35:09 -517.454860 0.0000 BFGS: 211 22:35:10 -517.454864 0.0000 BFGS: 212 22:35:10 -517.454869 0.0000 BFGS: 213 22:35:11 -517.454863 0.0000 BFGS: 214 22:35:11 -517.454860 0.0000 BFGS: 215 22:35:11 -517.454864 0.0000 BFGS: 216 22:35:12 -517.454869 0.0000 BFGS: 217 22:35:12 -517.454863 0.0000 BFGS: 218 22:35:12 -517.454860 0.0000 BFGS: 219 22:35:12 -517.454864 0.0000 BFGS: 220 22:35:13 -517.454869 0.0000 BFGS: 221 22:35:14 -517.454863 0.0000 BFGS: 222 22:35:14 -517.454860 0.0000 BFGS: 223 22:35:14 -517.454864 0.0000 BFGS: 224 22:35:15 -517.454869 0.0000 BFGS: 225 22:35:15 -517.454863 0.0000 BFGS: 226 22:35:16 -517.454860 0.0000 BFGS: 227 22:35:16 -517.454864 0.0000 BFGS: 228 22:35:17 -517.454869 0.0000 BFGS: 229 22:35:17 -517.454863 0.0000 BFGS: 230 22:35:17 -517.454860 0.0000 BFGS: 231 22:35:17 -517.454864 0.0000 BFGS: 232 22:35:18 -517.454869 0.0000 BFGS: 233 22:35:18 -517.454863 0.0000 BFGS: 234 22:35:18 -517.454860 0.0000 BFGS: 235 22:35:18 -517.454864 0.0000 BFGS: 236 22:35:18 -517.454869 0.0000 BFGS: 237 22:35:19 -517.454863 0.0000 BFGS: 238 22:35:19 -517.454860 0.0000 BFGS: 239 22:35:19 -517.454864 0.0000 BFGS: 240 22:35:19 -517.454869 0.0000 BFGS: 241 22:35:19 -517.454863 0.0000 BFGS: 242 22:35:20 -517.454860 0.0000 BFGS: 243 22:35:20 -517.454864 0.0000 BFGS: 244 22:35:20 -517.454869 0.0000 BFGS: 245 22:35:20 -517.454863 0.0000 BFGS: 246 22:35:20 -517.454860 0.0000 BFGS: 247 22:35:21 -517.454864 0.0000 BFGS: 248 22:35:21 -517.454869 0.0000 BFGS: 249 22:35:22 -517.454863 0.0000 BFGS: 250 22:35:22 -517.454860 0.0000 BFGS: 251 22:35:22 -517.454864 0.0000 BFGS: 252 22:35:22 -517.454869 0.0000 BFGS: 253 22:35:22 -517.454863 0.0000 BFGS: 254 22:35:22 -517.454860 0.0000 BFGS: 255 22:35:23 -517.454864 0.0000 BFGS: 256 22:35:23 -517.454869 0.0000 BFGS: 257 22:35:23 -517.454863 0.0000 BFGS: 258 22:35:23 -517.454860 0.0000 BFGS: 259 22:35:23 -517.454864 0.0000 BFGS: 260 22:35:23 -517.454869 0.0000 BFGS: 261 22:35:24 -517.454863 0.0000 BFGS: 262 22:35:24 -517.454860 0.0000 BFGS: 263 22:35:24 -517.454864 0.0000 BFGS: 264 22:35:24 -517.454869 0.0000 BFGS: 265 22:35:25 -517.454863 0.0000 BFGS: 266 22:35:25 -517.454860 0.0000 BFGS: 267 22:35:26 -517.454864 0.0000 BFGS: 268 22:35:26 -517.454869 0.0000 BFGS: 269 22:35:27 -517.454863 0.0000 BFGS: 270 22:35:27 -517.454860 0.0000 BFGS: 271 22:35:28 -517.454864 0.0000 BFGS: 272 22:35:28 -517.454869 0.0000 BFGS: 273 22:35:28 -517.454863 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0.0000 BFGS: 9987 23:23:54 -517.454864 0.0000 BFGS: 9988 23:23:55 -517.454869 0.0000 BFGS: 9989 23:23:55 -517.454863 0.0000 BFGS: 9990 23:23:57 -517.454860 0.0000 BFGS: 9991 23:23:58 -517.454864 0.0000 BFGS: 9992 23:23:58 -517.454869 0.0000 BFGS: 9993 23:23:59 -517.454863 0.0000 BFGS: 9994 23:24:00 -517.454860 0.0000 BFGS: 9995 23:24:00 -517.454864 0.0000 BFGS: 9996 23:24:01 -517.454869 0.0000 BFGS: 9997 23:24:01 -517.454863 0.0000 BFGS: 9998 23:24:02 -517.454860 0.0000 BFGS: 9999 23:24:03 -517.454864 0.0000 BFGS: 10000 23:24:04 -517.454869 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.9951503961217544e-07 eV/Angstrom Maximum stress component: 9.60183831360273e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.50000000e-01 5.00000000e-01 4.31299812e-32] [7.50000000e-01 5.00000000e-01 4.47620440e-32] [3.82627504e-32 2.50000000e-01 5.00000000e-01] [3.87759531e-32 7.50000000e-01 5.00000000e-01] [5.00000000e-01 4.83036204e-32 2.50000000e-01] [5.00000000e-01 2.94641748e-32 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.49542411e-32] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 4.14543966e-32 5.00000000e-01] [7.50000000e-01 4.67749216e-32 5.00000000e-01] [2.18290640e-32 5.00000000e-01 2.50000000e-01] [2.61917959e-32 5.00000000e-01 7.50000000e-01] [3.43931246e-01 3.43931246e-01 3.43931246e-01] [6.56068754e-01 6.56068754e-01 3.43931246e-01] [6.56068754e-01 3.43931246e-01 6.56068754e-01] [3.43931246e-01 6.56068754e-01 6.56068754e-01] [8.43931246e-01 8.43931246e-01 8.43931246e-01] [1.56068754e-01 1.56068754e-01 8.43931246e-01] [1.56068754e-01 8.43931246e-01 1.56068754e-01] [8.43931246e-01 1.56068754e-01 1.56068754e-01] [1.00168419e-32 1.00138326e-32 1.00133473e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.40935802e-01 1.40935802e-01 5.74932900e-01] [8.59064198e-01 8.59064198e-01 5.74932900e-01] [8.59064198e-01 1.40935802e-01 4.25067100e-01] [1.40935802e-01 8.59064198e-01 4.25067100e-01] [5.74932900e-01 1.40935802e-01 1.40935802e-01] [5.74932900e-01 8.59064198e-01 8.59064198e-01] [4.25067100e-01 8.59064198e-01 1.40935802e-01] [4.25067100e-01 1.40935802e-01 8.59064198e-01] [1.40935802e-01 5.74932900e-01 1.40935802e-01] [8.59064198e-01 5.74932900e-01 8.59064198e-01] [1.40935802e-01 4.25067100e-01 8.59064198e-01] [8.59064198e-01 4.25067100e-01 1.40935802e-01] [6.40935802e-01 6.40935802e-01 7.49329000e-02] [3.59064198e-01 3.59064198e-01 7.49329000e-02] [3.59064198e-01 6.40935802e-01 9.25067100e-01] [6.40935802e-01 3.59064198e-01 9.25067100e-01] [7.49329000e-02 6.40935802e-01 6.40935802e-01] [7.49329000e-02 3.59064198e-01 3.59064198e-01] [9.25067100e-01 3.59064198e-01 6.40935802e-01] [9.25067100e-01 6.40935802e-01 3.59064198e-01] [6.40935802e-01 7.49329000e-02 6.40935802e-01] [3.59064198e-01 7.49329000e-02 3.59064198e-01] [6.40935802e-01 9.25067100e-01 3.59064198e-01] [3.59064198e-01 9.25067100e-01 6.40935802e-01]] cellpar = Cell([[8.850440101701045, 4.793723342666549e-31, -3.423419463083076e-31], [-9.413455894036097e-31, 8.850440101701045, 1.6452887145418628e-18], [5.273052526352406e-32, 1.6452887145417228e-18, 8.850440101701045]]) forces = [[-1.04261042e-27 -1.48944345e-28 -2.76886175e-47] [-8.37811943e-28 -1.48944345e-28 -2.76886175e-47] [ 1.38719654e-58 -1.31257204e-27 -1.48944345e-28] [-7.21761142e-59 6.70249554e-28 -1.48944345e-28] [-1.48944345e-28 4.15329262e-46 2.23416518e-27] [-1.48944345e-28 -2.68233482e-46 -1.44289835e-27] [ 1.73971666e-58 -1.65235133e-27 -2.97888691e-28] [-1.35543857e-58 1.26602694e-27 -1.48944345e-28] [ 9.68138245e-28 -2.97888691e-28 -5.53772350e-47] [-3.86324396e-28 -2.09247478e-59 1.49433298e-59] [-2.97888691e-28 2.07664631e-46 1.11708259e-27] [-1.50858634e-59 -4.70706497e-46 -2.53205387e-27] [-1.99515040e-07 -1.99515040e-07 -1.99515040e-07] [ 1.99515040e-07 1.99515040e-07 -1.99515040e-07] [ 1.99515040e-07 -1.99515040e-07 1.99515040e-07] [-1.99515040e-07 1.99515040e-07 1.99515040e-07] [-1.99515040e-07 -1.99515040e-07 -1.99515040e-07] [ 1.99515040e-07 1.99515040e-07 -1.99515040e-07] [ 1.99515040e-07 -1.99515040e-07 1.99515040e-07] [-1.99515040e-07 1.99515040e-07 1.99515040e-07] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.83591714e-08 8.83591714e-08 7.59794855e-08] [-8.83591714e-08 -8.83591714e-08 7.59794855e-08] [-8.83591714e-08 8.83591714e-08 -7.59794855e-08] [ 8.83591714e-08 -8.83591714e-08 -7.59794855e-08] [ 7.59794855e-08 8.83591714e-08 8.83591714e-08] [ 7.59794855e-08 -8.83591714e-08 -8.83591714e-08] [-7.59794855e-08 -8.83591714e-08 8.83591714e-08] [-7.59794855e-08 8.83591714e-08 -8.83591714e-08] [ 8.83591714e-08 7.59794855e-08 8.83591714e-08] [-8.83591714e-08 7.59794855e-08 -8.83591714e-08] [ 8.83591714e-08 -7.59794855e-08 -8.83591714e-08] [-8.83591714e-08 -7.59794855e-08 8.83591714e-08] [ 8.83591714e-08 8.83591714e-08 7.59794855e-08] [-8.83591714e-08 -8.83591714e-08 7.59794855e-08] [-8.83591714e-08 8.83591714e-08 -7.59794855e-08] [ 8.83591714e-08 -8.83591714e-08 -7.59794855e-08] [ 7.59794855e-08 8.83591714e-08 8.83591714e-08] [ 7.59794855e-08 -8.83591714e-08 -8.83591714e-08] [-7.59794855e-08 -8.83591714e-08 8.83591714e-08] [-7.59794855e-08 8.83591714e-08 -8.83591714e-08] [ 8.83591714e-08 7.59794855e-08 8.83591714e-08] [-8.83591714e-08 7.59794855e-08 -8.83591714e-08] [ 8.83591714e-08 -7.59794855e-08 -8.83591714e-08] [-8.83591714e-08 -7.59794855e-08 8.83591714e-08]] stress = [ 9.60183831e-09 9.60183831e-09 9.60183831e-09 3.11092082e-24 -1.49572824e-56 -4.39076626e-56] energy per atom = -11.24901888434983 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1