element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_65_ehnopq2r_gopr Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.9729', '0.75999979', '0.40039741', '0.7313336', '0.82631928', '0.78368714', '0.2456277', '0.78028656', '0.17541145', '0.85088729', '0.29483481', '0.18054065', '0.40976881', '0.8271807', '0.70205104', '0.90283408', '0.77766497', '0.3984943', '0.40905487', '0.25170356', '0.86964889', '0.73249458', '0.17602802', '0.91769339', '0.80116456', '0.29383603'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.82631928 0. 0.5 ] [0. 0.78368714 0.2456277 ] [0.78028656 0. 0.17541145] [0.68054065 0.90976881 0. ] [0.40283408 0.27766497 0.5 ] [0.8984943 0.90905487 0.25170356] [0.36964889 0.23249458 0.17602802] [0.7313336 0. 0. ] [0.85088729 0. 0.29483481] [0.3271807 0.20205104 0. ] [0.41769339 0.30116456 0.29383603]] spacegroup = 65 cell = [[18.9729, 0, 0], [0, 14.4194, 0], [0, 0, 7.5967]] ========================================= Step Time Energy fmax BFGS: 0 00:55:42 -708.922818 1.5523 BFGS: 1 00:55:42 -709.837655 1.0504 BFGS: 2 00:55:42 -707.587808 10.9763 BFGS: 3 00:55:42 -710.865052 2.7878 BFGS: 4 00:55:43 -710.893616 1.7926 BFGS: 5 00:55:43 -710.865699 1.1486 BFGS: 6 00:55:44 -711.140791 1.2631 BFGS: 7 00:55:44 -709.890002 8.5580 BFGS: 8 00:55:44 -711.270501 1.1050 BFGS: 9 00:55:45 -711.355768 0.9441 BFGS: 10 00:55:45 -710.945896 9.0117 BFGS: 11 00:55:46 -711.532700 0.8048 BFGS: 12 00:55:47 -711.612892 0.5533 BFGS: 13 00:55:47 -711.737678 1.4777 BFGS: 14 00:55:48 -711.786964 0.6914 BFGS: 15 00:55:49 -711.874433 0.3932 BFGS: 16 00:55:50 -711.928706 0.7827 BFGS: 17 00:55:51 -711.954188 0.5114 BFGS: 18 00:55:51 -711.976908 0.3006 BFGS: 19 00:55:52 -711.992148 0.3409 BFGS: 20 00:55:53 -712.023124 0.4402 BFGS: 21 00:55:54 -712.057918 0.5065 BFGS: 22 00:55:54 -712.095577 0.4977 BFGS: 23 00:55:55 -712.134001 0.4617 BFGS: 24 00:55:55 -712.172039 0.4050 BFGS: 25 00:55:56 -712.208893 0.3830 BFGS: 26 00:55:56 -712.244288 0.3755 BFGS: 27 00:55:57 -712.278456 0.3671 BFGS: 28 00:55:57 -712.312360 0.3616 BFGS: 29 00:55:58 -712.346095 0.3540 BFGS: 30 00:55:58 -712.378643 0.3560 BFGS: 31 00:55:59 -712.411011 0.3467 BFGS: 32 00:55:59 -712.441498 0.3374 BFGS: 33 00:56:00 -712.471300 0.3278 BFGS: 34 00:56:00 -712.500914 0.3182 BFGS: 35 00:56:01 -712.530746 0.3018 BFGS: 36 00:56:01 -712.557957 0.2949 BFGS: 37 00:56:02 -712.585948 0.2862 BFGS: 38 00:56:02 -712.614845 0.2769 BFGS: 39 00:56:03 -712.644419 0.2672 BFGS: 40 00:56:03 -712.674587 0.2569 BFGS: 41 00:56:04 -712.705141 0.2606 BFGS: 42 00:56:04 -712.736024 0.2689 BFGS: 43 00:56:04 -712.767056 0.2695 BFGS: 44 00:56:05 -712.798175 0.2708 BFGS: 45 00:56:05 -712.828255 0.2650 BFGS: 46 00:56:05 -712.859089 0.2676 BFGS: 47 00:56:06 -712.890257 0.2598 BFGS: 48 00:56:06 -712.921948 0.2523 BFGS: 49 00:56:07 -712.953228 0.2382 BFGS: 50 00:56:07 -712.982443 0.2266 BFGS: 51 00:56:08 -713.011711 0.2125 BFGS: 52 00:56:08 -713.038927 0.1984 BFGS: 53 00:56:08 -713.065748 0.1819 BFGS: 54 00:56:09 -713.091219 0.1647 BFGS: 55 00:56:09 -713.115634 0.1448 BFGS: 56 00:56:10 -713.138246 0.1244 BFGS: 57 00:56:11 -713.159468 0.1012 BFGS: 58 00:56:11 -713.178307 0.0925 BFGS: 59 00:56:12 -713.195921 0.1547 BFGS: 60 00:56:12 -713.207638 0.2526 BFGS: 61 00:56:12 -713.208844 0.1064 BFGS: 62 00:56:13 -713.206926 0.0847 BFGS: 63 00:56:13 -713.199813 0.0560 BFGS: 64 00:56:14 -713.199709 0.0501 BFGS: 65 00:56:14 -713.204822 0.0436 BFGS: 66 00:56:15 -713.213948 0.0641 BFGS: 67 00:56:15 -713.222529 0.0389 BFGS: 68 00:56:16 -713.225892 0.0321 BFGS: 69 00:56:17 -713.227345 0.0397 BFGS: 70 00:56:17 -713.228381 0.1019 BFGS: 71 00:56:18 -713.227043 0.0727 BFGS: 72 00:56:18 -713.222873 0.0396 BFGS: 73 00:56:19 -713.220959 0.0672 BFGS: 74 00:56:19 -713.221629 0.1034 BFGS: 75 00:56:19 -713.223286 0.1611 BFGS: 76 00:56:20 -713.228191 0.1149 BFGS: 77 00:56:20 -713.242632 0.1100 BFGS: 78 00:56:21 -713.248870 0.0809 BFGS: 79 00:56:21 -713.249071 0.0433 BFGS: 80 00:56:22 -713.248238 0.0365 BFGS: 81 00:56:22 -713.247079 0.0374 BFGS: 82 00:56:22 -713.246499 0.0407 BFGS: 83 00:56:22 -713.246575 0.0420 BFGS: 84 00:56:23 -713.247495 0.0406 BFGS: 85 00:56:23 -713.248489 0.0372 BFGS: 86 00:56:23 -713.249670 0.0373 BFGS: 87 00:56:23 -713.250683 0.0390 BFGS: 88 00:56:23 -713.251532 0.0474 BFGS: 89 00:56:24 -713.253393 0.0613 BFGS: 90 00:56:24 -713.255377 0.0552 BFGS: 91 00:56:24 -713.257546 0.0598 BFGS: 92 00:56:25 -713.259888 0.0666 BFGS: 93 00:56:25 -713.262250 0.0719 BFGS: 94 00:56:26 -713.264481 0.0731 BFGS: 95 00:56:26 -713.266596 0.0708 BFGS: 96 00:56:26 -713.268544 0.0660 BFGS: 97 00:56:27 -713.270206 0.0594 BFGS: 98 00:56:27 -713.271526 0.0521 BFGS: 99 00:56:28 -713.272454 0.0448 BFGS: 100 00:56:28 -713.272949 0.0354 BFGS: 101 00:56:28 -713.272967 0.0268 BFGS: 102 00:56:29 -713.272442 0.0248 BFGS: 103 00:56:30 -713.271904 0.0282 BFGS: 104 00:56:30 -713.271212 0.0250 BFGS: 105 00:56:31 -713.271076 0.0207 BFGS: 106 00:56:31 -713.271537 0.0180 BFGS: 107 00:56:32 -713.272448 0.0132 BFGS: 108 00:56:32 -713.273559 0.0076 BFGS: 109 00:56:33 -713.274170 0.0080 BFGS: 110 00:56:34 -713.274336 0.0069 BFGS: 111 00:56:34 -713.274136 0.0070 BFGS: 112 00:56:34 -713.273771 0.0053 BFGS: 113 00:56:36 -713.273540 0.0041 BFGS: 114 00:56:36 -713.273535 0.0036 BFGS: 115 00:56:37 -713.273672 0.0020 BFGS: 116 00:56:37 -713.273830 0.0014 BFGS: 117 00:56:38 -713.273898 0.0014 BFGS: 118 00:56:39 -713.273915 0.0014 BFGS: 119 00:56:39 -713.273917 0.0013 BFGS: 120 00:56:40 -713.273921 0.0013 BFGS: 121 00:56:40 -713.273930 0.0013 BFGS: 122 00:56:41 -713.273949 0.0012 BFGS: 123 00:56:41 -713.273978 0.0012 BFGS: 124 00:56:42 -713.274015 0.0020 BFGS: 125 00:56:42 -713.274049 0.0030 BFGS: 126 00:56:43 -713.274061 0.0037 BFGS: 127 00:56:43 -713.274015 0.0035 BFGS: 128 00:56:44 -713.273897 0.0022 BFGS: 129 00:56:44 -713.273757 0.0022 BFGS: 130 00:56:45 -713.273688 0.0021 BFGS: 131 00:56:45 -713.273705 0.0017 BFGS: 132 00:56:46 -713.273753 0.0007 BFGS: 133 00:56:46 -713.273782 0.0002 BFGS: 134 00:56:46 -713.273788 0.0001 BFGS: 135 00:56:46 -713.273786 0.0001 BFGS: 136 00:56:46 -713.273783 0.0000 BFGS: 137 00:56:47 -713.273781 0.0000 BFGS: 138 00:56:47 -713.273781 0.0000 BFGS: 139 00:56:47 -713.273781 0.0000 BFGS: 140 00:56:48 -713.273781 0.0000 BFGS: 141 00:56:49 -713.273781 0.0000 BFGS: 142 00:56:49 -713.273781 0.0000 BFGS: 143 00:56:50 -713.273781 0.0000 BFGS: 144 00:56:50 -713.273781 0.0000 BFGS: 145 00:56:51 -713.273781 0.0000 BFGS: 146 00:56:52 -713.273781 0.0000 BFGS: 147 00:56:52 -713.273781 0.0000 BFGS: 148 00:56:53 -713.273781 0.0000 BFGS: 149 00:56:53 -713.273781 0.0000 BFGS: 150 00:56:54 -713.273781 0.0000 BFGS: 151 00:56:55 -713.273781 0.0000 BFGS: 152 00:56:55 -713.273781 0.0000 BFGS: 153 00:56:56 -713.273781 0.0000 BFGS: 154 00:56:57 -713.273781 0.0000 BFGS: 155 00:56:57 -713.273781 0.0000 BFGS: 156 00:56:58 -713.273781 0.0000 BFGS: 157 00:56:58 -713.273781 0.0000 BFGS: 158 00:56:59 -713.273781 0.0000 BFGS: 159 00:56:59 -713.273781 0.0000 BFGS: 160 00:57:00 -713.273781 0.0000 BFGS: 161 00:57:00 -713.273781 0.0000 BFGS: 162 00:57:01 -713.273781 0.0000 BFGS: 163 00:57:01 -713.273781 0.0000 BFGS: 164 00:57:02 -713.273781 0.0000 BFGS: 165 00:57:02 -713.273781 0.0000 BFGS: 166 00:57:03 -713.273781 0.0000 BFGS: 167 00:57:03 -713.273781 0.0000 BFGS: 168 00:57:04 -713.273781 0.0000 BFGS: 169 00:57:04 -713.273781 0.0000 BFGS: 170 00:57:05 -713.273781 0.0000 BFGS: 171 00:57:05 -713.273781 0.0000 BFGS: 172 00:57:06 -713.273781 0.0000 BFGS: 173 00:57:06 -713.273781 0.0000 BFGS: 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0.0000 BFGS: 227 00:57:31 -713.273781 0.0000 BFGS: 228 00:57:31 -713.273781 0.0000 BFGS: 229 00:57:32 -713.273781 0.0000 BFGS: 230 00:57:32 -713.273781 0.0000 BFGS: 231 00:57:32 -713.273781 0.0000 BFGS: 232 00:57:33 -713.273781 0.0000 BFGS: 233 00:57:33 -713.273781 0.0000 BFGS: 234 00:57:34 -713.273781 0.0000 BFGS: 235 00:57:34 -713.273788 0.0002 BFGS: 236 00:57:35 -713.273781 0.0002 BFGS: 237 00:57:35 -713.273783 0.0002 BFGS: 238 00:57:36 -713.273782 0.0001 BFGS: 239 00:57:37 -713.273782 0.0000 BFGS: 240 00:57:37 -713.273782 0.0000 BFGS: 241 00:57:38 -713.273781 0.0000 BFGS: 242 00:57:39 -713.273781 0.0000 BFGS: 243 00:57:39 -713.273781 0.0000 BFGS: 244 00:57:40 -713.273781 0.0000 BFGS: 245 00:57:40 -713.273782 0.0000 BFGS: 246 00:57:41 -713.273782 0.0000 BFGS: 247 00:57:41 -713.273782 0.0000 BFGS: 248 00:57:42 -713.273782 0.0000 BFGS: 249 00:57:43 -713.273782 0.0000 BFGS: 250 00:57:43 -713.273782 0.0000 BFGS: 251 00:57:44 -713.273782 0.0000 BFGS: 252 00:57:44 -713.273781 0.0000 BFGS: 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0.0001 BFGS: 9763 01:34:38 -713.273780 0.0001 BFGS: 9764 01:34:38 -713.273780 0.0001 BFGS: 9765 01:34:38 -713.273780 0.0001 BFGS: 9766 01:34:38 -713.273780 0.0001 BFGS: 9767 01:34:38 -713.273780 0.0001 BFGS: 9768 01:34:38 -713.273780 0.0001 BFGS: 9769 01:34:39 -713.273780 0.0001 BFGS: 9770 01:34:39 -713.273780 0.0001 BFGS: 9771 01:34:39 -713.273780 0.0001 BFGS: 9772 01:34:39 -713.273780 0.0001 BFGS: 9773 01:34:39 -713.273780 0.0001 BFGS: 9774 01:34:39 -713.273780 0.0001 BFGS: 9775 01:34:39 -713.273780 0.0001 BFGS: 9776 01:34:39 -713.273780 0.0001 BFGS: 9777 01:34:39 -713.273780 0.0001 BFGS: 9778 01:34:40 -713.273780 0.0001 BFGS: 9779 01:34:40 -713.273780 0.0001 BFGS: 9780 01:34:40 -713.273780 0.0001 BFGS: 9781 01:34:40 -713.273780 0.0001 BFGS: 9782 01:34:40 -713.273780 0.0001 BFGS: 9783 01:34:40 -713.273780 0.0001 BFGS: 9784 01:34:40 -713.273780 0.0001 BFGS: 9785 01:34:40 -713.273780 0.0001 BFGS: 9786 01:34:41 -713.273780 0.0001 BFGS: 9787 01:34:41 -713.273780 0.0001 BFGS: 9788 01:34:41 -713.273780 0.0001 BFGS: 9789 01:34:41 -713.273780 0.0001 BFGS: 9790 01:34:41 -713.273780 0.0001 BFGS: 9791 01:34:41 -713.273780 0.0001 BFGS: 9792 01:34:41 -713.273780 0.0001 BFGS: 9793 01:34:41 -713.273780 0.0001 BFGS: 9794 01:34:42 -713.273780 0.0001 BFGS: 9795 01:34:42 -713.273780 0.0001 BFGS: 9796 01:34:42 -713.273780 0.0001 BFGS: 9797 01:34:42 -713.273780 0.0001 BFGS: 9798 01:34:42 -713.273780 0.0001 BFGS: 9799 01:34:42 -713.273780 0.0001 BFGS: 9800 01:34:43 -713.273780 0.0001 BFGS: 9801 01:34:43 -713.273780 0.0000 BFGS: 9802 01:34:43 -713.273780 0.0001 BFGS: 9803 01:34:43 -713.273780 0.0001 BFGS: 9804 01:34:43 -713.273780 0.0001 BFGS: 9805 01:34:43 -713.273780 0.0001 BFGS: 9806 01:34:44 -713.273780 0.0001 BFGS: 9807 01:34:44 -713.273780 0.0001 BFGS: 9808 01:34:44 -713.273780 0.0001 BFGS: 9809 01:34:44 -713.273780 0.0001 BFGS: 9810 01:34:44 -713.273780 0.0001 BFGS: 9811 01:34:45 -713.273780 0.0001 BFGS: 9812 01:34:45 -713.273780 0.0001 BFGS: 9813 01:34:45 -713.273780 0.0001 BFGS: 9814 01:34:45 -713.273780 0.0001 BFGS: 9815 01:34:45 -713.273780 0.0001 BFGS: 9816 01:34:45 -713.273780 0.0001 BFGS: 9817 01:34:45 -713.273780 0.0001 BFGS: 9818 01:34:45 -713.273780 0.0001 BFGS: 9819 01:34:45 -713.273780 0.0001 BFGS: 9820 01:34:45 -713.273780 0.0001 BFGS: 9821 01:34:46 -713.273780 0.0001 BFGS: 9822 01:34:46 -713.273780 0.0001 BFGS: 9823 01:34:46 -713.273780 0.0001 BFGS: 9824 01:34:46 -713.273780 0.0001 BFGS: 9825 01:34:46 -713.273780 0.0001 BFGS: 9826 01:34:46 -713.273780 0.0001 BFGS: 9827 01:34:46 -713.273780 0.0001 BFGS: 9828 01:34:47 -713.273780 0.0001 BFGS: 9829 01:34:47 -713.273780 0.0001 BFGS: 9830 01:34:47 -713.273780 0.0000 BFGS: 9831 01:34:47 -713.273780 0.0001 BFGS: 9832 01:34:47 -713.273780 0.0001 BFGS: 9833 01:34:47 -713.273780 0.0001 BFGS: 9834 01:34:47 -713.273780 0.0001 BFGS: 9835 01:34:47 -713.273780 0.0001 BFGS: 9836 01:34:47 -713.273780 0.0001 BFGS: 9837 01:34:47 -713.273780 0.0001 BFGS: 9838 01:34:47 -713.273780 0.0001 BFGS: 9839 01:34:47 -713.273780 0.0001 BFGS: 9840 01:34:48 -713.273780 0.0001 BFGS: 9841 01:34:48 -713.273780 0.0001 BFGS: 9842 01:34:48 -713.273780 0.0001 BFGS: 9843 01:34:48 -713.273780 0.0001 BFGS: 9844 01:34:48 -713.273780 0.0001 BFGS: 9845 01:34:48 -713.273780 0.0001 BFGS: 9846 01:34:48 -713.273780 0.0001 BFGS: 9847 01:34:48 -713.273780 0.0001 BFGS: 9848 01:34:48 -713.273780 0.0001 BFGS: 9849 01:34:48 -713.273780 0.0001 BFGS: 9850 01:34:48 -713.273780 0.0001 BFGS: 9851 01:34:48 -713.273780 0.0001 BFGS: 9852 01:34:48 -713.273780 0.0001 BFGS: 9853 01:34:48 -713.273780 0.0001 BFGS: 9854 01:34:48 -713.273780 0.0001 BFGS: 9855 01:34:49 -713.273780 0.0001 BFGS: 9856 01:34:49 -713.273780 0.0001 BFGS: 9857 01:34:49 -713.273780 0.0001 BFGS: 9858 01:34:49 -713.273780 0.0001 BFGS: 9859 01:34:49 -713.273780 0.0001 BFGS: 9860 01:34:49 -713.273780 0.0001 BFGS: 9861 01:34:49 -713.273780 0.0001 BFGS: 9862 01:34:49 -713.273780 0.0001 BFGS: 9863 01:34:49 -713.273780 0.0001 BFGS: 9864 01:34:49 -713.273780 0.0000 BFGS: 9865 01:34:49 -713.273780 0.0001 BFGS: 9866 01:34:49 -713.273780 0.0001 BFGS: 9867 01:34:49 -713.273780 0.0001 BFGS: 9868 01:34:49 -713.273780 0.0001 BFGS: 9869 01:34:50 -713.273780 0.0000 BFGS: 9870 01:34:50 -713.273780 0.0001 BFGS: 9871 01:34:50 -713.273780 0.0001 BFGS: 9872 01:34:50 -713.273780 0.0001 BFGS: 9873 01:34:50 -713.273780 0.0001 BFGS: 9874 01:34:50 -713.273780 0.0001 BFGS: 9875 01:34:50 -713.273780 0.0001 BFGS: 9876 01:34:50 -713.273780 0.0001 BFGS: 9877 01:34:50 -713.273780 0.0001 BFGS: 9878 01:34:50 -713.273780 0.0001 BFGS: 9879 01:34:50 -713.273780 0.0001 BFGS: 9880 01:34:50 -713.273780 0.0001 BFGS: 9881 01:34:50 -713.273780 0.0001 BFGS: 9882 01:34:50 -713.273780 0.0001 BFGS: 9883 01:34:50 -713.273780 0.0001 BFGS: 9884 01:34:50 -713.273780 0.0001 BFGS: 9885 01:34:51 -713.273780 0.0001 BFGS: 9886 01:34:51 -713.273780 0.0001 BFGS: 9887 01:34:51 -713.273780 0.0001 BFGS: 9888 01:34:51 -713.273780 0.0001 BFGS: 9889 01:34:51 -713.273780 0.0001 BFGS: 9890 01:34:51 -713.273780 0.0001 BFGS: 9891 01:34:51 -713.273780 0.0001 BFGS: 9892 01:34:51 -713.273780 0.0001 BFGS: 9893 01:34:51 -713.273780 0.0001 BFGS: 9894 01:34:51 -713.273780 0.0001 BFGS: 9895 01:34:51 -713.273780 0.0001 BFGS: 9896 01:34:51 -713.273780 0.0001 BFGS: 9897 01:34:51 -713.273780 0.0001 BFGS: 9898 01:34:52 -713.273780 0.0001 BFGS: 9899 01:34:52 -713.273780 0.0001 BFGS: 9900 01:34:52 -713.273780 0.0001 BFGS: 9901 01:34:52 -713.273780 0.0001 BFGS: 9902 01:34:52 -713.273780 0.0001 BFGS: 9903 01:34:52 -713.273780 0.0001 BFGS: 9904 01:34:52 -713.273780 0.0001 BFGS: 9905 01:34:52 -713.273780 0.0001 BFGS: 9906 01:34:52 -713.273780 0.0001 BFGS: 9907 01:34:52 -713.273780 0.0001 BFGS: 9908 01:34:52 -713.273780 0.0001 BFGS: 9909 01:34:52 -713.273780 0.0001 BFGS: 9910 01:34:52 -713.273780 0.0001 BFGS: 9911 01:34:52 -713.273780 0.0001 BFGS: 9912 01:34:52 -713.273780 0.0001 BFGS: 9913 01:34:52 -713.273780 0.0001 BFGS: 9914 01:34:53 -713.273780 0.0001 BFGS: 9915 01:34:53 -713.273780 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01:34:54 -713.273780 0.0001 BFGS: 9942 01:34:55 -713.273780 0.0001 BFGS: 9943 01:34:55 -713.273780 0.0001 BFGS: 9944 01:34:55 -713.273780 0.0001 BFGS: 9945 01:34:55 -713.273780 0.0001 BFGS: 9946 01:34:55 -713.273780 0.0001 BFGS: 9947 01:34:55 -713.273780 0.0001 BFGS: 9948 01:34:55 -713.273780 0.0001 BFGS: 9949 01:34:55 -713.273780 0.0001 BFGS: 9950 01:34:55 -713.273780 0.0001 BFGS: 9951 01:34:55 -713.273780 0.0001 BFGS: 9952 01:34:55 -713.273780 0.0001 BFGS: 9953 01:34:55 -713.273780 0.0001 BFGS: 9954 01:34:55 -713.273780 0.0001 BFGS: 9955 01:34:55 -713.273780 0.0001 BFGS: 9956 01:34:55 -713.273780 0.0001 BFGS: 9957 01:34:56 -713.273780 0.0001 BFGS: 9958 01:34:56 -713.273780 0.0001 BFGS: 9959 01:34:56 -713.273780 0.0001 BFGS: 9960 01:34:56 -713.273780 0.0001 BFGS: 9961 01:34:56 -713.273780 0.0001 BFGS: 9962 01:34:56 -713.273780 0.0001 BFGS: 9963 01:34:56 -713.273780 0.0001 BFGS: 9964 01:34:56 -713.273780 0.0001 BFGS: 9965 01:34:56 -713.273780 0.0001 BFGS: 9966 01:34:56 -713.273780 0.0001 BFGS: 9967 01:34:56 -713.273780 0.0001 BFGS: 9968 01:34:56 -713.273780 0.0001 BFGS: 9969 01:34:56 -713.273780 0.0001 BFGS: 9970 01:34:56 -713.273780 0.0001 BFGS: 9971 01:34:56 -713.273780 0.0001 BFGS: 9972 01:34:57 -713.273780 0.0001 BFGS: 9973 01:34:57 -713.273780 0.0001 BFGS: 9974 01:34:57 -713.273780 0.0001 BFGS: 9975 01:34:57 -713.273780 0.0001 BFGS: 9976 01:34:57 -713.273780 0.0001 BFGS: 9977 01:34:57 -713.273780 0.0001 BFGS: 9978 01:34:57 -713.273780 0.0001 BFGS: 9979 01:34:57 -713.273780 0.0001 BFGS: 9980 01:34:57 -713.273780 0.0001 BFGS: 9981 01:34:57 -713.273780 0.0001 BFGS: 9982 01:34:57 -713.273780 0.0001 BFGS: 9983 01:34:57 -713.273780 0.0001 BFGS: 9984 01:34:57 -713.273780 0.0001 BFGS: 9985 01:34:57 -713.273780 0.0001 BFGS: 9986 01:34:58 -713.273780 0.0001 BFGS: 9987 01:34:58 -713.273780 0.0001 BFGS: 9988 01:34:58 -713.273780 0.0001 BFGS: 9989 01:34:58 -713.273780 0.0001 BFGS: 9990 01:34:58 -713.273780 0.0001 BFGS: 9991 01:34:58 -713.273780 0.0001 BFGS: 9992 01:34:58 -713.273780 0.0001 BFGS: 9993 01:34:58 -713.273780 0.0001 BFGS: 9994 01:34:58 -713.273780 0.0001 BFGS: 9995 01:34:58 -713.273780 0.0001 BFGS: 9996 01:34:58 -713.273780 0.0001 BFGS: 9997 01:34:58 -713.273780 0.0001 BFGS: 9998 01:34:59 -713.273780 0.0001 BFGS: 9999 01:34:59 -713.273780 0.0001 BFGS: 10000 01:34:59 -713.273780 0.0001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.704813983804428e-05 eV/Angstrom Maximum stress component: 2.2654323681556435e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 1.56766067e-35] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 1.23993030e-34] [8.25116720e-01 2.34333571e-35 5.00000000e-01] [1.74883280e-01 0.00000000e+00 5.00000000e-01] [3.25116720e-01 5.00000000e-01 5.00000000e-01] [6.74883280e-01 5.00000000e-01 5.00000000e-01] [1.37965396e-35 7.80050069e-01 2.34714584e-01] [0.00000000e+00 2.19949931e-01 2.34714584e-01] [1.51997890e-36 7.80050069e-01 7.65285416e-01] [1.39280932e-35 2.19949931e-01 7.65285416e-01] [5.00000000e-01 2.80050069e-01 2.34714584e-01] [5.00000000e-01 7.19949931e-01 2.34714584e-01] [5.00000000e-01 2.80050069e-01 7.65285416e-01] [5.00000000e-01 7.19949931e-01 7.65285416e-01] [7.86023389e-01 0.00000000e+00 1.67923911e-01] [2.13976611e-01 1.46579664e-36 1.67923911e-01] [2.13976611e-01 0.00000000e+00 8.32076089e-01] [7.86023389e-01 0.00000000e+00 8.32076089e-01] [2.86023389e-01 5.00000000e-01 1.67923911e-01] [7.13976611e-01 5.00000000e-01 1.67923911e-01] [7.13976611e-01 5.00000000e-01 8.32076089e-01] [2.86023389e-01 5.00000000e-01 8.32076089e-01] [6.84662902e-01 9.09073566e-01 2.23411937e-35] [3.15337098e-01 9.09264343e-02 0.00000000e+00] [3.15337098e-01 9.09073566e-01 1.32673776e-35] [6.84662902e-01 9.09264343e-02 1.90589319e-35] [1.84662902e-01 4.09073566e-01 3.19333080e-35] [8.15337098e-01 5.90926434e-01 0.00000000e+00] [8.15337098e-01 4.09073566e-01 0.00000000e+00] [1.84662902e-01 5.90926434e-01 2.74954409e-35] [4.09702977e-01 2.73537920e-01 5.00000000e-01] [5.90297023e-01 7.26462080e-01 5.00000000e-01] [5.90297023e-01 2.73537920e-01 5.00000000e-01] [4.09702977e-01 7.26462080e-01 5.00000000e-01] [9.09702977e-01 7.73537920e-01 5.00000000e-01] [9.02970229e-02 2.26462080e-01 5.00000000e-01] [9.02970229e-02 7.73537920e-01 5.00000000e-01] [9.09702977e-01 2.26462080e-01 5.00000000e-01] [9.00814641e-01 9.07569754e-01 2.69358024e-01] [9.91853586e-02 9.24302461e-02 2.69358024e-01] [9.91853586e-02 9.07569754e-01 7.30641976e-01] [9.00814641e-01 9.24302461e-02 7.30641976e-01] [4.00814641e-01 4.07569754e-01 2.69358024e-01] [5.99185359e-01 5.92430246e-01 2.69358024e-01] [5.99185359e-01 4.07569754e-01 7.30641976e-01] [4.00814641e-01 5.92430246e-01 7.30641976e-01] [9.91853586e-02 9.24302461e-02 7.30641976e-01] [9.00814641e-01 9.07569754e-01 7.30641976e-01] [9.00814641e-01 9.24302461e-02 2.69358024e-01] [9.91853586e-02 9.07569754e-01 2.69358024e-01] [5.99185359e-01 5.92430246e-01 7.30641976e-01] [4.00814641e-01 4.07569754e-01 7.30641976e-01] [4.00814641e-01 5.92430246e-01 2.69358024e-01] [5.99185359e-01 4.07569754e-01 2.69358024e-01] [3.66081516e-01 2.37249494e-01 1.74264734e-01] [6.33918484e-01 7.62750506e-01 1.74264734e-01] [6.33918484e-01 2.37249494e-01 8.25735266e-01] [3.66081516e-01 7.62750506e-01 8.25735266e-01] [8.66081516e-01 7.37249494e-01 1.74264734e-01] [1.33918484e-01 2.62750506e-01 1.74264734e-01] [1.33918484e-01 7.37249494e-01 8.25735266e-01] [8.66081516e-01 2.62750506e-01 8.25735266e-01] [6.33918484e-01 7.62750506e-01 8.25735266e-01] [3.66081516e-01 2.37249494e-01 8.25735266e-01] [3.66081516e-01 7.62750506e-01 1.74264734e-01] [6.33918484e-01 2.37249494e-01 1.74264734e-01] [1.33918484e-01 2.62750506e-01 8.25735266e-01] [8.66081516e-01 7.37249494e-01 8.25735266e-01] [8.66081516e-01 2.62750506e-01 1.74264734e-01] [1.33918484e-01 7.37249494e-01 1.74264734e-01] [7.34929486e-01 1.20833240e-36 0.00000000e+00] [2.65070514e-01 0.00000000e+00 3.72812944e-35] [2.34929486e-01 5.00000000e-01 3.14635946e-35] [7.65070514e-01 5.00000000e-01 0.00000000e+00] [8.52583935e-01 0.00000000e+00 3.00306953e-01] [1.47416065e-01 0.00000000e+00 3.00306953e-01] [1.47416065e-01 6.07815005e-36 6.99693047e-01] [8.52583935e-01 0.00000000e+00 6.99693047e-01] [3.52583935e-01 5.00000000e-01 3.00306953e-01] [6.47416065e-01 5.00000000e-01 3.00306953e-01] [6.47416065e-01 5.00000000e-01 6.99693047e-01] [3.52583935e-01 5.00000000e-01 6.99693047e-01] [3.26599818e-01 2.02529029e-01 3.51299506e-35] [6.73400182e-01 7.97470971e-01 1.98987384e-35] [6.73400182e-01 2.02529029e-01 0.00000000e+00] [3.26599818e-01 7.97470971e-01 0.00000000e+00] [8.26599818e-01 7.02529029e-01 0.00000000e+00] [1.73400182e-01 2.97470971e-01 1.85870598e-35] [1.73400182e-01 7.02529029e-01 2.05301412e-35] [8.26599818e-01 2.97470971e-01 0.00000000e+00] [4.19367112e-01 2.97439631e-01 2.95208748e-01] [5.80632888e-01 7.02560369e-01 2.95208748e-01] [5.80632888e-01 2.97439631e-01 7.04791252e-01] [4.19367112e-01 7.02560369e-01 7.04791252e-01] [9.19367112e-01 7.97439631e-01 2.95208748e-01] [8.06328884e-02 2.02560369e-01 2.95208748e-01] [8.06328884e-02 7.97439631e-01 7.04791252e-01] [9.19367112e-01 2.02560369e-01 7.04791252e-01] [5.80632888e-01 7.02560369e-01 7.04791252e-01] [4.19367112e-01 2.97439631e-01 7.04791252e-01] [4.19367112e-01 7.02560369e-01 2.95208748e-01] [5.80632888e-01 2.97439631e-01 2.95208748e-01] [8.06328884e-02 2.02560369e-01 7.04791252e-01] [9.19367112e-01 7.97439631e-01 7.04791252e-01] [9.19367112e-01 2.02560369e-01 2.95208748e-01] [8.06328884e-02 7.97439631e-01 2.95208748e-01]] cellpar = Cell([[18.596168512480766, -3.7184724838374123e-35, 0.0], [6.189242670589371e-36, 13.973215357212329, 0.0], [0.0, 0.0, 7.533612088967018]]) forces = [[ 3.07647801e-23 -2.31167457e-23 0.00000000e+00] [-7.69119503e-23 4.62334914e-23 0.00000000e+00] [-6.15295602e-23 -2.31167457e-23 0.00000000e+00] [-3.07647801e-23 4.62334914e-23 0.00000000e+00] [-4.87474782e-05 9.74750021e-41 0.00000000e+00] [ 4.87474782e-05 -9.74750021e-41 0.00000000e+00] [-4.87474782e-05 9.74750021e-41 0.00000000e+00] [ 4.87474782e-05 -9.74750021e-41 0.00000000e+00] [-1.67295965e-43 -3.77697672e-07 -3.23591672e-06] [ 1.67295965e-43 3.77697672e-07 -3.23591672e-06] [-1.67295965e-43 -3.77697672e-07 3.23591672e-06] [ 1.67295965e-43 3.77697672e-07 3.23591672e-06] [-1.67295965e-43 -3.77697672e-07 -3.23591672e-06] [ 1.67295965e-43 3.77697672e-07 -3.23591672e-06] [-1.67295965e-43 -3.77697672e-07 3.23591672e-06] [ 1.67295965e-43 3.77697672e-07 3.23591672e-06] [-1.01407524e-05 2.02773537e-41 1.26281512e-05] [ 1.01407524e-05 -2.02773537e-41 1.26281512e-05] [ 1.01407524e-05 -2.02773537e-41 -1.26281512e-05] [-1.01407524e-05 2.02773537e-41 -1.26281512e-05] [-1.01407524e-05 2.02773537e-41 1.26281512e-05] [ 1.01407524e-05 -2.02773537e-41 1.26281512e-05] [ 1.01407524e-05 -2.02773537e-41 -1.26281512e-05] [-1.01407524e-05 2.02773537e-41 -1.26281512e-05] [-3.09139009e-06 -3.83146351e-05 0.00000000e+00] [ 3.09139009e-06 3.83146351e-05 0.00000000e+00] [ 3.09139009e-06 -3.83146351e-05 0.00000000e+00] [-3.09139009e-06 3.83146351e-05 0.00000000e+00] [-3.09139009e-06 -3.83146351e-05 0.00000000e+00] [ 3.09139009e-06 3.83146351e-05 0.00000000e+00] [ 3.09139009e-06 -3.83146351e-05 0.00000000e+00] [-3.09139009e-06 3.83146351e-05 0.00000000e+00] [ 1.13493113e-05 1.00261195e-05 0.00000000e+00] [-1.13493113e-05 -1.00261195e-05 0.00000000e+00] [-1.13493113e-05 1.00261195e-05 0.00000000e+00] [ 1.13493113e-05 -1.00261195e-05 0.00000000e+00] [ 1.13493113e-05 1.00261195e-05 0.00000000e+00] [-1.13493113e-05 -1.00261195e-05 0.00000000e+00] [-1.13493113e-05 1.00261195e-05 0.00000000e+00] [ 1.13493113e-05 -1.00261195e-05 0.00000000e+00] [ 1.24778768e-05 -2.72189427e-05 -4.11914379e-06] [-1.24778768e-05 2.72189427e-05 -4.11914379e-06] [-1.24778768e-05 -2.72189427e-05 4.11914379e-06] [ 1.24778768e-05 2.72189427e-05 4.11914379e-06] [ 1.24778768e-05 -2.72189427e-05 -4.11914379e-06] [-1.24778768e-05 2.72189427e-05 -4.11914379e-06] [-1.24778768e-05 -2.72189427e-05 4.11914379e-06] [ 1.24778768e-05 2.72189427e-05 4.11914379e-06] [-1.24778768e-05 2.72189427e-05 4.11914379e-06] [ 1.24778768e-05 -2.72189427e-05 4.11914379e-06] [ 1.24778768e-05 2.72189427e-05 -4.11914379e-06] [-1.24778768e-05 -2.72189427e-05 -4.11914379e-06] [-1.24778768e-05 2.72189427e-05 4.11914379e-06] [ 1.24778768e-05 -2.72189427e-05 4.11914379e-06] [ 1.24778768e-05 2.72189427e-05 -4.11914379e-06] [-1.24778768e-05 -2.72189427e-05 -4.11914379e-06] [ 9.50659161e-08 4.45786810e-06 -1.83418165e-05] [-9.50659161e-08 -4.45786810e-06 -1.83418165e-05] [-9.50659161e-08 4.45786810e-06 1.83418165e-05] [ 9.50659161e-08 -4.45786810e-06 1.83418165e-05] [ 9.50659161e-08 4.45786810e-06 -1.83418165e-05] [-9.50659161e-08 -4.45786810e-06 -1.83418165e-05] [-9.50659161e-08 4.45786810e-06 1.83418165e-05] [ 9.50659161e-08 -4.45786810e-06 1.83418165e-05] [-9.50659161e-08 -4.45786810e-06 1.83418165e-05] [ 9.50659161e-08 4.45786810e-06 1.83418165e-05] [ 9.50659161e-08 -4.45786810e-06 -1.83418165e-05] [-9.50659161e-08 4.45786810e-06 -1.83418165e-05] [-9.50659161e-08 -4.45786810e-06 1.83418165e-05] [ 9.50659161e-08 4.45786810e-06 1.83418165e-05] [ 9.50659161e-08 -4.45786810e-06 -1.83418165e-05] [-9.50659161e-08 4.45786810e-06 -1.83418165e-05] [-5.70481398e-05 1.14072927e-40 0.00000000e+00] [ 5.70481398e-05 -1.14072927e-40 0.00000000e+00] [-5.70481398e-05 1.14072927e-40 0.00000000e+00] [ 5.70481398e-05 -1.14072927e-40 0.00000000e+00] [ 4.89530901e-05 2.31167457e-23 -9.22586312e-06] [-4.89530901e-05 -2.31167457e-23 -9.22586312e-06] [-4.89530901e-05 -2.31167457e-23 9.22586312e-06] [ 4.89530901e-05 2.31167457e-23 9.22586312e-06] [ 4.89530901e-05 -9.78861416e-41 -9.22586312e-06] [-4.89530901e-05 9.78861416e-41 -9.22586312e-06] [-4.89530901e-05 9.78861416e-41 9.22586312e-06] [ 4.89530901e-05 4.62334914e-23 9.22586312e-06] [ 1.12750794e-05 -6.08675345e-06 0.00000000e+00] [-1.12750794e-05 6.08675345e-06 0.00000000e+00] [-1.12750794e-05 -6.08675345e-06 0.00000000e+00] [ 1.12750794e-05 6.08675345e-06 0.00000000e+00] [ 1.12750794e-05 -6.08675345e-06 0.00000000e+00] [-1.12750794e-05 6.08675345e-06 0.00000000e+00] [-1.12750794e-05 -6.08675345e-06 0.00000000e+00] [ 1.12750794e-05 6.08675345e-06 0.00000000e+00] [-2.95861465e-05 -6.14103283e-06 1.06852125e-05] [ 2.95861465e-05 6.14103283e-06 1.06852125e-05] [ 2.95861465e-05 -6.14103283e-06 -1.06852125e-05] [-2.95861465e-05 6.14103283e-06 -1.06852125e-05] [-2.95861465e-05 -6.14103283e-06 1.06852125e-05] [ 2.95861465e-05 6.14103283e-06 1.06852125e-05] [ 2.95861465e-05 -6.14103283e-06 -1.06852125e-05] [-2.95861465e-05 6.14103283e-06 -1.06852125e-05] [ 2.95861465e-05 6.14103283e-06 -1.06852125e-05] [-2.95861465e-05 -6.14103283e-06 -1.06852125e-05] [-2.95861465e-05 6.14103283e-06 1.06852125e-05] [ 2.95861465e-05 -6.14103283e-06 1.06852125e-05] [ 2.95861465e-05 6.14103283e-06 -1.06852125e-05] [-2.95861465e-05 -6.14103283e-06 -1.06852125e-05] [-2.95861465e-05 6.14103283e-06 1.06852125e-05] [ 2.95861465e-05 -6.14103283e-06 1.06852125e-05]] stress = [-1.90895651e-07 2.26543237e-07 -2.69500933e-08 0.00000000e+00 0.00000000e+00 -3.97915205e-28] energy per atom = -6.50837375205236 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0