element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC72_36_2a5b_2a2b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['14.0669', '1.2555645', '0.36251768', '0.65380127', '0.076896279', '0.69604197', '0.5771532', '0.72626998', '0.27567464', '0.62365751', '0.77482174', '0.72757319', '0.98080995', '0.54113515', '0.77204815', '0.12088756', '0.68234935', '0.59305535', '0.071862971', '0.72132696', '0.72895015', '0.25693278', '0.87809698', '0.59318281', '0.27843408', '0.22910884', '0.70459424', '0.048861868', '0.7462678', '0.29456277', '0.71077861', '0.66944199'] Parameter values for parameter set 1: ['14.1557', '1.2501819', '0.36594446', '0.66018274', '0.38902952', '0.68950304', '0.88944865', '0.72727407', '0.17510359', '0.62259511', '0.67482077', '0.72861335', '0.98472657', '0.50349747', '0.76846371', '0.12257334', '0.6647878', '0.592348', '0.069434709', '0.70638341', '0.24578123', '0.76372163', '0.49500808', '0.59221949', '0.28071631', '0.20777804', '0.70402684', '0.048424607', '0.71906753', '0.29379793', '0.71065653', '0.7142764'] 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', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.65380127 0.07689628] [0. 0.69604197 0.5771532 ] [0.72757319 0.98080995 0.54113515] [0.77204815 0.12088756 0.68234935] [0.59305535 0.07186297 0.72132696] [0.72895015 0.25693278 0.87809698] [0.59318281 0.27843408 0.22910884] [0. 0.72626998 0.27567464] [0. 0.62365751 0.77482174] [0.70459424 0.04886187 0.7462678 ] [0.29456277 0.71077861 0.66944199]] spacegroup = 36 cell = [[14.0669, 0, 0], [0, 17.6619, 0], [0, 0, 5.0995]] ========================================= Step Time Energy fmax BFGS: 0 15:07:01 -473.224568 1.7111 BFGS: 1 15:07:02 -473.940848 0.8143 BFGS: 2 15:07:02 -470.464682 29.2343 BFGS: 3 15:07:03 -474.828466 0.8238 BFGS: 4 15:07:04 -474.947411 2.6837 BFGS: 5 15:07:04 -474.891232 1.4775 BFGS: 6 15:07:04 -475.156912 1.1062 BFGS: 7 15:07:04 -475.199614 0.3746 BFGS: 8 15:07:04 -475.241148 1.0114 BFGS: 9 15:07:05 -475.306270 0.6709 BFGS: 10 15:07:05 -475.339669 0.3088 BFGS: 11 15:07:06 -475.370296 0.3292 BFGS: 12 15:07:06 -475.411572 0.3843 BFGS: 13 15:07:06 -475.449070 0.5542 BFGS: 14 15:07:06 -475.485915 0.5184 BFGS: 15 15:07:07 -475.522974 0.3535 BFGS: 16 15:07:08 -475.561003 0.3072 BFGS: 17 15:07:08 -475.597523 0.3802 BFGS: 18 15:07:09 -475.634733 0.5719 BFGS: 19 15:07:09 -475.672383 0.6514 BFGS: 20 15:07:09 -475.710358 0.6522 BFGS: 21 15:07:10 -475.747883 0.6197 BFGS: 22 15:07:10 -475.785872 0.5655 BFGS: 23 15:07:11 -475.825082 0.5015 BFGS: 24 15:07:11 -475.862301 0.4969 BFGS: 25 15:07:11 -475.897800 0.4188 BFGS: 26 15:07:12 -475.932513 0.3961 BFGS: 27 15:07:13 -475.966473 0.3058 BFGS: 28 15:07:13 -475.999398 0.2760 BFGS: 29 15:07:13 -476.031590 0.2683 BFGS: 30 15:07:14 -476.062866 0.2558 BFGS: 31 15:07:14 -476.092962 0.2374 BFGS: 32 15:07:14 -476.121285 0.2148 BFGS: 33 15:07:15 -476.148859 0.2295 BFGS: 34 15:07:15 -476.174314 0.2222 BFGS: 35 15:07:16 -476.198849 0.2634 BFGS: 36 15:07:16 -476.222496 0.2431 BFGS: 37 15:07:16 -476.246983 0.2909 BFGS: 38 15:07:17 -476.267577 0.2374 BFGS: 39 15:07:17 -476.287550 0.2672 BFGS: 40 15:07:18 -476.306434 0.2227 BFGS: 41 15:07:18 -476.320056 0.1874 BFGS: 42 15:07:19 -476.336200 0.7006 BFGS: 43 15:07:19 -476.352331 0.3008 BFGS: 44 15:07:19 -476.375045 0.4662 BFGS: 45 15:07:20 -476.395450 0.2714 BFGS: 46 15:07:20 -476.408168 0.1729 BFGS: 47 15:07:20 -476.418002 0.1122 BFGS: 48 15:07:21 -476.425656 0.1053 BFGS: 49 15:07:21 -476.433605 0.1007 BFGS: 50 15:07:22 -476.441125 0.1374 BFGS: 51 15:07:22 -476.448418 0.1906 BFGS: 52 15:07:22 -476.455824 0.2202 BFGS: 53 15:07:23 -476.464982 0.2522 BFGS: 54 15:07:23 -476.472568 0.2938 BFGS: 55 15:07:24 -476.482753 0.2238 BFGS: 56 15:07:24 -476.495570 0.1954 BFGS: 57 15:07:24 -476.505974 0.3349 BFGS: 58 15:07:25 -476.514002 0.6330 BFGS: 59 15:07:25 -476.523481 0.1285 BFGS: 60 15:07:25 -476.529867 0.1722 BFGS: 61 15:07:25 -476.537946 0.0691 BFGS: 62 15:07:25 -476.543325 0.0865 BFGS: 63 15:07:25 -476.548660 0.0754 BFGS: 64 15:07:25 -476.552045 0.0876 BFGS: 65 15:07:26 -476.555875 0.1029 BFGS: 66 15:07:26 -476.558871 0.1641 BFGS: 67 15:07:26 -476.562051 0.1587 BFGS: 68 15:07:26 -476.564903 0.1038 BFGS: 69 15:07:26 -476.567557 0.1257 BFGS: 70 15:07:26 -476.570507 0.1603 BFGS: 71 15:07:26 -476.572973 0.1319 BFGS: 72 15:07:26 -476.577571 0.0630 BFGS: 73 15:07:27 -476.579106 0.0602 BFGS: 74 15:07:27 -476.584544 0.1149 BFGS: 75 15:07:27 -476.589930 0.1344 BFGS: 76 15:07:28 -476.597852 0.1526 BFGS: 77 15:07:28 -476.608733 0.1493 BFGS: 78 15:07:28 -476.622634 0.1690 BFGS: 79 15:07:28 -476.639133 0.2099 BFGS: 80 15:07:28 -476.656499 0.2462 BFGS: 81 15:07:28 -476.676683 0.2700 BFGS: 82 15:07:28 -476.692469 0.3438 BFGS: 83 15:07:28 -476.718950 0.3294 BFGS: 84 15:07:28 -476.733512 0.3435 BFGS: 85 15:07:29 -476.757660 0.2202 BFGS: 86 15:07:29 -476.774293 0.3493 BFGS: 87 15:07:29 -476.789943 0.1185 BFGS: 88 15:07:29 -476.807196 0.3466 BFGS: 89 15:07:29 -476.813047 0.2450 BFGS: 90 15:07:29 -476.811917 0.1408 BFGS: 91 15:07:29 -476.813369 0.0341 BFGS: 92 15:07:29 -476.815470 0.0315 BFGS: 93 15:07:30 -476.816627 0.0323 BFGS: 94 15:07:30 -476.817563 0.0282 BFGS: 95 15:07:30 -476.817653 0.0280 BFGS: 96 15:07:30 -476.817755 0.0265 BFGS: 97 15:07:30 -476.817707 0.0264 BFGS: 98 15:07:30 -476.817880 0.0251 BFGS: 99 15:07:30 -476.818144 0.0240 BFGS: 100 15:07:31 -476.818646 0.0217 BFGS: 101 15:07:31 -476.819278 0.0195 BFGS: 102 15:07:31 -476.820151 0.0209 BFGS: 103 15:07:31 -476.820990 0.0244 BFGS: 104 15:07:31 -476.821467 0.0239 BFGS: 105 15:07:31 -476.821472 0.0243 BFGS: 106 15:07:32 -476.821328 0.0240 BFGS: 107 15:07:32 -476.821086 0.0230 BFGS: 108 15:07:32 -476.820805 0.0333 BFGS: 109 15:07:32 -476.820525 0.0343 BFGS: 110 15:07:32 -476.820345 0.0214 BFGS: 111 15:07:32 -476.820233 0.0154 BFGS: 112 15:07:32 -476.820071 0.0134 BFGS: 113 15:07:33 -476.819740 0.0128 BFGS: 114 15:07:33 -476.819389 0.0074 BFGS: 115 15:07:33 -476.819190 0.0066 BFGS: 116 15:07:33 -476.819092 0.0065 BFGS: 117 15:07:33 -476.819027 0.0132 BFGS: 118 15:07:33 -476.819080 0.0214 BFGS: 119 15:07:33 -476.819395 0.0277 BFGS: 120 15:07:34 -476.820019 0.0255 BFGS: 121 15:07:34 -476.820629 0.0155 BFGS: 122 15:07:34 -476.820861 0.0094 BFGS: 123 15:07:34 -476.820797 0.0070 BFGS: 124 15:07:35 -476.820647 0.0062 BFGS: 125 15:07:35 -476.820555 0.0030 BFGS: 126 15:07:35 -476.820536 0.0011 BFGS: 127 15:07:35 -476.820538 0.0004 BFGS: 128 15:07:35 -476.820542 0.0004 BFGS: 129 15:07:35 -476.820544 0.0004 BFGS: 130 15:07:36 -476.820544 0.0004 BFGS: 131 15:07:36 -476.820544 0.0004 BFGS: 132 15:07:36 -476.820545 0.0004 BFGS: 133 15:07:36 -476.820546 0.0006 BFGS: 134 15:07:36 -476.820547 0.0009 BFGS: 135 15:07:36 -476.820550 0.0012 BFGS: 136 15:07:36 -476.820554 0.0012 BFGS: 137 15:07:37 -476.820558 0.0006 BFGS: 138 15:07:37 -476.820560 0.0002 BFGS: 139 15:07:37 -476.820559 0.0001 BFGS: 140 15:07:37 -476.820560 0.0000 BFGS: 141 15:07:37 -476.820559 0.0000 BFGS: 142 15:07:37 -476.820560 0.0000 BFGS: 143 15:07:37 -476.820560 0.0000 BFGS: 144 15:07:38 -476.820560 0.0000 BFGS: 145 15:07:38 -476.820560 0.0000 BFGS: 146 15:07:38 -476.820560 0.0000 BFGS: 147 15:07:38 -476.820560 0.0000 BFGS: 148 15:07:38 -476.820560 0.0000 BFGS: 149 15:07:38 -476.820560 0.0000 BFGS: 150 15:07:38 -476.820560 0.0000 BFGS: 151 15:07:39 -476.820560 0.0000 BFGS: 152 15:07:39 -476.820560 0.0000 BFGS: 153 15:07:39 -476.820560 0.0000 BFGS: 154 15:07:39 -476.820560 0.0000 BFGS: 155 15:07:39 -476.820560 0.0000 BFGS: 156 15:07:39 -476.820560 0.0000 BFGS: 157 15:07:40 -476.820560 0.0000 BFGS: 158 15:07:40 -476.820560 0.0000 BFGS: 159 15:07:40 -476.820560 0.0000 BFGS: 160 15:07:41 -476.820560 0.0000 BFGS: 161 15:07:41 -476.820560 0.0000 BFGS: 162 15:07:41 -476.820560 0.0000 BFGS: 163 15:07:42 -476.820560 0.0000 BFGS: 164 15:07:42 -476.820560 0.0000 BFGS: 165 15:07:42 -476.820560 0.0000 BFGS: 166 15:07:42 -476.820560 0.0000 BFGS: 167 15:07:42 -476.820560 0.0000 BFGS: 168 15:07:43 -476.820560 0.0000 BFGS: 169 15:07:43 -476.820560 0.0000 BFGS: 170 15:07:43 -476.820560 0.0000 BFGS: 171 15:07:43 -476.820560 0.0000 BFGS: 172 15:07:43 -476.820560 0.0000 BFGS: 173 15:07:43 -476.820560 0.0000 BFGS: 174 15:07:43 -476.820560 0.0000 BFGS: 175 15:07:43 -476.820560 0.0000 BFGS: 176 15:07:43 -476.820560 0.0000 BFGS: 177 15:07:43 -476.820560 0.0000 BFGS: 178 15:07:43 -476.820560 0.0000 BFGS: 179 15:07:44 -476.820560 0.0000 BFGS: 180 15:07:44 -476.820560 0.0000 BFGS: 181 15:07:44 -476.820560 0.0000 BFGS: 182 15:07:44 -476.820560 0.0000 BFGS: 183 15:07:44 -476.820560 0.0000 BFGS: 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-476.820560 0.0000 BFGS: 764 15:09:05 -476.820560 0.0000 BFGS: 765 15:09:05 -476.820560 0.0000 BFGS: 766 15:09:05 -476.820560 0.0000 BFGS: 767 15:09:06 -476.820560 0.0000 BFGS: 768 15:09:06 -476.820560 0.0000 BFGS: 769 15:09:06 -476.820560 0.0000 BFGS: 770 15:09:06 -476.820560 0.0000 BFGS: 771 15:09:06 -476.820560 0.0000 BFGS: 772 15:09:06 -476.820560 0.0000 BFGS: 773 15:09:06 -476.820560 0.0000 BFGS: 774 15:09:07 -476.820560 0.0000 BFGS: 775 15:09:07 -476.820560 0.0000 BFGS: 776 15:09:07 -476.820560 0.0000 BFGS: 777 15:09:07 -476.820560 0.0000 BFGS: 778 15:09:07 -476.820560 0.0000 BFGS: 779 15:09:07 -476.820560 0.0000 BFGS: 780 15:09:07 -476.820560 0.0000 BFGS: 781 15:09:08 -476.820560 0.0000 BFGS: 782 15:09:08 -476.820560 0.0000 BFGS: 783 15:09:08 -476.820560 0.0000 BFGS: 784 15:09:08 -476.820560 0.0000 BFGS: 785 15:09:08 -476.820560 0.0000 BFGS: 786 15:09:08 -476.820560 0.0000 BFGS: 787 15:09:08 -476.820560 0.0000 BFGS: 788 15:09:09 -476.820560 0.0000 BFGS: 789 15:09:09 -476.820560 0.0000 BFGS: 790 15:09:09 -476.820560 0.0000 BFGS: 791 15:09:09 -476.820560 0.0000 BFGS: 792 15:09:09 -476.820560 0.0000 BFGS: 793 15:09:09 -476.820560 0.0000 BFGS: 794 15:09:09 -476.820560 0.0000 BFGS: 795 15:09:10 -476.820560 0.0000 BFGS: 796 15:09:10 -476.820560 0.0000 BFGS: 797 15:09:10 -476.820560 0.0000 BFGS: 798 15:09:10 -476.820560 0.0000 BFGS: 799 15:09:10 -476.820560 0.0000 BFGS: 800 15:09:10 -476.820560 0.0000 BFGS: 801 15:09:10 -476.820560 0.0000 BFGS: 802 15:09:10 -476.820560 0.0000 BFGS: 803 15:09:11 -476.820560 0.0000 BFGS: 804 15:09:11 -476.820560 0.0000 BFGS: 805 15:09:11 -476.820560 0.0000 BFGS: 806 15:09:11 -476.820560 0.0000 BFGS: 807 15:09:11 -476.820560 0.0000 BFGS: 808 15:09:11 -476.820560 0.0000 BFGS: 809 15:09:11 -476.820560 0.0000 BFGS: 810 15:09:11 -476.820560 0.0000 BFGS: 811 15:09:11 -476.820560 0.0000 BFGS: 812 15:09:12 -476.820560 0.0000 BFGS: 813 15:09:12 -476.820560 0.0000 BFGS: 814 15:09:12 -476.820560 0.0000 BFGS: 815 15:09:12 -476.820560 0.0000 BFGS: 816 15:09:12 -476.820560 0.0000 BFGS: 817 15:09:12 -476.820560 0.0000 BFGS: 818 15:09:12 -476.820560 0.0000 BFGS: 819 15:09:12 -476.820560 0.0000 BFGS: 820 15:09:12 -476.820560 0.0000 BFGS: 821 15:09:12 -476.820560 0.0000 BFGS: 822 15:09:12 -476.820560 0.0000 BFGS: 823 15:09:13 -476.820560 0.0000 BFGS: 824 15:09:13 -476.820560 0.0000 BFGS: 825 15:09:13 -476.820560 0.0000 BFGS: 826 15:09:13 -476.820560 0.0000 BFGS: 827 15:09:13 -476.820560 0.0000 BFGS: 828 15:09:13 -476.820560 0.0000 BFGS: 829 15:09:13 -476.820560 0.0000 BFGS: 830 15:09:13 -476.820560 0.0000 BFGS: 831 15:09:13 -476.820560 0.0000 BFGS: 832 15:09:13 -476.820560 0.0000 BFGS: 833 15:09:13 -476.820560 0.0000 BFGS: 834 15:09:13 -476.820560 0.0000 BFGS: 835 15:09:13 -476.820560 0.0000 BFGS: 836 15:09:13 -476.820560 0.0000 BFGS: 837 15:09:14 -476.820560 0.0000 BFGS: 838 15:09:14 -476.820560 0.0000 BFGS: 839 15:09:14 -476.820560 0.0000 BFGS: 840 15:09:14 -476.820560 0.0000 BFGS: 841 15:09:14 -476.820560 0.0000 BFGS: 842 15:09:14 -476.820560 0.0000 BFGS: 843 15:09:14 -476.820560 0.0000 BFGS: 844 15:09:14 -476.820560 0.0000 BFGS: 845 15:09:14 -476.820560 0.0000 BFGS: 846 15:09:14 -476.820560 0.0000 BFGS: 847 15:09:14 -476.820560 0.0000 BFGS: 848 15:09:14 -476.820560 0.0000 BFGS: 849 15:09:14 -476.820560 0.0000 BFGS: 850 15:09:15 -476.820560 0.0000 BFGS: 851 15:09:15 -476.820560 0.0000 BFGS: 852 15:09:15 -476.820560 0.0000 BFGS: 853 15:09:15 -476.820560 0.0000 BFGS: 854 15:09:15 -476.820560 0.0000 BFGS: 855 15:09:15 -476.820560 0.0000 BFGS: 856 15:09:15 -476.820560 0.0000 BFGS: 857 15:09:15 -476.820560 0.0000 BFGS: 858 15:09:15 -476.820560 0.0000 BFGS: 859 15:09:15 -476.820560 0.0000 BFGS: 860 15:09:15 -476.820560 0.0000 BFGS: 861 15:09:15 -476.820560 0.0000 BFGS: 862 15:09:15 -476.820560 0.0000 BFGS: 863 15:09:16 -476.820560 0.0000 BFGS: 864 15:09:16 -476.820560 0.0000 BFGS: 865 15:09:16 -476.820560 0.0000 BFGS: 866 15:09:16 -476.820560 0.0000 BFGS: 867 15:09:16 -476.820560 0.0000 BFGS: 868 15:09:16 -476.820560 0.0000 BFGS: 869 15:09:16 -476.820560 0.0000 BFGS: 870 15:09:16 -476.820560 0.0000 BFGS: 871 15:09:16 -476.820560 0.0000 BFGS: 872 15:09:17 -476.820560 0.0000 BFGS: 873 15:09:17 -476.820560 0.0000 BFGS: 874 15:09:17 -476.820560 0.0000 BFGS: 875 15:09:17 -476.820560 0.0000 BFGS: 876 15:09:17 -476.820560 0.0000 BFGS: 877 15:09:17 -476.820560 0.0000 BFGS: 878 15:09:17 -476.820560 0.0000 BFGS: 879 15:09:18 -476.820560 0.0000 BFGS: 880 15:09:18 -476.820560 0.0000 BFGS: 881 15:09:18 -476.820560 0.0000 BFGS: 882 15:09:18 -476.820560 0.0000 BFGS: 883 15:09:18 -476.820560 0.0000 BFGS: 884 15:09:18 -476.820560 0.0000 BFGS: 885 15:09:18 -476.820560 0.0000 BFGS: 886 15:09:19 -476.820560 0.0000 BFGS: 887 15:09:19 -476.820560 0.0000 BFGS: 888 15:09:19 -476.820560 0.0000 BFGS: 889 15:09:19 -476.820560 0.0000 BFGS: 890 15:09:19 -476.820560 0.0000 BFGS: 891 15:09:19 -476.820560 0.0000 BFGS: 892 15:09:19 -476.820560 0.0000 BFGS: 893 15:09:19 -476.820560 0.0000 BFGS: 894 15:09:20 -476.820560 0.0000 BFGS: 895 15:09:20 -476.820560 0.0000 BFGS: 896 15:09:20 -476.820560 0.0000 BFGS: 897 15:09:20 -476.820560 0.0000 BFGS: 898 15:09:20 -476.820560 0.0000 BFGS: 899 15:09:20 -476.820560 0.0000 BFGS: 900 15:09:20 -476.820560 0.0000 BFGS: 901 15:09:20 -476.820560 0.0000 BFGS: 902 15:09:20 -476.820560 0.0000 BFGS: 903 15:09:21 -476.820560 0.0000 BFGS: 904 15:09:21 -476.820560 0.0000 BFGS: 905 15:09:21 -476.820560 0.0000 BFGS: 906 15:09:21 -476.820560 0.0000 BFGS: 907 15:09:21 -476.820560 0.0000 BFGS: 908 15:09:21 -476.820560 0.0000 BFGS: 909 15:09:21 -476.820560 0.0000 BFGS: 910 15:09:21 -476.820560 0.0000 BFGS: 911 15:09:22 -476.820560 0.0000 BFGS: 912 15:09:22 -476.820560 0.0000 BFGS: 913 15:09:22 -476.820560 0.0000 BFGS: 914 15:09:22 -476.820560 0.0000 BFGS: 915 15:09:22 -476.820560 0.0000 BFGS: 916 15:09:22 -476.820560 0.0000 BFGS: 917 15:09:22 -476.820560 0.0000 BFGS: 918 15:09:22 -476.820560 0.0000 BFGS: 919 15:09:22 -476.820560 0.0000 BFGS: 920 15:09:22 -476.820560 0.0000 BFGS: 921 15:09:23 -476.820560 0.0000 BFGS: 922 15:09:23 -476.820560 0.0000 BFGS: 923 15:09:23 -476.820560 0.0000 BFGS: 924 15:09:23 -476.820560 0.0000 BFGS: 925 15:09:23 -476.820560 0.0000 BFGS: 926 15:09:23 -476.820560 0.0000 BFGS: 927 15:09:23 -476.820560 0.0000 BFGS: 928 15:09:23 -476.820560 0.0000 BFGS: 929 15:09:23 -476.820560 0.0000 BFGS: 930 15:09:24 -476.820560 0.0000 BFGS: 931 15:09:24 -476.820560 0.0000 BFGS: 932 15:09:24 -476.820560 0.0000 BFGS: 933 15:09:24 -476.820560 0.0000 BFGS: 934 15:09:24 -476.820560 0.0000 BFGS: 935 15:09:24 -476.820560 0.0000 BFGS: 936 15:09:24 -476.820560 0.0000 BFGS: 937 15:09:24 -476.820560 0.0000 BFGS: 938 15:09:25 -476.820560 0.0000 BFGS: 939 15:09:25 -476.820560 0.0000 BFGS: 940 15:09:25 -476.820560 0.0000 BFGS: 941 15:09:25 -476.820560 0.0000 BFGS: 942 15:09:25 -476.820560 0.0000 BFGS: 943 15:09:25 -476.820560 0.0000 BFGS: 944 15:09:25 -476.820560 0.0000 BFGS: 945 15:09:25 -476.820560 0.0000 BFGS: 946 15:09:25 -476.820560 0.0000 BFGS: 947 15:09:25 -476.820560 0.0000 BFGS: 948 15:09:25 -476.820560 0.0000 BFGS: 949 15:09:26 -476.820560 0.0000 BFGS: 950 15:09:26 -476.820560 0.0000 BFGS: 951 15:09:26 -476.820560 0.0000 BFGS: 952 15:09:26 -476.820560 0.0000 BFGS: 953 15:09:26 -476.820560 0.0000 BFGS: 954 15:09:26 -476.820560 0.0000 BFGS: 955 15:09:26 -476.820560 0.0000 BFGS: 956 15:09:27 -476.820560 0.0000 BFGS: 957 15:09:27 -476.820560 0.0000 BFGS: 958 15:09:27 -476.820560 0.0000 BFGS: 959 15:09:27 -476.820560 0.0000 BFGS: 960 15:09:27 -476.820560 0.0000 BFGS: 961 15:09:27 -476.820560 0.0000 BFGS: 962 15:09:27 -476.820560 0.0000 BFGS: 963 15:09:28 -476.820560 0.0000 BFGS: 964 15:09:28 -476.820560 0.0000 BFGS: 965 15:09:28 -476.820560 0.0000 BFGS: 966 15:09:28 -476.820560 0.0000 BFGS: 967 15:09:28 -476.820560 0.0000 Minimization converged after 967 steps. Maximum force component: 3.8349252154035095e-09 eV/Angstrom Maximum stress component: 4.173150075404626e-11 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', '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 = [[7.39885589e-43 6.46242130e-01 6.27890359e-02] [0.00000000e+00 3.53757870e-01 5.62789036e-01] [5.00000000e-01 1.46242130e-01 6.27890359e-02] [5.00000000e-01 8.53757870e-01 5.62789036e-01] [0.00000000e+00 6.98066665e-01 5.64868209e-01] [0.00000000e+00 3.01933335e-01 6.48682088e-02] [5.00000000e-01 1.98066665e-01 5.64868209e-01] [5.00000000e-01 8.01933335e-01 6.48682088e-02] [7.24181015e-01 9.73787303e-01 5.33664520e-01] [2.75818985e-01 2.62126968e-02 3.36645198e-02] [7.24181015e-01 2.62126968e-02 3.36645198e-02] [2.75818985e-01 9.73787303e-01 5.33664520e-01] [2.24181015e-01 4.73787303e-01 5.33664520e-01] [7.75818985e-01 5.26212697e-01 3.36645198e-02] [2.24181015e-01 5.26212697e-01 3.36645198e-02] [7.75818985e-01 4.73787303e-01 5.33664520e-01] [7.65792147e-01 1.23811308e-01 6.39318836e-01] [2.34207853e-01 8.76188692e-01 1.39318836e-01] [7.65792147e-01 8.76188692e-01 1.39318836e-01] [2.34207853e-01 1.23811308e-01 6.39318836e-01] [2.65792147e-01 6.23811308e-01 6.39318836e-01] [7.34207853e-01 3.76188692e-01 1.39318836e-01] [2.65792147e-01 3.76188692e-01 1.39318836e-01] [7.34207853e-01 6.23811308e-01 6.39318836e-01] [5.94516530e-01 7.22467848e-02 6.85220195e-01] [4.05483470e-01 9.27753215e-01 1.85220195e-01] [5.94516530e-01 9.27753215e-01 1.85220195e-01] [4.05483470e-01 7.22467848e-02 6.85220195e-01] [9.45165297e-02 5.72246785e-01 6.85220195e-01] [9.05483470e-01 4.27753215e-01 1.85220195e-01] [9.45165297e-02 4.27753215e-01 1.85220195e-01] [9.05483470e-01 5.72246785e-01 6.85220195e-01] [7.61413518e-01 2.30136441e-01 1.89139249e-02] [2.38586482e-01 7.69863559e-01 5.18913925e-01] [7.61413518e-01 7.69863559e-01 5.18913925e-01] [2.38586482e-01 2.30136441e-01 1.89139249e-02] [2.61413518e-01 7.30136441e-01 1.89139249e-02] [7.38586482e-01 2.69863559e-01 5.18913925e-01] [2.61413518e-01 2.69863559e-01 5.18913925e-01] [7.38586482e-01 7.30136441e-01 1.89139249e-02] [5.94539124e-01 2.71339261e-01 1.86757368e-01] [4.05460876e-01 7.28660739e-01 6.86757368e-01] [5.94539124e-01 7.28660739e-01 6.86757368e-01] [4.05460876e-01 2.71339261e-01 1.86757368e-01] [9.45391236e-02 7.71339261e-01 1.86757368e-01] [9.05460876e-01 2.28660739e-01 6.86757368e-01] [9.45391236e-02 2.28660739e-01 6.86757368e-01] [9.05460876e-01 7.71339261e-01 1.86757368e-01] [0.00000000e+00 7.21881788e-01 2.53995044e-01] [4.90739755e-35 2.78118212e-01 7.53995044e-01] [5.00000000e-01 2.21881788e-01 2.53995044e-01] [5.00000000e-01 7.78118212e-01 7.53995044e-01] [0.00000000e+00 6.21958398e-01 7.49402878e-01] [9.84455903e-37 3.78041602e-01 2.49402878e-01] [5.00000000e-01 1.21958398e-01 7.49402878e-01] [5.00000000e-01 8.78041602e-01 2.49402878e-01] [7.04775262e-01 4.79942481e-02 7.23642192e-01] [2.95224738e-01 9.52005752e-01 2.23642192e-01] [7.04775262e-01 9.52005752e-01 2.23642192e-01] [2.95224738e-01 4.79942481e-02 7.23642192e-01] [2.04775262e-01 5.47994248e-01 7.23642192e-01] [7.95224738e-01 4.52005752e-01 2.23642192e-01] [2.04775262e-01 4.52005752e-01 2.23642192e-01] [7.95224738e-01 5.47994248e-01 7.23642192e-01] [2.93510733e-01 7.11693597e-01 7.16955382e-01] [7.06489267e-01 2.88306403e-01 2.16955382e-01] [2.93510733e-01 2.88306403e-01 2.16955382e-01] [7.06489267e-01 7.11693597e-01 7.16955382e-01] [7.93510733e-01 2.11693597e-01 7.16955382e-01] [2.06489267e-01 7.88306403e-01 2.16955382e-01] [7.93510733e-01 7.88306403e-01 2.16955382e-01] [2.06489267e-01 2.11693597e-01 7.16955382e-01]] cellpar = Cell([13.877692522514858, 17.04269140309634, 4.936988868138077]) forces = [[ 0.00000000e+00 -1.20001411e-09 -9.02541503e-10] [ 0.00000000e+00 1.20001411e-09 -9.02541503e-10] [ 0.00000000e+00 -1.20001411e-09 -9.02541503e-10] [ 0.00000000e+00 1.20001411e-09 -9.02541503e-10] [ 0.00000000e+00 5.36502960e-11 1.37729855e-09] [ 0.00000000e+00 -5.36502960e-11 1.37729855e-09] [ 0.00000000e+00 5.36502960e-11 1.37729855e-09] [ 0.00000000e+00 -5.36502960e-11 1.37729855e-09] [-1.94127860e-09 1.35972111e-09 -8.04900782e-10] [ 1.94127860e-09 -1.35972111e-09 -8.04900782e-10] [-1.94127860e-09 -1.35972111e-09 -8.04900782e-10] [ 1.94127860e-09 1.35972111e-09 -8.04900782e-10] [-1.94127860e-09 1.35972111e-09 -8.04900782e-10] [ 1.94127860e-09 -1.35972111e-09 -8.04900782e-10] [-1.94127860e-09 -1.35972111e-09 -8.04900782e-10] [ 1.94127860e-09 1.35972111e-09 -8.04900782e-10] [-1.49037339e-09 -8.90289699e-10 6.58842413e-10] [ 1.49037339e-09 8.90289699e-10 6.58842413e-10] [-1.49037339e-09 8.90289699e-10 6.58842413e-10] [ 1.49037339e-09 -8.90289699e-10 6.58842413e-10] [-1.49037339e-09 -8.90289699e-10 6.58842413e-10] [ 1.49037339e-09 8.90289699e-10 6.58842413e-10] [-1.49037339e-09 8.90289699e-10 6.58842413e-10] [ 1.49037339e-09 -8.90289699e-10 6.58842413e-10] [ 4.29992119e-10 -1.15841374e-09 -2.57738061e-10] [-4.29992119e-10 1.15841374e-09 -2.57738061e-10] [ 4.29992119e-10 1.15841374e-09 -2.57738061e-10] [-4.29992119e-10 -1.15841374e-09 -2.57738061e-10] [ 4.29992119e-10 -1.15841374e-09 -2.57738061e-10] [-4.29992119e-10 1.15841374e-09 -2.57738061e-10] [ 4.29992119e-10 1.15841374e-09 -2.57738061e-10] [-4.29992119e-10 -1.15841374e-09 -2.57738061e-10] [ 1.55943092e-10 -4.14785199e-10 3.72321892e-10] [-1.55943092e-10 4.14785199e-10 3.72321892e-10] [ 1.55943092e-10 4.14785199e-10 3.72321892e-10] [-1.55943092e-10 -4.14785199e-10 3.72321892e-10] [ 1.55943092e-10 -4.14785199e-10 3.72321892e-10] [-1.55943092e-10 4.14785199e-10 3.72321892e-10] [ 1.55943092e-10 4.14785199e-10 3.72321892e-10] [-1.55943092e-10 -4.14785199e-10 3.72321892e-10] [-2.54669527e-11 1.12366395e-09 -7.70761243e-10] [ 2.54669527e-11 -1.12366395e-09 -7.70761243e-10] [-2.54669527e-11 -1.12366395e-09 -7.70761243e-10] [ 2.54669527e-11 1.12366395e-09 -7.70761243e-10] [-2.54669527e-11 1.12366395e-09 -7.70761243e-10] [ 2.54669527e-11 -1.12366395e-09 -7.70761243e-10] [-2.54669527e-11 -1.12366395e-09 -7.70761243e-10] [ 2.54669527e-11 1.12366395e-09 -7.70761243e-10] [ 0.00000000e+00 -2.17870816e-09 -3.10374635e-10] [ 0.00000000e+00 2.17870816e-09 -3.10374635e-10] [ 0.00000000e+00 -2.17870816e-09 -3.10374635e-10] [ 0.00000000e+00 2.17870816e-09 -3.10374635e-10] [ 0.00000000e+00 2.11645847e-09 1.41668686e-09] [ 0.00000000e+00 -2.11645847e-09 1.41668686e-09] [ 0.00000000e+00 2.11645847e-09 1.41668686e-09] [ 0.00000000e+00 -2.11645847e-09 1.41668686e-09] [ 3.83492522e-09 4.16502354e-11 3.09962610e-10] [-3.83492522e-09 -4.16502354e-11 3.09962610e-10] [ 3.83492522e-09 -4.16502354e-11 3.09962610e-10] [-3.83492522e-09 4.16502354e-11 3.09962610e-10] [ 3.83492522e-09 4.16502354e-11 3.09962610e-10] [-3.83492522e-09 -4.16502354e-11 3.09962610e-10] [ 3.83492522e-09 -4.16502354e-11 3.09962610e-10] [-3.83492522e-09 4.16502354e-11 3.09962610e-10] [-1.64559815e-09 -2.05445135e-09 -2.98260691e-10] [ 1.64559815e-09 2.05445135e-09 -2.98260691e-10] [-1.64559815e-09 2.05445135e-09 -2.98260691e-10] [ 1.64559815e-09 -2.05445135e-09 -2.98260691e-10] [-1.64559815e-09 -2.05445135e-09 -2.98260691e-10] [ 1.64559815e-09 2.05445135e-09 -2.98260691e-10] [-1.64559815e-09 2.05445135e-09 -2.98260691e-10] [ 1.64559815e-09 -2.05445135e-09 -2.98260691e-10]] stress = [-4.17315008e-11 9.13123542e-12 4.10024810e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.526494671592626 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.66018274 0.38902952] [0. 0.68950304 0.88944865] [0.72861335 0.98472657 0.50349747] [0.76846371 0.12257334 0.6647878 ] [0.592348 0.06943471 0.70638341] [0.24578123 0.76372163 0.49500808] [0.59221949 0.28071631 0.20777804] [0. 0.72727407 0.17510359] [0. 0.62259511 0.67482077] [0.70402684 0.04842461 0.71906753] [0.29379793 0.71065653 0.7142764 ]] spacegroup = 36 cell = [[14.1557, 0, 0], [0, 17.6972, 0], [0, 0, 5.1802]] ========================================= Step Time Energy fmax BFGS: 0 15:09:32 -473.420419 0.9771 BFGS: 1 15:09:32 -473.886384 0.7650 BFGS: 2 15:09:32 -474.236562 2.5797 BFGS: 3 15:09:32 -474.529788 0.3905 BFGS: 4 15:09:32 -474.619047 0.3511 BFGS: 5 15:09:32 -474.732810 0.3305 BFGS: 6 15:09:32 -474.779446 0.3531 BFGS: 7 15:09:32 -474.868738 0.3961 BFGS: 8 15:09:32 -474.912414 0.4097 BFGS: 9 15:09:33 -474.943788 0.3904 BFGS: 10 15:09:33 -474.978834 0.3710 BFGS: 11 15:09:33 -475.026344 0.3507 BFGS: 12 15:09:33 -475.070839 0.3412 BFGS: 13 15:09:33 -475.115728 0.3367 BFGS: 14 15:09:33 -475.156889 0.3319 BFGS: 15 15:09:33 -475.199276 0.3276 BFGS: 16 15:09:33 -475.240251 0.3282 BFGS: 17 15:09:34 -475.282109 0.3219 BFGS: 18 15:09:34 -475.324337 0.3188 BFGS: 19 15:09:34 -475.366320 0.3094 BFGS: 20 15:09:34 -475.408492 0.3113 BFGS: 21 15:09:34 -475.449650 0.2992 BFGS: 22 15:09:34 -475.490686 0.3096 BFGS: 23 15:09:34 -475.530541 0.3029 BFGS: 24 15:09:34 -475.571026 0.3321 BFGS: 25 15:09:35 -475.609434 0.3425 BFGS: 26 15:09:35 -475.648204 0.3602 BFGS: 27 15:09:35 -475.686432 0.3593 BFGS: 28 15:09:35 -475.724068 0.3716 BFGS: 29 15:09:35 -475.760337 0.3581 BFGS: 30 15:09:36 -475.795821 0.3709 BFGS: 31 15:09:36 -475.829115 0.3338 BFGS: 32 15:09:36 -475.861734 0.3558 BFGS: 33 15:09:36 -475.891481 0.3026 BFGS: 34 15:09:36 -475.920286 0.3056 BFGS: 35 15:09:36 -475.946969 0.2598 BFGS: 36 15:09:36 -475.973158 0.2400 BFGS: 37 15:09:36 -475.996410 0.2091 BFGS: 38 15:09:36 -476.017514 0.1958 BFGS: 39 15:09:37 -476.036881 0.1827 BFGS: 40 15:09:37 -476.055202 0.1666 BFGS: 41 15:09:37 -476.073378 0.1499 BFGS: 42 15:09:37 -476.093652 0.1656 BFGS: 43 15:09:37 -476.121290 0.1759 BFGS: 44 15:09:37 -476.155027 0.2414 BFGS: 45 15:09:37 -476.202137 0.3069 BFGS: 46 15:09:37 -476.254521 0.2179 BFGS: 47 15:09:38 -476.284604 0.1849 BFGS: 48 15:09:38 -476.313537 0.1857 BFGS: 49 15:09:38 -476.344985 0.1879 BFGS: 50 15:09:38 -476.364751 0.1755 BFGS: 51 15:09:38 -476.383028 0.1839 BFGS: 52 15:09:38 -476.400150 0.1866 BFGS: 53 15:09:38 -476.416204 0.1785 BFGS: 54 15:09:38 -476.430691 0.1644 BFGS: 55 15:09:38 -476.443419 0.1488 BFGS: 56 15:09:39 -476.454171 0.1300 BFGS: 57 15:09:39 -476.462791 0.1107 BFGS: 58 15:09:39 -476.468921 0.0889 BFGS: 59 15:09:39 -476.471812 0.0953 BFGS: 60 15:09:39 -476.472678 0.0958 BFGS: 61 15:09:39 -476.470281 0.1689 BFGS: 62 15:09:39 -476.466361 0.1855 BFGS: 63 15:09:39 -476.460358 0.1965 BFGS: 64 15:09:39 -476.458576 0.0964 BFGS: 65 15:09:39 -476.461545 0.0804 BFGS: 66 15:09:39 -476.465742 0.0880 BFGS: 67 15:09:39 -476.470139 0.0851 BFGS: 68 15:09:39 -476.472122 0.0913 BFGS: 69 15:09:39 -476.478045 0.1047 BFGS: 70 15:09:40 -476.483178 0.0915 BFGS: 71 15:09:40 -476.487875 0.0701 BFGS: 72 15:09:40 -476.492380 0.0762 BFGS: 73 15:09:40 -476.497287 0.0815 BFGS: 74 15:09:40 -476.503446 0.0824 BFGS: 75 15:09:40 -476.508416 0.0892 BFGS: 76 15:09:40 -476.516281 0.0814 BFGS: 77 15:09:40 -476.526115 0.0692 BFGS: 78 15:09:40 -476.536802 0.0607 BFGS: 79 15:09:40 -476.538814 0.0499 BFGS: 80 15:09:40 -476.540013 0.0360 BFGS: 81 15:09:41 -476.539322 0.0304 BFGS: 82 15:09:41 -476.539448 0.0324 BFGS: 83 15:09:41 -476.539315 0.0366 BFGS: 84 15:09:41 -476.540835 0.0252 BFGS: 85 15:09:41 -476.542013 0.0213 BFGS: 86 15:09:41 -476.543600 0.0222 BFGS: 87 15:09:41 -476.543997 0.0199 BFGS: 88 15:09:41 -476.543952 0.0170 BFGS: 89 15:09:41 -476.543533 0.0176 BFGS: 90 15:09:42 -476.543210 0.0186 BFGS: 91 15:09:42 -476.543154 0.0176 BFGS: 92 15:09:42 -476.543509 0.0153 BFGS: 93 15:09:42 -476.544281 0.0223 BFGS: 94 15:09:42 -476.545622 0.0252 BFGS: 95 15:09:42 -476.547221 0.0196 BFGS: 96 15:09:42 -476.548184 0.0211 BFGS: 97 15:09:42 -476.548068 0.0349 BFGS: 98 15:09:43 -476.542642 0.0454 BFGS: 99 15:09:43 -476.546507 0.0197 BFGS: 100 15:09:43 -476.546314 0.0181 BFGS: 101 15:09:43 -476.545240 0.0139 BFGS: 102 15:09:43 -476.545097 0.0139 BFGS: 103 15:09:44 -476.544920 0.0145 BFGS: 104 15:09:44 -476.544926 0.0152 BFGS: 105 15:09:44 -476.545134 0.0171 BFGS: 106 15:09:44 -476.545526 0.0204 BFGS: 107 15:09:44 -476.546035 0.0201 BFGS: 108 15:09:45 -476.546447 0.0163 BFGS: 109 15:09:45 -476.546651 0.0130 BFGS: 110 15:09:45 -476.546620 0.0151 BFGS: 111 15:09:45 -476.546449 0.0200 BFGS: 112 15:09:45 -476.546273 0.0203 BFGS: 113 15:09:45 -476.546207 0.0159 BFGS: 114 15:09:45 -476.546326 0.0127 BFGS: 115 15:09:46 -476.546583 0.0125 BFGS: 116 15:09:46 -476.546787 0.0100 BFGS: 117 15:09:46 -476.546842 0.0059 BFGS: 118 15:09:46 -476.546804 0.0024 BFGS: 119 15:09:46 -476.546748 0.0014 BFGS: 120 15:09:46 -476.546720 0.0013 BFGS: 121 15:09:46 -476.546714 0.0012 BFGS: 122 15:09:47 -476.546714 0.0012 BFGS: 123 15:09:47 -476.546716 0.0012 BFGS: 124 15:09:47 -476.546716 0.0012 BFGS: 125 15:09:47 -476.546714 0.0012 BFGS: 126 15:09:47 -476.546710 0.0020 BFGS: 127 15:09:47 -476.546706 0.0031 BFGS: 128 15:09:47 -476.546711 0.0043 BFGS: 129 15:09:47 -476.546736 0.0053 BFGS: 130 15:09:47 -476.546790 0.0076 BFGS: 131 15:09:48 -476.546874 0.0092 BFGS: 132 15:09:48 -476.546977 0.0102 BFGS: 133 15:09:48 -476.547040 0.0096 BFGS: 134 15:09:48 -476.546888 0.0068 BFGS: 135 15:09:48 -476.546709 0.0040 BFGS: 136 15:09:48 -476.547296 0.0038 BFGS: 137 15:09:48 -476.546836 0.0035 BFGS: 138 15:09:48 -476.547088 0.0026 BFGS: 139 15:09:48 -476.547168 0.0027 BFGS: 140 15:09:48 -476.547247 0.0029 BFGS: 141 15:09:48 -476.546833 0.0082 BFGS: 142 15:09:48 -476.546711 0.0246 BFGS: 143 15:09:49 -476.546735 0.0231 BFGS: 144 15:09:49 -476.546133 0.0192 BFGS: 145 15:09:49 -476.545659 0.0160 BFGS: 146 15:09:49 -476.545889 0.0221 BFGS: 147 15:09:49 -476.546887 0.0257 BFGS: 148 15:09:49 -476.546028 0.0248 BFGS: 149 15:09:49 -476.546868 0.0234 BFGS: 150 15:09:49 -476.547134 0.0278 BFGS: 151 15:09:49 -476.547258 0.0356 BFGS: 152 15:09:49 -476.547265 0.0385 BFGS: 153 15:09:49 -476.547203 0.0246 BFGS: 154 15:09:49 -476.547222 0.0100 BFGS: 155 15:09:49 -476.547389 0.0065 BFGS: 156 15:09:50 -476.547505 0.0061 BFGS: 157 15:09:50 -476.547539 0.0060 BFGS: 158 15:09:50 -476.547559 0.0066 BFGS: 159 15:09:50 -476.547555 0.0071 BFGS: 160 15:09:50 -476.547527 0.0095 BFGS: 161 15:09:50 -476.547495 0.0110 BFGS: 162 15:09:50 -476.547400 0.0141 BFGS: 163 15:09:50 -476.547259 0.0152 BFGS: 164 15:09:50 -476.547078 0.0121 BFGS: 165 15:09:50 -476.547028 0.0049 BFGS: 166 15:09:50 -476.547085 0.0021 BFGS: 167 15:09:50 -476.547106 0.0020 BFGS: 168 15:09:50 -476.547108 0.0020 BFGS: 169 15:09:50 -476.547107 0.0033 BFGS: 170 15:09:50 -476.547106 0.0034 BFGS: 171 15:09:51 -476.547105 0.0034 BFGS: 172 15:09:51 -476.547104 0.0035 BFGS: 173 15:09:51 -476.547104 0.0035 BFGS: 174 15:09:51 -476.547104 0.0035 BFGS: 175 15:09:51 -476.547104 0.0035 BFGS: 176 15:09:51 -476.547104 0.0035 BFGS: 177 15:09:51 -476.547104 0.0035 BFGS: 178 15:09:51 -476.547104 0.0035 BFGS: 179 15:09:51 -476.547103 0.0035 BFGS: 180 15:09:51 -476.547103 0.0035 BFGS: 181 15:09:51 -476.547101 0.0034 BFGS: 182 15:09:51 -476.547099 0.0034 BFGS: 183 15:09:52 -476.547096 0.0032 BFGS: 184 15:09:52 -476.547091 0.0031 BFGS: 185 15:09:52 -476.547083 0.0028 BFGS: 186 15:09:52 -476.547071 0.0026 BFGS: 187 15:09:52 -476.547054 0.0029 BFGS: 188 15:09:52 -476.547037 0.0035 BFGS: 189 15:09:52 -476.547032 0.0043 BFGS: 190 15:09:53 -476.547079 0.0052 BFGS: 191 15:09:53 -476.547232 0.0057 BFGS: 192 15:09:53 -476.547464 0.0042 BFGS: 193 15:09:53 -476.547608 0.0015 BFGS: 194 15:09:53 -476.547627 0.0002 BFGS: 195 15:09:53 -476.547621 0.0000 BFGS: 196 15:09:53 -476.547620 0.0000 BFGS: 197 15:09:54 -476.547619 0.0000 BFGS: 198 15:09:54 -476.547619 0.0000 BFGS: 199 15:09:54 -476.547619 0.0000 BFGS: 200 15:09:54 -476.547619 0.0000 BFGS: 201 15:09:55 -476.547619 0.0000 BFGS: 202 15:09:55 -476.547619 0.0000 BFGS: 203 15:09:55 -476.547619 0.0000 BFGS: 204 15:09:55 -476.547619 0.0000 BFGS: 205 15:09:55 -476.547619 0.0000 BFGS: 206 15:09:55 -476.547619 0.0000 BFGS: 207 15:09:56 -476.547619 0.0000 BFGS: 208 15:09:56 -476.547619 0.0000 BFGS: 209 15:09:56 -476.547619 0.0000 BFGS: 210 15:09:56 -476.547619 0.0000 BFGS: 211 15:09:56 -476.547619 0.0000 BFGS: 212 15:09:57 -476.547620 0.0000 BFGS: 213 15:09:57 -476.547619 0.0000 BFGS: 214 15:09:57 -476.547619 0.0000 BFGS: 215 15:09:57 -476.547619 0.0000 BFGS: 216 15:09:58 -476.547619 0.0000 BFGS: 217 15:09:58 -476.547620 0.0000 BFGS: 218 15:09:58 -476.547619 0.0000 BFGS: 219 15:09:58 -476.547619 0.0000 BFGS: 220 15:09:58 -476.547620 0.0000 BFGS: 221 15:09:59 -476.547619 0.0000 BFGS: 222 15:09:59 -476.547619 0.0000 BFGS: 223 15:09:59 -476.547619 0.0000 BFGS: 224 15:09:59 -476.547619 0.0000 BFGS: 225 15:09:59 -476.547619 0.0000 BFGS: 226 15:09:59 -476.547620 0.0000 BFGS: 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0.0000 BFGS: 3567 15:14:41 -476.547619 0.0000 BFGS: 3568 15:14:41 -476.547619 0.0000 BFGS: 3569 15:14:41 -476.547619 0.0000 BFGS: 3570 15:14:41 -476.547619 0.0000 BFGS: 3571 15:14:41 -476.547619 0.0000 BFGS: 3572 15:14:41 -476.547619 0.0000 BFGS: 3573 15:14:41 -476.547619 0.0000 BFGS: 3574 15:14:41 -476.547619 0.0000 BFGS: 3575 15:14:41 -476.547619 0.0000 BFGS: 3576 15:14:41 -476.547619 0.0000 BFGS: 3577 15:14:41 -476.547619 0.0000 BFGS: 3578 15:14:41 -476.547619 0.0000 BFGS: 3579 15:14:41 -476.547620 0.0000 BFGS: 3580 15:14:41 -476.547619 0.0000 BFGS: 3581 15:14:41 -476.547619 0.0000 BFGS: 3582 15:14:41 -476.547619 0.0000 BFGS: 3583 15:14:42 -476.547619 0.0000 BFGS: 3584 15:14:42 -476.547619 0.0000 BFGS: 3585 15:14:42 -476.547619 0.0000 BFGS: 3586 15:14:42 -476.547619 0.0000 BFGS: 3587 15:14:42 -476.547619 0.0000 BFGS: 3588 15:14:42 -476.547619 0.0000 BFGS: 3589 15:14:42 -476.547619 0.0000 BFGS: 3590 15:14:42 -476.547619 0.0000 BFGS: 3591 15:14:42 -476.547619 0.0000 BFGS: 3592 15:14:42 -476.547619 0.0000 BFGS: 3593 15:14:42 -476.547619 0.0000 BFGS: 3594 15:14:42 -476.547619 0.0000 BFGS: 3595 15:14:42 -476.547619 0.0000 BFGS: 3596 15:14:42 -476.547619 0.0000 BFGS: 3597 15:14:42 -476.547619 0.0000 BFGS: 3598 15:14:42 -476.547619 0.0000 BFGS: 3599 15:14:42 -476.547619 0.0000 BFGS: 3600 15:14:42 -476.547619 0.0000 BFGS: 3601 15:14:42 -476.547619 0.0000 BFGS: 3602 15:14:43 -476.547619 0.0000 BFGS: 3603 15:14:43 -476.547619 0.0000 BFGS: 3604 15:14:43 -476.547619 0.0000 BFGS: 3605 15:14:43 -476.547619 0.0000 BFGS: 3606 15:14:43 -476.547619 0.0000 BFGS: 3607 15:14:43 -476.547619 0.0000 BFGS: 3608 15:14:43 -476.547619 0.0000 BFGS: 3609 15:14:43 -476.547619 0.0000 BFGS: 3610 15:14:43 -476.547619 0.0000 BFGS: 3611 15:14:43 -476.547619 0.0000 BFGS: 3612 15:14:43 -476.547619 0.0000 BFGS: 3613 15:14:43 -476.547619 0.0000 BFGS: 3614 15:14:43 -476.547619 0.0000 BFGS: 3615 15:14:43 -476.547619 0.0000 Minimization converged after 3615 steps. Maximum force component: 6.843070300018803e-09 eV/Angstrom Maximum stress component: 5.140970669238071e-11 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', '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 = [[0.00000000e+00 6.51530560e-01 3.90354698e-01] [0.00000000e+00 3.48469440e-01 8.90354698e-01] [5.00000000e-01 1.51530560e-01 3.90354698e-01] [5.00000000e-01 8.48469440e-01 8.90354698e-01] [0.00000000e+00 6.90963332e-01 8.95800395e-01] [0.00000000e+00 3.09036668e-01 3.95800395e-01] [5.00000000e-01 1.90963332e-01 8.95800395e-01] [5.00000000e-01 8.09036668e-01 3.95800395e-01] [7.30785752e-01 9.73692182e-01 5.42628785e-01] [2.69214248e-01 2.63078184e-02 4.26287854e-02] [7.30785752e-01 2.63078184e-02 4.26287854e-02] [2.69214248e-01 9.73692182e-01 5.42628785e-01] [2.30785752e-01 4.73692182e-01 5.42628785e-01] [7.69214248e-01 5.26307818e-01 4.26287854e-02] [2.30785752e-01 5.26307818e-01 4.26287854e-02] [7.69214248e-01 4.73692182e-01 5.42628785e-01] [7.69227207e-01 1.20993282e-01 6.33487388e-01] [2.30772793e-01 8.79006718e-01 1.33487388e-01] [7.69227207e-01 8.79006718e-01 1.33487388e-01] [2.30772793e-01 1.20993282e-01 6.33487388e-01] [2.69227207e-01 6.20993282e-01 6.33487388e-01] [7.30772793e-01 3.79006718e-01 1.33487388e-01] [2.69227207e-01 3.79006718e-01 1.33487388e-01] [7.30772793e-01 6.20993282e-01 6.33487388e-01] [5.95669235e-01 6.87968048e-02 7.24848074e-01] [4.04330765e-01 9.31203195e-01 2.24848074e-01] [5.95669235e-01 9.31203195e-01 2.24848074e-01] [4.04330765e-01 6.87968048e-02 7.24848074e-01] [9.56692347e-02 5.68796805e-01 7.24848074e-01] [9.04330765e-01 4.31203195e-01 2.24848074e-01] [9.56692347e-02 4.31203195e-01 2.24848074e-01] [9.04330765e-01 5.68796805e-01 7.24848074e-01] [2.71649666e-01 7.59170177e-01 4.19039818e-01] [7.28350334e-01 2.40829823e-01 9.19039818e-01] [2.71649666e-01 2.40829823e-01 9.19039818e-01] [7.28350334e-01 7.59170177e-01 4.19039818e-01] [7.71649666e-01 2.59170177e-01 4.19039818e-01] [2.28350334e-01 7.40829823e-01 9.19039818e-01] [7.71649666e-01 7.40829823e-01 9.19039818e-01] [2.28350334e-01 2.59170177e-01 4.19039818e-01] [5.94620043e-01 2.74690940e-01 2.54995709e-01] [4.05379957e-01 7.25309060e-01 7.54995709e-01] [5.94620043e-01 7.25309060e-01 7.54995709e-01] [4.05379957e-01 2.74690940e-01 2.54995709e-01] [9.46200432e-02 7.74690940e-01 2.54995709e-01] [9.05379957e-01 2.25309060e-01 7.54995709e-01] [9.46200432e-02 2.25309060e-01 7.54995709e-01] [9.05379957e-01 7.74690940e-01 2.54995709e-01] [7.09571590e-37 7.23911082e-01 1.93381725e-01] [4.76686561e-38 2.76088918e-01 6.93381725e-01] [5.00000000e-01 2.23911082e-01 1.93381725e-01] [5.00000000e-01 7.76088918e-01 6.93381725e-01] [0.00000000e+00 6.20385144e-01 6.89022423e-01] [0.00000000e+00 3.79614856e-01 1.89022423e-01] [5.00000000e-01 1.20385144e-01 6.89022423e-01] [5.00000000e-01 8.79614856e-01 1.89022423e-01] [7.09128025e-01 4.66523041e-02 7.35041283e-01] [2.90871975e-01 9.53347696e-01 2.35041283e-01] [7.09128025e-01 9.53347696e-01 2.35041283e-01] [2.90871975e-01 4.66523041e-02 7.35041283e-01] [2.09128025e-01 5.46652304e-01 7.35041283e-01] [7.90871975e-01 4.53347696e-01 2.35041283e-01] [2.09128025e-01 4.53347696e-01 2.35041283e-01] [7.90871975e-01 5.46652304e-01 7.35041283e-01] [2.94148514e-01 7.10443446e-01 6.80678866e-01] [7.05851486e-01 2.89556554e-01 1.80678866e-01] [2.94148514e-01 2.89556554e-01 1.80678866e-01] [7.05851486e-01 7.10443446e-01 6.80678866e-01] [7.94148514e-01 2.10443446e-01 6.80678866e-01] [2.05851486e-01 7.89556554e-01 1.80678866e-01] [7.94148514e-01 7.89556554e-01 1.80678866e-01] [2.05851486e-01 2.10443446e-01 6.80678866e-01]] cellpar = Cell([13.637317912863333, 17.126264456569597, 4.994780207364915]) forces = [[ 0.00000000e+00 2.62609046e-09 -6.01039965e-10] [ 0.00000000e+00 -2.62609046e-09 -6.01039965e-10] [ 0.00000000e+00 2.62609046e-09 -6.01039965e-10] [ 0.00000000e+00 -2.62609046e-09 -6.01039965e-10] [ 0.00000000e+00 6.77076251e-10 2.13877246e-09] [ 0.00000000e+00 -6.77076251e-10 2.13877246e-09] [ 0.00000000e+00 6.77076251e-10 2.13877246e-09] [ 0.00000000e+00 -6.77076251e-10 2.13877246e-09] [ 1.28333611e-09 -3.23512345e-10 3.45632148e-10] [-1.28333611e-09 3.23512345e-10 3.45632148e-10] [ 1.28333611e-09 3.23512345e-10 3.45632148e-10] [-1.28333611e-09 -3.23512345e-10 3.45632148e-10] [ 1.28333611e-09 -3.23512345e-10 3.45632148e-10] [-1.28333611e-09 3.23512345e-10 3.45632148e-10] [ 1.28333611e-09 3.23512345e-10 3.45632148e-10] [-1.28333611e-09 -3.23512345e-10 3.45632148e-10] [ 9.26902810e-10 1.22182112e-09 6.38638555e-10] [-9.26902810e-10 -1.22182112e-09 6.38638555e-10] [ 9.26902810e-10 -1.22182112e-09 6.38638555e-10] [-9.26902810e-10 1.22182112e-09 6.38638555e-10] [ 9.26902810e-10 1.22182112e-09 6.38638555e-10] [-9.26902810e-10 -1.22182112e-09 6.38638555e-10] [ 9.26902810e-10 -1.22182112e-09 6.38638555e-10] [-9.26902810e-10 1.22182112e-09 6.38638555e-10] [ 1.19668892e-09 -9.31323404e-10 3.67882672e-11] [-1.19668892e-09 9.31323404e-10 3.67882672e-11] [ 1.19668892e-09 9.31323404e-10 3.67882672e-11] [-1.19668892e-09 -9.31323404e-10 3.67882672e-11] [ 1.19668892e-09 -9.31323404e-10 3.67882672e-11] [-1.19668892e-09 9.31323404e-10 3.67882672e-11] [ 1.19668892e-09 9.31323404e-10 3.67882672e-11] [-1.19668892e-09 -9.31323404e-10 3.67882672e-11] [-1.39429251e-09 -6.16023736e-10 2.42963901e-10] [ 1.39429251e-09 6.16023736e-10 2.42963901e-10] [-1.39429251e-09 6.16023736e-10 2.42963901e-10] [ 1.39429251e-09 -6.16023736e-10 2.42963901e-10] [-1.39429251e-09 -6.16023736e-10 2.42963901e-10] [ 1.39429251e-09 6.16023736e-10 2.42963901e-10] [-1.39429251e-09 6.16023736e-10 2.42963901e-10] [ 1.39429251e-09 -6.16023736e-10 2.42963901e-10] [ 1.31655853e-10 1.57278051e-09 1.55843325e-10] [-1.31655853e-10 -1.57278051e-09 1.55843325e-10] [ 1.31655853e-10 -1.57278051e-09 1.55843325e-10] [-1.31655853e-10 1.57278051e-09 1.55843325e-10] [ 1.31655853e-10 1.57278051e-09 1.55843325e-10] [-1.31655853e-10 -1.57278051e-09 1.55843325e-10] [ 1.31655853e-10 -1.57278051e-09 1.55843325e-10] [-1.31655853e-10 1.57278051e-09 1.55843325e-10] [ 0.00000000e+00 -6.84307030e-09 -2.37561671e-09] [ 0.00000000e+00 6.84307030e-09 -2.37561671e-09] [ 0.00000000e+00 -6.84307030e-09 -2.37561671e-09] [ 0.00000000e+00 6.84307030e-09 -2.37561671e-09] [ 0.00000000e+00 2.81154518e-09 7.35693465e-10] [ 0.00000000e+00 -2.81154518e-09 7.35693465e-10] [ 0.00000000e+00 2.81154518e-09 7.35693465e-10] [ 0.00000000e+00 -2.81154518e-09 7.35693465e-10] [-1.86896870e-09 1.67741663e-09 -6.94476188e-10] [ 1.86896870e-09 -1.67741663e-09 -6.94476188e-10] [-1.86896870e-09 -1.67741663e-09 -6.94476188e-10] [ 1.86896870e-09 1.67741663e-09 -6.94476188e-10] [-1.86896870e-09 1.67741663e-09 -6.94476188e-10] [ 1.86896870e-09 -1.67741663e-09 -6.94476188e-10] [-1.86896870e-09 -1.67741663e-09 -6.94476188e-10] [ 1.86896870e-09 1.67741663e-09 -6.94476188e-10] [-3.39045825e-09 5.81997186e-10 -6.74301299e-10] [ 3.39045825e-09 -5.81997186e-10 -6.74301299e-10] [-3.39045825e-09 -5.81997186e-10 -6.74301299e-10] [ 3.39045825e-09 5.81997186e-10 -6.74301299e-10] [-3.39045825e-09 5.81997186e-10 -6.74301299e-10] [ 3.39045825e-09 -5.81997186e-10 -6.74301299e-10] [-3.39045825e-09 -5.81997186e-10 -6.74301299e-10] [ 3.39045825e-09 5.81997186e-10 -6.74301299e-10]] stress = [4.05879643e-12 4.46007009e-11 5.14097067e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.522703834272241 =============================================== 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