element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP12_92_b_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.0168', '1.3894714', '0.30283022', '0.23778777', '0.11033928', '0.18216985'] Parameter values for parameter set 1: ['5.1391', '1.4015489', '0.28644073', '0.24374505', '0.078395954', '0.16640477'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.23778777 0.11033928 0.18216985] [0.30283022 0.30283022 0. ]] spacegroup = 92 cell = [[5.0168, 0, 0], [0, 5.0168, 0], [0, 0, 6.9707]] ========================================= Step Time Energy fmax BFGS: 0 12:58:37 -164.765363 0.5588 BFGS: 1 12:58:37 -164.811557 0.4215 BFGS: 2 12:58:37 -164.883107 0.1144 BFGS: 3 12:58:38 -164.884510 0.1022 BFGS: 4 12:58:38 -164.891221 0.1086 BFGS: 5 12:58:38 -164.893194 0.1437 BFGS: 6 12:58:38 -164.894065 0.1575 BFGS: 7 12:58:38 -164.894974 0.1631 BFGS: 8 12:58:38 -164.897298 0.1664 BFGS: 9 12:58:38 -164.904596 0.1802 BFGS: 10 12:58:38 -164.910057 0.2208 BFGS: 11 12:58:38 -164.915026 0.2333 BFGS: 12 12:58:38 -164.920167 0.2262 BFGS: 13 12:58:38 -164.928766 0.2049 BFGS: 14 12:58:38 -164.934700 0.1739 BFGS: 15 12:58:38 -164.939372 0.1365 BFGS: 16 12:58:38 -164.944190 0.0977 BFGS: 17 12:58:38 -164.946519 0.0692 BFGS: 18 12:58:38 -164.948756 0.0460 BFGS: 19 12:58:38 -164.949184 0.0371 BFGS: 20 12:58:38 -164.949399 0.0283 BFGS: 21 12:58:38 -164.949585 0.0145 BFGS: 22 12:58:38 -164.949620 0.0178 BFGS: 23 12:58:38 -164.949649 0.0204 BFGS: 24 12:58:38 -164.949701 0.0234 BFGS: 25 12:58:38 -164.949869 0.0328 BFGS: 26 12:58:38 -164.950179 0.0441 BFGS: 27 12:58:38 -164.950642 0.0403 BFGS: 28 12:58:38 -164.950861 0.0199 BFGS: 29 12:58:38 -164.950892 0.0043 BFGS: 30 12:58:38 -164.950898 0.0003 BFGS: 31 12:58:38 -164.950896 0.0000 BFGS: 32 12:58:38 -164.950903 0.0000 BFGS: 33 12:58:38 -164.950903 0.0000 BFGS: 34 12:58:38 -164.950899 0.0000 BFGS: 35 12:58:38 -164.950899 0.0000 BFGS: 36 12:58:38 -164.950899 0.0000 BFGS: 37 12:58:38 -164.950898 0.0000 BFGS: 38 12:58:38 -164.950899 0.0000 BFGS: 39 12:58:38 -164.950899 0.0000 BFGS: 40 12:58:38 -164.950898 0.0000 BFGS: 41 12:58:38 -164.950897 0.0000 BFGS: 42 12:58:38 -164.950898 0.0000 BFGS: 43 12:58:38 -164.950888 0.0000 BFGS: 44 12:58:38 -164.950896 0.0000 BFGS: 45 12:58:38 -164.950908 0.0000 BFGS: 46 12:58:38 -164.950889 0.0000 BFGS: 47 12:58:38 -164.950905 0.0000 BFGS: 48 12:58:38 -164.950907 0.0000 BFGS: 49 12:58:38 -164.950902 0.0000 BFGS: 50 12:58:38 -164.950908 0.0000 BFGS: 51 12:58:38 -164.950899 0.0000 BFGS: 52 12:58:38 -164.950902 0.0000 BFGS: 53 12:58:38 -164.950901 0.0000 BFGS: 54 12:58:38 -164.950906 0.0000 BFGS: 55 12:58:38 -164.950901 0.0000 BFGS: 56 12:58:38 -164.950890 0.0000 BFGS: 57 12:58:38 -164.950899 0.0000 BFGS: 58 12:58:38 -164.950896 0.0000 BFGS: 59 12:58:38 -164.950903 0.0000 BFGS: 60 12:58:38 -164.950896 0.0000 BFGS: 61 12:58:38 -164.950896 0.0000 BFGS: 62 12:58:38 -164.950897 0.0000 BFGS: 63 12:58:38 -164.950896 0.0000 BFGS: 64 12:58:38 -164.950897 0.0000 BFGS: 65 12:58:38 -164.950896 0.0000 BFGS: 66 12:58:38 -164.950886 0.0000 BFGS: 67 12:58:38 -164.950901 0.0000 BFGS: 68 12:58:38 -164.950897 0.0000 BFGS: 69 12:58:38 -164.950898 0.0000 BFGS: 70 12:58:38 -164.950889 0.0000 BFGS: 71 12:58:38 -164.950888 0.0000 BFGS: 72 12:58:38 -164.950892 0.0001 BFGS: 73 12:58:38 -164.950887 0.0000 BFGS: 74 12:58:38 -164.950904 0.0000 BFGS: 75 12:58:38 -164.950902 0.0001 BFGS: 76 12:58:38 -164.950899 0.0000 BFGS: 77 12:58:38 -164.950903 0.0000 BFGS: 78 12:58:38 -164.950904 0.0000 BFGS: 79 12:58:38 -164.950886 0.0000 BFGS: 80 12:58:38 -164.950900 0.0000 BFGS: 81 12:58:38 -164.950903 0.0000 BFGS: 82 12:58:38 -164.950899 0.0000 BFGS: 83 12:58:38 -164.950903 0.0000 BFGS: 84 12:58:38 -164.950901 0.0000 BFGS: 85 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0.0000 BFGS: 112 12:58:38 -164.950895 0.0000 BFGS: 113 12:58:38 -164.950904 0.0003 BFGS: 114 12:58:38 -164.950892 0.0001 BFGS: 115 12:58:38 -164.950904 0.0000 BFGS: 116 12:58:38 -164.950899 0.0000 BFGS: 117 12:58:38 -164.950902 0.0000 BFGS: 118 12:58:38 -164.950903 0.0000 BFGS: 119 12:58:38 -164.950901 0.0000 BFGS: 120 12:58:38 -164.950906 0.0000 BFGS: 121 12:58:38 -164.950901 0.0000 BFGS: 122 12:58:38 -164.950907 0.0000 BFGS: 123 12:58:38 -164.950900 0.0000 BFGS: 124 12:58:38 -164.950892 0.0000 BFGS: 125 12:58:38 -164.950901 0.0000 BFGS: 126 12:58:38 -164.950890 0.0000 BFGS: 127 12:58:38 -164.950899 0.0000 BFGS: 128 12:58:38 -164.950902 0.0000 BFGS: 129 12:58:38 -164.950899 0.0000 BFGS: 130 12:58:38 -164.950889 0.0000 BFGS: 131 12:58:38 -164.950901 0.0000 BFGS: 132 12:58:38 -164.950892 0.0000 BFGS: 133 12:58:38 -164.950899 0.0000 BFGS: 134 12:58:38 -164.950899 0.0000 BFGS: 135 12:58:38 -164.950900 0.0000 BFGS: 136 12:58:38 -164.950901 0.0000 BFGS: 137 12:58:38 -164.950891 0.0000 BFGS: 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0.0000 BFGS: 9932 13:03:04 -164.950888 0.0000 BFGS: 9933 13:03:04 -164.950897 0.0000 BFGS: 9934 13:03:04 -164.950897 0.0000 BFGS: 9935 13:03:04 -164.950897 0.0000 BFGS: 9936 13:03:04 -164.950898 0.0000 BFGS: 9937 13:03:05 -164.950898 0.0000 BFGS: 9938 13:03:05 -164.950898 0.0000 BFGS: 9939 13:03:05 -164.950898 0.0000 BFGS: 9940 13:03:05 -164.950898 0.0000 BFGS: 9941 13:03:05 -164.950898 0.0000 BFGS: 9942 13:03:05 -164.950897 0.0000 BFGS: 9943 13:03:05 -164.950897 0.0000 BFGS: 9944 13:03:05 -164.950897 0.0000 BFGS: 9945 13:03:05 -164.950897 0.0000 BFGS: 9946 13:03:05 -164.950897 0.0000 BFGS: 9947 13:03:05 -164.950897 0.0000 BFGS: 9948 13:03:05 -164.950897 0.0000 BFGS: 9949 13:03:05 -164.950897 0.0000 BFGS: 9950 13:03:05 -164.950897 0.0000 BFGS: 9951 13:03:05 -164.950897 0.0000 BFGS: 9952 13:03:05 -164.950896 0.0000 BFGS: 9953 13:03:05 -164.950902 0.0000 BFGS: 9954 13:03:05 -164.950896 0.0000 BFGS: 9955 13:03:05 -164.950901 0.0000 BFGS: 9956 13:03:05 -164.950896 0.0000 BFGS: 9957 13:03:05 -164.950897 0.0000 BFGS: 9958 13:03:05 -164.950888 0.0000 BFGS: 9959 13:03:05 -164.950897 0.0000 BFGS: 9960 13:03:05 -164.950897 0.0000 BFGS: 9961 13:03:05 -164.950887 0.0000 BFGS: 9962 13:03:05 -164.950897 0.0000 BFGS: 9963 13:03:05 -164.950897 0.0000 BFGS: 9964 13:03:05 -164.950897 0.0000 BFGS: 9965 13:03:05 -164.950897 0.0000 BFGS: 9966 13:03:05 -164.950897 0.0000 BFGS: 9967 13:03:05 -164.950897 0.0000 BFGS: 9968 13:03:05 -164.950897 0.0000 BFGS: 9969 13:03:05 -164.950897 0.0000 BFGS: 9970 13:03:05 -164.950897 0.0000 BFGS: 9971 13:03:05 -164.950897 0.0000 BFGS: 9972 13:03:05 -164.950888 0.0000 BFGS: 9973 13:03:05 -164.950897 0.0000 BFGS: 9974 13:03:05 -164.950897 0.0000 BFGS: 9975 13:03:05 -164.950897 0.0000 BFGS: 9976 13:03:05 -164.950897 0.0000 BFGS: 9977 13:03:06 -164.950897 0.0000 BFGS: 9978 13:03:06 -164.950897 0.0000 BFGS: 9979 13:03:06 -164.950897 0.0000 BFGS: 9980 13:03:06 -164.950897 0.0000 BFGS: 9981 13:03:06 -164.950888 0.0000 BFGS: 9982 13:03:06 -164.950887 0.0000 BFGS: 9983 13:03:06 -164.950897 0.0000 BFGS: 9984 13:03:06 -164.950897 0.0000 BFGS: 9985 13:03:06 -164.950897 0.0000 BFGS: 9986 13:03:06 -164.950898 0.0000 BFGS: 9987 13:03:06 -164.950898 0.0000 BFGS: 9988 13:03:06 -164.950898 0.0000 BFGS: 9989 13:03:06 -164.950898 0.0000 BFGS: 9990 13:03:06 -164.950898 0.0000 BFGS: 9991 13:03:06 -164.950898 0.0000 BFGS: 9992 13:03:06 -164.950898 0.0000 BFGS: 9993 13:03:06 -164.950898 0.0000 BFGS: 9994 13:03:06 -164.950898 0.0000 BFGS: 9995 13:03:06 -164.950888 0.0000 BFGS: 9996 13:03:06 -164.950888 0.0000 BFGS: 9997 13:03:06 -164.950897 0.0000 BFGS: 9998 13:03:06 -164.950888 0.0000 BFGS: 9999 13:03:06 -164.950897 0.0000 BFGS: 10000 13:03:06 -164.950897 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.975964454306033e-07 eV/Angstrom Maximum stress component: 4.7666473367271335e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.35627185e-01 1.24810397e-01 1.86776274e-01] [7.64372815e-01 8.75189603e-01 6.86776274e-01] [3.75189603e-01 7.35627185e-01 4.36776274e-01] [6.24810397e-01 2.64372815e-01 9.36776274e-01] [2.64372815e-01 6.24810397e-01 6.32237265e-02] [7.35627185e-01 3.75189603e-01 5.63223726e-01] [1.24810397e-01 2.35627185e-01 8.13223726e-01] [8.75189603e-01 7.64372815e-01 3.13223726e-01] [3.17659815e-01 3.17659815e-01 6.14915941e-31] [6.82340185e-01 6.82340185e-01 5.00000000e-01] [1.82340185e-01 8.17659815e-01 2.50000000e-01] [8.17659815e-01 1.82340185e-01 7.50000000e-01]] cellpar = Cell([[5.001713120789637, 1.5953762621857604e-36, -2.3678203034902115e-38], [-2.6556079919515327e-36, 5.001713120789637, -1.0936540348347971e-17], [3.739727509446326e-37, -1.5091761120281823e-17, 6.63362152703013]]) forces = [[-1.89578204e-09 1.97596445e-07 -8.53615185e-08] [ 1.89578204e-09 -1.97596445e-07 -8.53615185e-08] [-1.97596445e-07 -1.89578204e-09 -8.53615185e-08] [ 1.97596445e-07 1.89578204e-09 -8.53615185e-08] [ 1.89578204e-09 1.97596445e-07 8.53615185e-08] [-1.89578204e-09 -1.97596445e-07 8.53615185e-08] [ 1.97596445e-07 -1.89578204e-09 8.53615185e-08] [-1.97596445e-07 1.89578204e-09 8.53615185e-08] [-2.61859756e-08 -2.61859756e-08 -1.36053618e-21] [ 2.61859756e-08 2.61859756e-08 -2.54823692e-21] [ 2.61859756e-08 -2.61859756e-08 5.72571782e-26] [-2.61859756e-08 2.61859756e-08 -5.72571782e-26]] stress = [-2.66486874e-08 -2.66486874e-08 4.76664734e-08 8.35369049e-24 6.22911702e-45 6.68875836e-60] energy per atom = -13.745908117426625 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.24374505 0.07839595 0.16640477] [0.28644073 0.28644073 0. ]] spacegroup = 92 cell = [[5.1391, 0, 0], [0, 5.1391, 0], [0, 0, 7.2027]] ========================================= Step Time Energy fmax BFGS: 0 13:03:09 -164.676473 0.5650 BFGS: 1 13:03:09 -164.699997 0.3431 BFGS: 2 13:03:09 -164.744953 0.1204 BFGS: 3 13:03:09 -164.746607 0.0935 BFGS: 4 13:03:09 -164.749944 0.1128 BFGS: 5 13:03:09 -164.754766 0.1534 BFGS: 6 13:03:09 -164.759588 0.1519 BFGS: 7 13:03:09 -164.763001 0.2188 BFGS: 8 13:03:09 -164.766513 0.2716 BFGS: 9 13:03:09 -164.773249 0.3270 BFGS: 10 13:03:09 -164.784118 0.3734 BFGS: 11 13:03:09 -164.795589 0.3969 BFGS: 12 13:03:09 -164.809004 0.4081 BFGS: 13 13:03:09 -164.821689 0.4101 BFGS: 14 13:03:09 -164.834522 0.4049 BFGS: 15 13:03:09 -164.847536 0.3958 BFGS: 16 13:03:09 -164.861121 0.3859 BFGS: 17 13:03:10 -164.876394 0.3694 BFGS: 18 13:03:10 -164.888978 0.3476 BFGS: 19 13:03:10 -164.900793 0.3209 BFGS: 20 13:03:10 -164.910882 0.2893 BFGS: 21 13:03:10 -164.921483 0.2530 BFGS: 22 13:03:10 -164.933352 0.2120 BFGS: 23 13:03:10 -164.940287 0.1674 BFGS: 24 13:03:10 -164.946330 0.1165 BFGS: 25 13:03:10 -164.949914 0.0582 BFGS: 26 13:03:10 -164.950451 0.0227 BFGS: 27 13:03:10 -164.950534 0.0158 BFGS: 28 13:03:10 -164.950619 0.0124 BFGS: 29 13:03:10 -164.950631 0.0112 BFGS: 30 13:03:10 -164.950655 0.0116 BFGS: 31 13:03:10 -164.950679 0.0132 BFGS: 32 13:03:10 -164.950684 0.0128 BFGS: 33 13:03:10 -164.950725 0.0114 BFGS: 34 13:03:10 -164.950779 0.0151 BFGS: 35 13:03:10 -164.950900 0.0164 BFGS: 36 13:03:10 -164.950974 0.0117 BFGS: 37 13:03:10 -164.950875 0.0041 BFGS: 38 13:03:10 -164.950892 0.0005 BFGS: 39 13:03:10 -164.950899 0.0000 BFGS: 40 13:03:10 -164.950904 0.0000 BFGS: 41 13:03:10 -164.950893 0.0000 BFGS: 42 13:03:10 -164.950900 0.0002 BFGS: 43 13:03:10 -164.950902 0.0000 BFGS: 44 13:03:10 -164.950901 0.0000 BFGS: 45 13:03:10 -164.950889 0.0000 BFGS: 46 13:03:10 -164.950905 0.0001 BFGS: 47 13:03:10 -164.950899 0.0000 BFGS: 48 13:03:10 -164.950898 0.0000 BFGS: 49 13:03:10 -164.950888 0.0000 BFGS: 50 13:03:10 -164.950901 0.0000 BFGS: 51 13:03:10 -164.950901 0.0000 BFGS: 52 13:03:11 -164.950898 0.0000 BFGS: 53 13:03:11 -164.950889 0.0000 BFGS: 54 13:03:11 -164.950896 0.0000 BFGS: 55 13:03:11 -164.950896 0.0000 BFGS: 56 13:03:11 -164.950887 0.0000 BFGS: 57 13:03:11 -164.950900 0.0000 BFGS: 58 13:03:11 -164.950897 0.0000 BFGS: 59 13:03:11 -164.950898 0.0000 BFGS: 60 13:03:11 -164.950897 0.0000 BFGS: 61 13:03:11 -164.950900 0.0000 BFGS: 62 13:03:11 -164.950896 0.0000 BFGS: 63 13:03:11 -164.950896 0.0000 BFGS: 64 13:03:11 -164.950901 0.0000 BFGS: 65 13:03:11 -164.950896 0.0000 BFGS: 66 13:03:11 -164.950895 0.0000 BFGS: 67 13:03:11 -164.950902 0.0000 BFGS: 68 13:03:11 -164.950900 0.0000 BFGS: 69 13:03:11 -164.950897 0.0000 BFGS: 70 13:03:11 -164.950899 0.0000 BFGS: 71 13:03:11 -164.950901 0.0000 BFGS: 72 13:03:11 -164.950896 0.0000 BFGS: 73 13:03:11 -164.950901 0.0000 BFGS: 74 13:03:11 -164.950896 0.0000 BFGS: 75 13:03:11 -164.950887 0.0000 BFGS: 76 13:03:11 -164.950898 0.0000 BFGS: 77 13:03:11 -164.950898 0.0000 BFGS: 78 13:03:11 -164.950887 0.0000 BFGS: 79 13:03:11 -164.950900 0.0000 BFGS: 80 13:03:11 -164.950900 0.0000 BFGS: 81 13:03:11 -164.950898 0.0000 BFGS: 82 13:03:11 -164.950900 0.0000 BFGS: 83 13:03:11 -164.950900 0.0000 BFGS: 84 13:03:11 -164.950899 0.0000 BFGS: 85 13:03:11 -164.950900 0.0000 BFGS: 86 13:03:12 -164.950901 0.0000 BFGS: 87 13:03:12 -164.950901 0.0000 BFGS: 88 13:03:12 -164.950890 0.0000 BFGS: 89 13:03:12 -164.950906 0.0000 BFGS: 90 13:03:12 -164.950906 0.0000 BFGS: 91 13:03:12 -164.950905 0.0000 BFGS: 92 13:03:12 -164.950894 0.0000 BFGS: 93 13:03:12 -164.950895 0.0000 BFGS: 94 13:03:12 -164.950898 0.0000 BFGS: 95 13:03:12 -164.950902 0.0000 BFGS: 96 13:03:12 -164.950889 0.0000 BFGS: 97 13:03:12 -164.950904 0.0000 BFGS: 98 13:03:12 -164.950903 0.0000 BFGS: 99 13:03:12 -164.950897 0.0000 BFGS: 100 13:03:12 -164.950897 0.0000 BFGS: 101 13:03:12 -164.950886 0.0000 BFGS: 102 13:03:12 -164.950901 0.0000 BFGS: 103 13:03:12 -164.950908 0.0000 BFGS: 104 13:03:12 -164.950901 0.0000 BFGS: 105 13:03:12 -164.950897 0.0000 BFGS: 106 13:03:12 -164.950898 0.0000 BFGS: 107 13:03:12 -164.950898 0.0000 BFGS: 108 13:03:12 -164.950899 0.0000 BFGS: 109 13:03:12 -164.950900 0.0000 BFGS: 110 13:03:12 -164.950898 0.0000 BFGS: 111 13:03:12 -164.950890 0.0000 BFGS: 112 13:03:12 -164.950899 0.0000 BFGS: 113 13:03:12 -164.950899 0.0000 BFGS: 114 13:03:12 -164.950898 0.0000 BFGS: 115 13:03:12 -164.950898 0.0000 BFGS: 116 13:03:12 -164.950898 0.0000 BFGS: 117 13:03:12 -164.950898 0.0000 BFGS: 118 13:03:13 -164.950898 0.0000 BFGS: 119 13:03:13 -164.950899 0.0000 BFGS: 120 13:03:13 -164.950898 0.0000 BFGS: 121 13:03:13 -164.950898 0.0000 BFGS: 122 13:03:13 -164.950890 0.0000 BFGS: 123 13:03:13 -164.950897 0.0000 BFGS: 124 13:03:13 -164.950899 0.0000 BFGS: 125 13:03:13 -164.950899 0.0000 BFGS: 126 13:03:13 -164.950889 0.0000 BFGS: 127 13:03:13 -164.950890 0.0000 BFGS: 128 13:03:13 -164.950900 0.0000 BFGS: 129 13:03:13 -164.950899 0.0000 BFGS: 130 13:03:13 -164.950900 0.0000 BFGS: 131 13:03:13 -164.950900 0.0000 BFGS: 132 13:03:13 -164.950900 0.0000 BFGS: 133 13:03:13 -164.950900 0.0000 BFGS: 134 13:03:13 -164.950900 0.0000 BFGS: 135 13:03:13 -164.950890 0.0000 BFGS: 136 13:03:13 -164.950900 0.0000 BFGS: 137 13:03:13 -164.950890 0.0000 BFGS: 138 13:03:13 -164.950899 0.0000 BFGS: 139 13:03:13 -164.950900 0.0000 BFGS: 140 13:03:13 -164.950900 0.0000 BFGS: 141 13:03:13 -164.950899 0.0000 BFGS: 142 13:03:13 -164.950900 0.0000 BFGS: 143 13:03:13 -164.950900 0.0000 BFGS: 144 13:03:13 -164.950899 0.0000 BFGS: 145 13:03:14 -164.950900 0.0000 BFGS: 146 13:03:14 -164.950899 0.0000 BFGS: 147 13:03:14 -164.950899 0.0000 BFGS: 148 13:03:14 -164.950899 0.0000 BFGS: 149 13:03:14 -164.950899 0.0000 BFGS: 150 13:03:14 -164.950899 0.0000 BFGS: 151 13:03:14 -164.950899 0.0000 BFGS: 152 13:03:14 -164.950890 0.0000 BFGS: 153 13:03:14 -164.950900 0.0000 BFGS: 154 13:03:14 -164.950900 0.0000 BFGS: 155 13:03:14 -164.950900 0.0000 BFGS: 156 13:03:14 -164.950900 0.0000 BFGS: 157 13:03:14 -164.950900 0.0000 BFGS: 158 13:03:14 -164.950900 0.0000 BFGS: 159 13:03:14 -164.950890 0.0000 BFGS: 160 13:03:14 -164.950899 0.0000 BFGS: 161 13:03:14 -164.950899 0.0000 BFGS: 162 13:03:14 -164.950890 0.0000 BFGS: 163 13:03:14 -164.950899 0.0000 BFGS: 164 13:03:14 -164.950900 0.0000 BFGS: 165 13:03:14 -164.950899 0.0000 BFGS: 166 13:03:14 -164.950899 0.0000 BFGS: 167 13:03:14 -164.950900 0.0000 BFGS: 168 13:03:14 -164.950899 0.0000 BFGS: 169 13:03:14 -164.950899 0.0000 BFGS: 170 13:03:14 -164.950890 0.0000 BFGS: 171 13:03:15 -164.950899 0.0000 BFGS: 172 13:03:15 -164.950900 0.0000 BFGS: 173 13:03:15 -164.950890 0.0000 BFGS: 174 13:03:15 -164.950900 0.0000 BFGS: 175 13:03:15 -164.950891 0.0000 BFGS: 176 13:03:15 -164.950891 0.0000 BFGS: 177 13:03:15 -164.950900 0.0000 BFGS: 178 13:03:15 -164.950891 0.0000 BFGS: 179 13:03:15 -164.950901 0.0000 BFGS: 180 13:03:15 -164.950892 0.0000 BFGS: 181 13:03:15 -164.950900 0.0000 BFGS: 182 13:03:15 -164.950900 0.0000 BFGS: 183 13:03:15 -164.950891 0.0000 BFGS: 184 13:03:15 -164.950900 0.0000 BFGS: 185 13:03:15 -164.950900 0.0000 BFGS: 186 13:03:15 -164.950890 0.0000 BFGS: 187 13:03:15 -164.950901 0.0000 BFGS: 188 13:03:15 -164.950900 0.0000 BFGS: 189 13:03:15 -164.950900 0.0000 BFGS: 190 13:03:15 -164.950890 0.0000 BFGS: 191 13:03:15 -164.950901 0.0000 BFGS: 192 13:03:15 -164.950891 0.0000 BFGS: 193 13:03:15 -164.950896 0.0000 BFGS: 194 13:03:15 -164.950902 0.0000 BFGS: 195 13:03:15 -164.950896 0.0000 BFGS: 196 13:03:15 -164.950893 0.0000 BFGS: 197 13:03:15 -164.950895 0.0000 BFGS: 198 13:03:15 -164.950902 0.0000 BFGS: 199 13:03:15 -164.950895 0.0000 BFGS: 200 13:03:16 -164.950902 0.0000 BFGS: 201 13:03:16 -164.950896 0.0000 BFGS: 202 13:03:16 -164.950901 0.0000 BFGS: 203 13:03:16 -164.950896 0.0000 BFGS: 204 13:03:16 -164.950901 0.0000 BFGS: 205 13:03:16 -164.950895 0.0000 BFGS: 206 13:03:16 -164.950902 0.0000 BFGS: 207 13:03:16 -164.950896 0.0000 BFGS: 208 13:03:16 -164.950901 0.0000 BFGS: 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13:07:34 -164.950901 0.0000 BFGS: 9823 13:07:34 -164.950901 0.0000 BFGS: 9824 13:07:34 -164.950892 0.0000 BFGS: 9825 13:07:34 -164.950903 0.0000 BFGS: 9826 13:07:34 -164.950902 0.0000 BFGS: 9827 13:07:34 -164.950901 0.0000 BFGS: 9828 13:07:34 -164.950902 0.0000 BFGS: 9829 13:07:34 -164.950902 0.0000 BFGS: 9830 13:07:34 -164.950896 0.0000 BFGS: 9831 13:07:34 -164.950902 0.0000 BFGS: 9832 13:07:34 -164.950891 0.0000 BFGS: 9833 13:07:34 -164.950893 0.0000 BFGS: 9834 13:07:34 -164.950893 0.0000 BFGS: 9835 13:07:35 -164.950902 0.0000 BFGS: 9836 13:07:35 -164.950901 0.0000 BFGS: 9837 13:07:35 -164.950901 0.0000 BFGS: 9838 13:07:35 -164.950902 0.0000 BFGS: 9839 13:07:35 -164.950901 0.0000 BFGS: 9840 13:07:35 -164.950902 0.0000 BFGS: 9841 13:07:35 -164.950901 0.0000 BFGS: 9842 13:07:35 -164.950901 0.0000 BFGS: 9843 13:07:35 -164.950903 0.0000 BFGS: 9844 13:07:35 -164.950901 0.0000 BFGS: 9845 13:07:35 -164.950902 0.0000 BFGS: 9846 13:07:35 -164.950901 0.0000 BFGS: 9847 13:07:35 -164.950901 0.0000 BFGS: 9848 13:07:35 -164.950906 0.0000 BFGS: 9849 13:07:35 -164.950901 0.0000 BFGS: 9850 13:07:35 -164.950902 0.0000 BFGS: 9851 13:07:35 -164.950896 0.0000 BFGS: 9852 13:07:35 -164.950892 0.0000 BFGS: 9853 13:07:35 -164.950902 0.0000 BFGS: 9854 13:07:35 -164.950903 0.0000 BFGS: 9855 13:07:35 -164.950902 0.0000 BFGS: 9856 13:07:35 -164.950901 0.0000 BFGS: 9857 13:07:35 -164.950902 0.0000 BFGS: 9858 13:07:35 -164.950892 0.0000 BFGS: 9859 13:07:35 -164.950903 0.0000 BFGS: 9860 13:07:35 -164.950902 0.0000 BFGS: 9861 13:07:35 -164.950902 0.0000 BFGS: 9862 13:07:35 -164.950902 0.0000 BFGS: 9863 13:07:35 -164.950906 0.0000 BFGS: 9864 13:07:35 -164.950901 0.0000 BFGS: 9865 13:07:35 -164.950902 0.0000 BFGS: 9866 13:07:35 -164.950906 0.0000 BFGS: 9867 13:07:35 -164.950900 0.0000 BFGS: 9868 13:07:35 -164.950895 0.0000 BFGS: 9869 13:07:35 -164.950901 0.0000 BFGS: 9870 13:07:35 -164.950901 0.0000 BFGS: 9871 13:07:35 -164.950900 0.0000 BFGS: 9872 13:07:35 -164.950904 0.0000 BFGS: 9873 13:07:35 -164.950890 0.0000 BFGS: 9874 13:07:35 -164.950901 0.0000 BFGS: 9875 13:07:35 -164.950892 0.0000 BFGS: 9876 13:07:35 -164.950892 0.0000 BFGS: 9877 13:07:35 -164.950903 0.0000 BFGS: 9878 13:07:35 -164.950902 0.0000 BFGS: 9879 13:07:35 -164.950903 0.0000 BFGS: 9880 13:07:35 -164.950901 0.0000 BFGS: 9881 13:07:35 -164.950902 0.0000 BFGS: 9882 13:07:35 -164.950906 0.0000 BFGS: 9883 13:07:35 -164.950901 0.0000 BFGS: 9884 13:07:35 -164.950906 0.0000 BFGS: 9885 13:07:35 -164.950900 0.0000 BFGS: 9886 13:07:35 -164.950905 0.0000 BFGS: 9887 13:07:35 -164.950891 0.0000 BFGS: 9888 13:07:35 -164.950901 0.0000 BFGS: 9889 13:07:35 -164.950901 0.0000 BFGS: 9890 13:07:35 -164.950906 0.0000 BFGS: 9891 13:07:36 -164.950891 0.0000 BFGS: 9892 13:07:36 -164.950901 0.0000 BFGS: 9893 13:07:36 -164.950901 0.0000 BFGS: 9894 13:07:36 -164.950896 0.0000 BFGS: 9895 13:07:36 -164.950901 0.0000 BFGS: 9896 13:07:36 -164.950901 0.0000 BFGS: 9897 13:07:36 -164.950901 0.0000 BFGS: 9898 13:07:36 -164.950905 0.0000 BFGS: 9899 13:07:36 -164.950900 0.0000 BFGS: 9900 13:07:36 -164.950904 0.0000 BFGS: 9901 13:07:36 -164.950901 0.0000 BFGS: 9902 13:07:36 -164.950905 0.0000 BFGS: 9903 13:07:36 -164.950890 0.0000 BFGS: 9904 13:07:36 -164.950901 0.0000 BFGS: 9905 13:07:36 -164.950905 0.0000 BFGS: 9906 13:07:36 -164.950901 0.0000 BFGS: 9907 13:07:36 -164.950905 0.0000 BFGS: 9908 13:07:36 -164.950900 0.0000 BFGS: 9909 13:07:36 -164.950905 0.0000 BFGS: 9910 13:07:36 -164.950904 0.0000 BFGS: 9911 13:07:36 -164.950895 0.0000 BFGS: 9912 13:07:36 -164.950891 0.0000 BFGS: 9913 13:07:36 -164.950901 0.0000 BFGS: 9914 13:07:36 -164.950905 0.0000 BFGS: 9915 13:07:36 -164.950901 0.0000 BFGS: 9916 13:07:36 -164.950905 0.0000 BFGS: 9917 13:07:36 -164.950900 0.0000 BFGS: 9918 13:07:36 -164.950905 0.0000 BFGS: 9919 13:07:36 -164.950904 0.0000 BFGS: 9920 13:07:36 -164.950904 0.0000 BFGS: 9921 13:07:36 -164.950903 0.0000 BFGS: 9922 13:07:36 -164.950904 0.0000 BFGS: 9923 13:07:36 -164.950904 0.0000 BFGS: 9924 13:07:36 -164.950895 0.0000 BFGS: 9925 13:07:36 -164.950891 0.0000 BFGS: 9926 13:07:36 -164.950891 0.0000 BFGS: 9927 13:07:36 -164.950890 0.0000 BFGS: 9928 13:07:36 -164.950900 0.0000 BFGS: 9929 13:07:36 -164.950895 0.0000 BFGS: 9930 13:07:36 -164.950900 0.0000 BFGS: 9931 13:07:36 -164.950900 0.0000 BFGS: 9932 13:07:36 -164.950892 0.0000 BFGS: 9933 13:07:36 -164.950902 0.0000 BFGS: 9934 13:07:36 -164.950903 0.0000 BFGS: 9935 13:07:36 -164.950902 0.0000 BFGS: 9936 13:07:36 -164.950893 0.0000 BFGS: 9937 13:07:36 -164.950893 0.0000 BFGS: 9938 13:07:36 -164.950902 0.0000 BFGS: 9939 13:07:36 -164.950902 0.0000 BFGS: 9940 13:07:36 -164.950902 0.0000 BFGS: 9941 13:07:36 -164.950902 0.0000 BFGS: 9942 13:07:36 -164.950893 0.0000 BFGS: 9943 13:07:36 -164.950902 0.0000 BFGS: 9944 13:07:36 -164.950892 0.0000 BFGS: 9945 13:07:36 -164.950892 0.0000 BFGS: 9946 13:07:37 -164.950902 0.0000 BFGS: 9947 13:07:37 -164.950901 0.0000 BFGS: 9948 13:07:37 -164.950902 0.0000 BFGS: 9949 13:07:37 -164.950892 0.0000 BFGS: 9950 13:07:37 -164.950902 0.0000 BFGS: 9951 13:07:37 -164.950902 0.0000 BFGS: 9952 13:07:37 -164.950892 0.0000 BFGS: 9953 13:07:37 -164.950892 0.0000 BFGS: 9954 13:07:37 -164.950902 0.0000 BFGS: 9955 13:07:37 -164.950902 0.0000 BFGS: 9956 13:07:37 -164.950902 0.0000 BFGS: 9957 13:07:37 -164.950902 0.0000 BFGS: 9958 13:07:37 -164.950902 0.0000 BFGS: 9959 13:07:37 -164.950902 0.0000 BFGS: 9960 13:07:37 -164.950902 0.0000 BFGS: 9961 13:07:37 -164.950901 0.0000 BFGS: 9962 13:07:37 -164.950902 0.0000 BFGS: 9963 13:07:37 -164.950892 0.0000 BFGS: 9964 13:07:37 -164.950902 0.0000 BFGS: 9965 13:07:37 -164.950892 0.0000 BFGS: 9966 13:07:37 -164.950902 0.0000 BFGS: 9967 13:07:37 -164.950902 0.0000 BFGS: 9968 13:07:37 -164.950902 0.0000 BFGS: 9969 13:07:37 -164.950902 0.0000 BFGS: 9970 13:07:37 -164.950901 0.0000 BFGS: 9971 13:07:37 -164.950902 0.0000 BFGS: 9972 13:07:37 -164.950901 0.0000 BFGS: 9973 13:07:37 -164.950901 0.0000 BFGS: 9974 13:07:37 -164.950902 0.0000 BFGS: 9975 13:07:37 -164.950892 0.0000 BFGS: 9976 13:07:37 -164.950902 0.0000 BFGS: 9977 13:07:37 -164.950902 0.0000 BFGS: 9978 13:07:37 -164.950902 0.0000 BFGS: 9979 13:07:37 -164.950892 0.0000 BFGS: 9980 13:07:37 -164.950902 0.0000 BFGS: 9981 13:07:37 -164.950902 0.0000 BFGS: 9982 13:07:37 -164.950902 0.0000 BFGS: 9983 13:07:37 -164.950902 0.0000 BFGS: 9984 13:07:37 -164.950902 0.0000 BFGS: 9985 13:07:37 -164.950902 0.0000 BFGS: 9986 13:07:37 -164.950902 0.0000 BFGS: 9987 13:07:37 -164.950902 0.0000 BFGS: 9988 13:07:37 -164.950902 0.0000 BFGS: 9989 13:07:37 -164.950893 0.0000 BFGS: 9990 13:07:37 -164.950902 0.0000 BFGS: 9991 13:07:37 -164.950902 0.0000 BFGS: 9992 13:07:37 -164.950892 0.0000 BFGS: 9993 13:07:37 -164.950902 0.0000 BFGS: 9994 13:07:37 -164.950892 0.0000 BFGS: 9995 13:07:37 -164.950902 0.0000 BFGS: 9996 13:07:37 -164.950892 0.0000 BFGS: 9997 13:07:37 -164.950902 0.0000 BFGS: 9998 13:07:37 -164.950902 0.0000 BFGS: 9999 13:07:37 -164.950902 0.0000 BFGS: 10000 13:07:37 -164.950902 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0064942435376006e-06 eV/Angstrom Maximum stress component: 2.434614868676799e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.35627214e-01 1.24810348e-01 1.86776187e-01] [7.64372786e-01 8.75189652e-01 6.86776187e-01] [3.75189652e-01 7.35627214e-01 4.36776187e-01] [6.24810348e-01 2.64372786e-01 9.36776187e-01] [2.64372786e-01 6.24810348e-01 6.32238130e-02] [7.35627214e-01 3.75189652e-01 5.63223813e-01] [1.24810348e-01 2.35627214e-01 8.13223813e-01] [8.75189652e-01 7.64372786e-01 3.13223813e-01] [3.17659757e-01 3.17659757e-01 2.52382453e-31] [6.82340243e-01 6.82340243e-01 5.00000000e-01] [1.82340243e-01 8.17659757e-01 2.50000000e-01] [8.17659757e-01 1.82340243e-01 7.50000000e-01]] cellpar = Cell([[5.001712259575881, 2.1946666093933056e-36, -4.419266539856076e-39], [1.7797106047549443e-36, 5.001712259575881, 2.1961109653276406e-18], [4.5724222090159355e-38, 3.240968778433998e-18, 6.633626377874169]]) forces = [[-3.88118501e-08 6.05877277e-07 -1.00649424e-06] [ 3.88118501e-08 -6.05877277e-07 -1.00649424e-06] [-6.05877277e-07 -3.88118501e-08 -1.00649424e-06] [ 6.05877277e-07 3.88118501e-08 -1.00649424e-06] [ 3.88118501e-08 6.05877277e-07 1.00649424e-06] [-3.88118501e-08 -6.05877277e-07 1.00649424e-06] [ 6.05877277e-07 -3.88118501e-08 1.00649424e-06] [-6.05877277e-07 3.88118501e-08 1.00649424e-06] [ 3.52377041e-07 3.52377041e-07 2.77803055e-21] [-3.52377041e-07 -3.52377041e-07 1.34645419e-21] [-3.52377041e-07 3.52377041e-07 1.54718833e-25] [ 3.52377041e-07 -3.52377041e-07 -1.54718833e-25]] stress = [-1.10896368e-07 -1.10896368e-07 2.43461487e-07 -1.38991252e-25 -1.99443838e-25 1.05553061e-43] energy per atom = -13.745908496906758 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0