element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP9_154_c_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: ['4.9702', '1.1014647', '0.4688798', '0.85495687', '0.58553966', '0.11812695'] Parameter values for parameter set 1: ['5.0682', '1.0946293', '0.48489843', '0.41536476', '0.23922009', '0.80786585'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.58553966 0.73058279 0.78479362] [0.5311202 0. 0.66666667]] spacegroup = 154 cell = [[4.9702, 0, 0], [-2.4851, 4.3043194618894, 0], [0, 0, 5.4745]] ========================================= Step Time Energy fmax BFGS: 0 13:08:57 -123.906003 0.868067 BFGS: 1 13:08:57 -123.968012 0.593689 BFGS: 2 13:08:57 -124.029240 0.122917 BFGS: 3 13:08:57 -124.030207 0.122563 BFGS: 4 13:08:57 -124.032185 0.103758 BFGS: 5 13:08:58 -124.033133 0.094748 BFGS: 6 13:08:58 -124.034081 0.080774 BFGS: 7 13:08:58 -124.035682 0.123146 BFGS: 8 13:08:58 -124.037835 0.154916 BFGS: 9 13:08:58 -124.039730 0.144976 BFGS: 10 13:08:58 -124.041792 0.117854 BFGS: 11 13:08:58 -124.043796 0.085385 BFGS: 12 13:08:58 -124.043046 0.084530 BFGS: 13 13:08:58 -124.044964 0.089563 BFGS: 14 13:08:58 -124.046533 0.071162 BFGS: 15 13:08:58 -124.047207 0.028711 BFGS: 16 13:08:58 -124.047290 0.006908 BFGS: 17 13:08:58 -124.046785 0.007974 BFGS: 18 13:08:58 -124.046786 0.009388 BFGS: 19 13:08:59 -124.046794 0.010286 BFGS: 20 13:08:59 -124.046808 0.011050 BFGS: 21 13:08:59 -124.046839 0.010460 BFGS: 22 13:08:59 -124.046856 0.007074 BFGS: 23 13:08:59 -124.046881 0.003411 BFGS: 24 13:08:59 -124.046888 0.000717 BFGS: 25 13:08:59 -124.046888 0.000057 BFGS: 26 13:08:59 -124.046892 0.000008 BFGS: 27 13:08:59 -124.046888 0.000001 BFGS: 28 13:08:59 -124.046892 0.000000 BFGS: 29 13:08:59 -124.046888 0.000000 BFGS: 30 13:08:59 -124.046891 0.000000 BFGS: 31 13:08:59 -124.046891 0.000000 BFGS: 32 13:08:59 -124.046892 0.000000 BFGS: 33 13:09:00 -124.046888 0.000000 BFGS: 34 13:09:00 -124.046869 0.000027 BFGS: 35 13:09:00 -124.046887 0.000001 BFGS: 36 13:09:00 -124.046886 0.000002 BFGS: 37 13:09:00 -124.046892 0.000000 BFGS: 38 13:09:00 -124.046888 0.000000 BFGS: 39 13:09:00 -124.046889 0.000000 BFGS: 40 13:09:00 -124.046889 0.000000 BFGS: 41 13:09:00 -124.046890 0.000000 BFGS: 42 13:09:00 -124.046888 0.000000 BFGS: 43 13:09:00 -124.046890 0.000000 BFGS: 44 13:09:00 -124.046892 0.000000 BFGS: 45 13:09:00 -124.046889 0.000000 BFGS: 46 13:09:01 -124.046889 0.000000 BFGS: 47 13:09:01 -124.046891 0.000000 BFGS: 48 13:09:01 -124.046891 0.000000 BFGS: 49 13:09:01 -124.046892 0.000000 BFGS: 50 13:09:01 -124.046888 0.000000 BFGS: 51 13:09:01 -124.046889 0.000000 BFGS: 52 13:09:01 -124.046890 0.000000 BFGS: 53 13:09:01 -124.046890 0.000000 BFGS: 54 13:09:01 -124.046889 0.000000 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-124.046889 0.000000 BFGS: 81 13:09:03 -124.046889 0.000000 BFGS: 82 13:09:03 -124.046889 0.000000 BFGS: 83 13:09:03 -124.046889 0.000000 BFGS: 84 13:09:03 -124.046889 0.000000 BFGS: 85 13:09:03 -124.046889 0.000000 BFGS: 86 13:09:04 -124.046889 0.000000 BFGS: 87 13:09:04 -124.046889 0.000000 BFGS: 88 13:09:04 -124.046889 0.000000 BFGS: 89 13:09:04 -124.046889 0.000000 BFGS: 90 13:09:04 -124.046889 0.000000 BFGS: 91 13:09:04 -124.046892 0.000000 BFGS: 92 13:09:04 -124.046889 0.000000 BFGS: 93 13:09:04 -124.046889 0.000000 BFGS: 94 13:09:04 -124.046889 0.000000 BFGS: 95 13:09:04 -124.046867 0.000027 BFGS: 96 13:09:04 -124.046892 0.000000 BFGS: 97 13:09:04 -124.046888 0.000000 BFGS: 98 13:09:05 -124.046889 0.000000 BFGS: 99 13:09:05 -124.046889 0.000000 BFGS: 100 13:09:05 -124.046889 0.000000 BFGS: 101 13:09:05 -124.046889 0.000000 BFGS: 102 13:09:05 -124.046889 0.000000 BFGS: 103 13:09:05 -124.046867 0.000027 BFGS: 104 13:09:05 -124.046889 0.000000 BFGS: 105 13:09:05 -124.046889 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0.000027 BFGS: 156 13:09:11 -124.046889 0.000000 BFGS: 157 13:09:11 -124.046889 0.000000 BFGS: 158 13:09:11 -124.046867 0.000027 BFGS: 159 13:09:11 -124.046889 0.000000 BFGS: 160 13:09:11 -124.046889 0.000000 BFGS: 161 13:09:12 -124.046890 0.000000 BFGS: 162 13:09:12 -124.046890 0.000000 BFGS: 163 13:09:12 -124.046889 0.000000 BFGS: 164 13:09:12 -124.046889 0.000000 BFGS: 165 13:09:12 -124.046889 0.000000 BFGS: 166 13:09:12 -124.046889 0.000000 BFGS: 167 13:09:12 -124.046889 0.000000 BFGS: 168 13:09:12 -124.046888 0.000000 BFGS: 169 13:09:13 -124.046892 0.000000 BFGS: 170 13:09:13 -124.046888 0.000000 BFGS: 171 13:09:13 -124.046889 0.000000 BFGS: 172 13:09:13 -124.046891 0.000000 BFGS: 173 13:09:13 -124.046888 0.000000 BFGS: 174 13:09:13 -124.046892 0.000000 BFGS: 175 13:09:13 -124.046888 0.000000 BFGS: 176 13:09:13 -124.046889 0.000000 BFGS: 177 13:09:14 -124.046888 0.000000 BFGS: 178 13:09:14 -124.046891 0.000000 BFGS: 179 13:09:14 -124.046889 0.000000 BFGS: 180 13:09:14 -124.046888 0.000000 BFGS: 181 13:09:14 -124.046892 0.000000 BFGS: 182 13:09:14 -124.046867 0.000028 BFGS: 183 13:09:14 -124.046889 0.000001 BFGS: 184 13:09:14 -124.046889 0.000000 BFGS: 185 13:09:15 -124.046888 0.000000 BFGS: 186 13:09:15 -124.046889 0.000000 BFGS: 187 13:09:15 -124.046889 0.000000 BFGS: 188 13:09:15 -124.046889 0.000000 BFGS: 189 13:09:15 -124.046888 0.000000 BFGS: 190 13:09:15 -124.046892 0.000000 BFGS: 191 13:09:15 -124.046888 0.000000 BFGS: 192 13:09:15 -124.046892 0.000000 BFGS: 193 13:09:16 -124.046889 0.000000 BFGS: 194 13:09:16 -124.046889 0.000000 BFGS: 195 13:09:16 -124.046888 0.000000 BFGS: 196 13:09:16 -124.046891 0.000000 BFGS: 197 13:09:16 -124.046889 0.000000 BFGS: 198 13:09:16 -124.046888 0.000000 BFGS: 199 13:09:16 -124.046892 0.000000 BFGS: 200 13:09:16 -124.046888 0.000000 BFGS: 201 13:09:17 -124.046869 0.000027 BFGS: 202 13:09:17 -124.046889 0.000000 BFGS: 203 13:09:17 -124.046889 0.000000 BFGS: 204 13:09:17 -124.046889 0.000000 BFGS: 205 13:09:17 -124.046889 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9887 13:45:55 -124.046889 0.000001 BFGS: 9888 13:45:55 -124.046889 0.000001 BFGS: 9889 13:45:56 -124.046889 0.000001 BFGS: 9890 13:45:56 -124.046889 0.000001 BFGS: 9891 13:45:56 -124.046889 0.000001 BFGS: 9892 13:45:56 -124.046889 0.000001 BFGS: 9893 13:45:57 -124.046889 0.000001 BFGS: 9894 13:45:57 -124.046889 0.000001 BFGS: 9895 13:45:57 -124.046889 0.000001 BFGS: 9896 13:45:57 -124.046889 0.000001 BFGS: 9897 13:45:57 -124.046889 0.000001 BFGS: 9898 13:45:58 -124.046889 0.000001 BFGS: 9899 13:45:58 -124.046889 0.000001 BFGS: 9900 13:45:58 -124.046889 0.000001 BFGS: 9901 13:45:58 -124.046866 0.000026 BFGS: 9902 13:45:58 -124.046889 0.000001 BFGS: 9903 13:45:58 -124.046889 0.000001 BFGS: 9904 13:45:59 -124.046889 0.000001 BFGS: 9905 13:45:59 -124.046889 0.000001 BFGS: 9906 13:45:59 -124.046889 0.000001 BFGS: 9907 13:45:59 -124.046889 0.000001 BFGS: 9908 13:45:59 -124.046889 0.000001 BFGS: 9909 13:46:00 -124.046889 0.000001 BFGS: 9910 13:46:00 -124.046889 0.000001 BFGS: 9911 13:46:00 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0.000001 BFGS: 9936 13:46:05 -124.046889 0.000001 BFGS: 9937 13:46:06 -124.046889 0.000001 BFGS: 9938 13:46:06 -124.046889 0.000001 BFGS: 9939 13:46:06 -124.046889 0.000001 BFGS: 9940 13:46:06 -124.046889 0.000001 BFGS: 9941 13:46:07 -124.046889 0.000001 BFGS: 9942 13:46:07 -124.046889 0.000001 BFGS: 9943 13:46:07 -124.046889 0.000001 BFGS: 9944 13:46:07 -124.046889 0.000001 BFGS: 9945 13:46:08 -124.046889 0.000001 BFGS: 9946 13:46:08 -124.046889 0.000001 BFGS: 9947 13:46:08 -124.046889 0.000001 BFGS: 9948 13:46:08 -124.046889 0.000001 BFGS: 9949 13:46:08 -124.046866 0.000026 BFGS: 9950 13:46:08 -124.046889 0.000001 BFGS: 9951 13:46:09 -124.046867 0.000026 BFGS: 9952 13:46:09 -124.046889 0.000001 BFGS: 9953 13:46:09 -124.046889 0.000001 BFGS: 9954 13:46:09 -124.046889 0.000001 BFGS: 9955 13:46:10 -124.046889 0.000001 BFGS: 9956 13:46:10 -124.046889 0.000001 BFGS: 9957 13:46:10 -124.046889 0.000001 BFGS: 9958 13:46:10 -124.046889 0.000001 BFGS: 9959 13:46:10 -124.046889 0.000001 BFGS: 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-124.046889 0.000001 BFGS: 9985 13:46:15 -124.046889 0.000001 BFGS: 9986 13:46:15 -124.046889 0.000001 BFGS: 9987 13:46:16 -124.046890 0.000001 BFGS: 9988 13:46:16 -124.046889 0.000001 BFGS: 9989 13:46:16 -124.046889 0.000001 BFGS: 9990 13:46:16 -124.046889 0.000001 BFGS: 9991 13:46:16 -124.046889 0.000001 BFGS: 9992 13:46:16 -124.046866 0.000026 BFGS: 9993 13:46:17 -124.046889 0.000001 BFGS: 9994 13:46:17 -124.046889 0.000001 BFGS: 9995 13:46:17 -124.046889 0.000001 BFGS: 9996 13:46:17 -124.046889 0.000001 BFGS: 9997 13:46:17 -124.046889 0.000001 BFGS: 9998 13:46:17 -124.046866 0.000026 BFGS: 9999 13:46:17 -124.046889 0.000001 BFGS: 10000 13:46:18 -124.046866 0.000026 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.5413336936526892e-05 eV/Angstrom Maximum stress component: 1.5836686485289722e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[5.73591654e-01 7.39104393e-01 7.97838533e-01] [2.60895607e-01 8.34487261e-01 4.64505200e-01] [1.65512739e-01 4.26408346e-01 1.31171867e-01] [7.39104393e-01 5.73591654e-01 2.02161467e-01] [8.34487261e-01 2.60895607e-01 5.35494800e-01] [4.26408346e-01 1.65512739e-01 8.68828133e-01] [5.27591839e-01 3.09518762e-16 6.66666667e-01] [1.00000000e+00 5.27591839e-01 3.33333333e-01] [4.72408161e-01 4.72408161e-01 3.82104501e-31]] cellpar = Cell([[5.03856477177169, -3.66460820200477e-18, 3.3144972877557236e-40], [-2.519282385885845, 4.363525090967622, 1.3793398396931072e-37], [3.677042627300393e-40, 1.754175077636194e-37, 5.5149915402325895]]) forces = [[ 4.04253711e-07 -8.62313150e-06 3.76442089e-07] [ 7.26572408e-06 4.66165973e-06 3.76442089e-07] [-7.66997779e-06 3.96147177e-06 3.76442089e-07] [-7.66997779e-06 -3.96147177e-06 -3.76442089e-07] [ 4.04253711e-07 8.62313150e-06 -3.76442089e-07] [ 7.26572408e-06 -4.66165973e-06 -3.76442089e-07] [ 2.54133369e-05 1.21353308e-21 -9.73204071e-23] [-1.27066685e-05 2.20085954e-05 1.94640814e-22] [-1.27066685e-05 -2.20085954e-05 -6.97378363e-43]] stress = [-1.58366865e-06 -1.58366865e-06 -4.22166852e-07 3.66645824e-25 2.88000056e-41 7.40340686e-24] energy per atom = -13.78298512574808 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.41536476 0.23922009 0.80786585] [0.48489843 0. 0.66666667]] spacegroup = 154 cell = [[5.0682, 0, 0], [-2.5341, 4.3891899514603, 0], [0, 0, 5.5478]] ========================================= Step Time Energy fmax BFGS: 0 13:46:50 -123.868419 0.981321 BFGS: 1 13:46:51 -123.942215 0.693692 BFGS: 2 13:46:51 -124.021734 0.165526 BFGS: 3 13:46:51 -124.023454 0.163933 BFGS: 4 13:46:52 -124.030522 0.110286 BFGS: 5 13:46:52 -124.033492 0.092993 BFGS: 6 13:46:52 -124.034496 0.038287 BFGS: 7 13:46:52 -124.034685 0.033673 BFGS: 8 13:46:52 -124.034850 0.038783 BFGS: 9 13:46:52 -124.035249 0.055203 BFGS: 10 13:46:53 -124.036144 0.088205 BFGS: 11 13:46:53 -124.037598 0.112302 BFGS: 12 13:46:53 -124.039347 0.105094 BFGS: 13 13:46:53 -124.041159 0.100547 BFGS: 14 13:46:54 -124.042910 0.110398 BFGS: 15 13:46:54 -124.045784 0.083815 BFGS: 16 13:46:54 -124.046578 0.045443 BFGS: 17 13:46:54 -124.046804 0.014910 BFGS: 18 13:46:55 -124.046829 0.006607 BFGS: 19 13:46:55 -124.046827 0.006452 BFGS: 20 13:46:55 -124.046834 0.006075 BFGS: 21 13:46:55 -124.046840 0.005436 BFGS: 22 13:46:55 -124.046854 0.006734 BFGS: 23 13:46:56 -124.046857 0.007233 BFGS: 24 13:46:56 -124.046884 0.004397 BFGS: 25 13:46:56 -124.046884 0.001117 BFGS: 26 13:46:56 -124.046887 0.000093 BFGS: 27 13:46:57 -124.046889 0.000009 BFGS: 28 13:46:57 -124.046861 0.000027 BFGS: 29 13:46:57 -124.046879 0.004334 BFGS: 30 13:46:57 -124.046889 0.000188 BFGS: 31 13:46:58 -124.046886 0.000099 BFGS: 32 13:46:58 -124.046886 0.000097 BFGS: 33 13:46:58 -124.046890 0.000079 BFGS: 34 13:46:58 -124.046886 0.000062 BFGS: 35 13:46:58 -124.046888 0.000046 BFGS: 36 13:46:59 -124.046890 0.000029 BFGS: 37 13:46:59 -124.046888 0.000007 BFGS: 38 13:46:59 -124.046866 0.000027 BFGS: 39 13:46:59 -124.046885 0.000189 BFGS: 40 13:46:59 -124.046867 0.000037 BFGS: 41 13:46:59 -124.046886 0.000010 BFGS: 42 13:47:00 -124.046885 0.000005 BFGS: 43 13:47:00 -124.046886 0.000003 BFGS: 44 13:47:00 -124.046883 0.000003 BFGS: 45 13:47:00 -124.046885 0.000002 BFGS: 46 13:47:00 -124.046889 0.000002 BFGS: 47 13:47:01 -124.046888 0.000003 BFGS: 48 13:47:01 -124.046868 0.000030 BFGS: 49 13:47:01 -124.046889 0.000004 BFGS: 50 13:47:01 -124.046891 0.000004 BFGS: 51 13:47:02 -124.046890 0.000003 BFGS: 52 13:47:02 -124.046889 0.000003 BFGS: 53 13:47:02 -124.046866 0.000028 BFGS: 54 13:47:02 -124.046886 0.000003 BFGS: 55 13:47:02 -124.046890 0.000002 BFGS: 56 13:47:03 -124.046865 0.000029 BFGS: 57 13:47:03 -124.046892 0.001156 BFGS: 58 13:47:03 -124.046887 0.000004 BFGS: 59 13:47:03 -124.046888 0.000003 BFGS: 60 13:47:03 -124.046887 0.000002 BFGS: 61 13:47:04 -124.046887 0.000002 BFGS: 62 13:47:04 -124.046888 0.000003 BFGS: 63 13:47:04 -124.046888 0.000002 BFGS: 64 13:47:04 -124.046890 0.000003 BFGS: 65 13:47:04 -124.046887 0.000002 BFGS: 66 13:47:05 -124.046887 0.000003 BFGS: 67 13:47:05 -124.046866 0.000029 BFGS: 68 13:47:05 -124.046887 0.000004 BFGS: 69 13:47:05 -124.046892 0.000004 BFGS: 70 13:47:05 -124.046869 0.000029 BFGS: 71 13:47:06 -124.046890 0.000004 BFGS: 72 13:47:06 -124.046890 0.000003 BFGS: 73 13:47:06 -124.046890 0.000003 BFGS: 74 13:47:06 -124.046890 0.000003 BFGS: 75 13:47:07 -124.046890 0.000002 BFGS: 76 13:47:07 -124.046890 0.000002 BFGS: 77 13:47:07 -124.046888 0.000002 BFGS: 78 13:47:07 -124.046887 0.000002 BFGS: 79 13:47:08 -124.046891 0.000002 BFGS: 80 13:47:08 -124.046887 0.000002 BFGS: 81 13:47:08 -124.046887 0.000002 BFGS: 82 13:47:08 -124.046888 0.000002 BFGS: 83 13:47:08 -124.046887 0.000002 BFGS: 84 13:47:08 -124.046891 0.000002 BFGS: 85 13:47:09 -124.046887 0.000002 BFGS: 86 13:47:09 -124.046887 0.000002 BFGS: 87 13:47:09 -124.046888 0.000002 BFGS: 88 13:47:10 -124.046865 0.000029 BFGS: 89 13:47:10 -124.046891 0.000003 BFGS: 90 13:47:10 -124.046890 0.000003 BFGS: 91 13:47:10 -124.046888 0.000003 BFGS: 92 13:47:10 -124.046888 0.000003 BFGS: 93 13:47:11 -124.046887 0.000002 BFGS: 94 13:47:11 -124.046891 0.000002 BFGS: 95 13:47:11 -124.046887 0.000002 BFGS: 96 13:47:11 -124.046865 0.000029 BFGS: 97 13:47:11 -124.046891 0.000003 BFGS: 98 13:47:11 -124.046890 0.000003 BFGS: 99 13:47:12 -124.046888 0.000003 BFGS: 100 13:47:12 -124.046888 0.000002 BFGS: 101 13:47:12 -124.046887 0.000002 BFGS: 102 13:47:12 -124.046866 0.000029 BFGS: 103 13:47:12 -124.046891 0.000003 BFGS: 104 13:47:13 -124.046887 0.000003 BFGS: 105 13:47:13 -124.046888 0.000003 BFGS: 106 13:47:13 -124.046887 0.000002 BFGS: 107 13:47:13 -124.046891 0.000002 BFGS: 108 13:47:13 -124.046887 0.000002 BFGS: 109 13:47:14 -124.046891 0.000002 BFGS: 110 13:47:14 -124.046887 0.000002 BFGS: 111 13:47:14 -124.046888 0.000002 BFGS: 112 13:47:14 -124.046887 0.000002 BFGS: 113 13:47:14 -124.046891 0.000002 BFGS: 114 13:47:14 -124.046887 0.000002 BFGS: 115 13:47:15 -124.046888 0.000002 BFGS: 116 13:47:15 -124.046887 0.000002 BFGS: 117 13:47:15 -124.046869 0.000029 BFGS: 118 13:47:15 -124.046888 0.000003 BFGS: 119 13:47:15 -124.046888 0.000003 BFGS: 120 13:47:16 -124.046891 0.000002 BFGS: 121 13:47:16 -124.046866 0.000029 BFGS: 122 13:47:16 -124.046892 0.000003 BFGS: 123 13:47:16 -124.046866 0.000029 BFGS: 124 13:47:16 -124.046892 0.000003 BFGS: 125 13:47:17 -124.046888 0.000003 BFGS: 126 13:47:17 -124.046888 0.000003 BFGS: 127 13:47:17 -124.046891 0.000002 BFGS: 128 13:47:17 -124.046888 0.000002 BFGS: 129 13:47:18 -124.046888 0.000002 BFGS: 130 13:47:18 -124.046889 0.000002 BFGS: 131 13:47:18 -124.046892 0.000002 BFGS: 132 13:47:18 -124.046888 0.000002 BFGS: 133 13:47:19 -124.046888 0.000002 BFGS: 134 13:47:19 -124.046889 0.000002 BFGS: 135 13:47:19 -124.046889 0.000002 BFGS: 136 13:47:19 -124.046891 0.000002 BFGS: 137 13:47:19 -124.046888 0.000002 BFGS: 138 13:47:19 -124.046889 0.000002 BFGS: 139 13:47:20 -124.046888 0.000002 BFGS: 140 13:47:20 -124.046891 0.000002 BFGS: 141 13:47:20 -124.046887 0.000002 BFGS: 142 13:47:20 -124.046888 0.000002 BFGS: 143 13:47:21 -124.046889 0.000002 BFGS: 144 13:47:21 -124.046889 0.000002 BFGS: 145 13:47:21 -124.046869 0.000029 BFGS: 146 13:47:21 -124.046889 0.000003 BFGS: 147 13:47:22 -124.046889 0.000002 BFGS: 148 13:47:22 -124.046889 0.000002 BFGS: 149 13:47:22 -124.046892 0.000002 BFGS: 150 13:47:22 -124.046888 0.000002 BFGS: 151 13:47:22 -124.046888 0.000002 BFGS: 152 13:47:22 -124.046892 0.000002 BFGS: 153 13:47:22 -124.046888 0.000002 BFGS: 154 13:47:23 -124.046890 0.000002 BFGS: 155 13:47:23 -124.046891 0.000002 BFGS: 156 13:47:23 -124.046887 0.000002 BFGS: 157 13:47:23 -124.046891 0.000002 BFGS: 158 13:47:23 -124.046891 0.000002 BFGS: 159 13:47:23 -124.046889 0.000002 BFGS: 160 13:47:23 -124.046889 0.000002 BFGS: 161 13:47:24 -124.046889 0.000002 BFGS: 162 13:47:24 -124.046889 0.000002 BFGS: 163 13:47:24 -124.046892 0.000002 BFGS: 164 13:47:24 -124.046887 0.000002 BFGS: 165 13:47:24 -124.046891 0.000002 BFGS: 166 13:47:24 -124.046888 0.000002 BFGS: 167 13:47:25 -124.046892 0.000002 BFGS: 168 13:47:25 -124.046888 0.000002 BFGS: 169 13:47:25 -124.046891 0.000002 BFGS: 170 13:47:25 -124.046865 0.000029 BFGS: 171 13:47:26 -124.046868 0.000029 BFGS: 172 13:47:26 -124.046891 0.000004 BFGS: 173 13:47:26 -124.046890 0.000003 BFGS: 174 13:47:26 -124.046890 0.000003 BFGS: 175 13:47:27 -124.046890 0.000003 BFGS: 176 13:47:27 -124.046889 0.000003 BFGS: 177 13:47:27 -124.046889 0.000003 BFGS: 178 13:47:27 -124.046889 0.000002 BFGS: 179 13:47:28 -124.046889 0.000002 BFGS: 180 13:47:28 -124.046889 0.000002 BFGS: 181 13:47:28 -124.046867 0.000029 BFGS: 182 13:47:28 -124.046889 0.000003 BFGS: 183 13:47:28 -124.046890 0.000003 BFGS: 184 13:47:29 -124.046890 0.000003 BFGS: 185 13:47:29 -124.046891 0.000002 BFGS: 186 13:47:29 -124.046891 0.000002 BFGS: 187 13:47:29 -124.046890 0.000002 BFGS: 188 13:47:29 -124.046891 0.000002 BFGS: 189 13:47:29 -124.046890 0.000002 BFGS: 190 13:47:30 -124.046890 0.000002 BFGS: 191 13:47:30 -124.046890 0.000002 BFGS: 192 13:47:30 -124.046890 0.000002 BFGS: 193 13:47:30 -124.046891 0.000002 BFGS: 194 13:47:30 -124.046890 0.000002 BFGS: 195 13:47:31 -124.046890 0.000002 BFGS: 196 13:47:31 -124.046890 0.000002 BFGS: 197 13:47:31 -124.046891 0.000002 BFGS: 198 13:47:31 -124.046890 0.000002 BFGS: 199 13:47:31 -124.046890 0.000002 BFGS: 200 13:47:32 -124.046891 0.000002 BFGS: 201 13:47:32 -124.046890 0.000002 BFGS: 202 13:47:32 -124.046890 0.000002 BFGS: 203 13:47:32 -124.046891 0.000002 BFGS: 204 13:47:32 -124.046890 0.000002 BFGS: 205 13:47:33 -124.046890 0.000002 BFGS: 206 13:47:33 -124.046891 0.000002 BFGS: 207 13:47:33 -124.046890 0.000002 BFGS: 208 13:47:33 -124.046891 0.000002 BFGS: 209 13:47:33 -124.046890 0.000002 BFGS: 210 13:47:33 -124.046890 0.000002 BFGS: 211 13:47:34 -124.046891 0.000002 BFGS: 212 13:47:34 -124.046890 0.000002 BFGS: 213 13:47:34 -124.046890 0.000002 BFGS: 214 13:47:34 -124.046890 0.000002 BFGS: 215 13:47:34 -124.046868 0.000028 BFGS: 216 13:47:35 -124.046890 0.000002 BFGS: 217 13:47:35 -124.046890 0.000002 BFGS: 218 13:47:35 -124.046886 0.000003 BFGS: 219 13:47:35 -124.046886 0.000002 BFGS: 220 13:47:36 -124.046887 0.000002 BFGS: 221 13:47:36 -124.046888 0.000002 BFGS: 222 13:47:36 -124.046886 0.000002 BFGS: 223 13:47:36 -124.046887 0.000002 BFGS: 224 13:47:36 -124.046886 0.000002 BFGS: 225 13:47:37 -124.046887 0.000002 BFGS: 226 13:47:37 -124.046886 0.000002 BFGS: 227 13:47:37 -124.046886 0.000002 BFGS: 228 13:47:37 -124.046887 0.000002 BFGS: 229 13:47:37 -124.046886 0.000002 BFGS: 230 13:47:37 -124.046887 0.000002 BFGS: 231 13:47:37 -124.046886 0.000002 BFGS: 232 13:47:38 -124.046886 0.000002 BFGS: 233 13:47:38 -124.046886 0.000002 BFGS: 234 13:47:38 -124.046887 0.000002 BFGS: 235 13:47:38 -124.046886 0.000002 BFGS: 236 13:47:38 -124.046864 0.000029 BFGS: 237 13:47:38 -124.046864 0.000029 BFGS: 238 13:47:39 -124.046887 0.000014 BFGS: 239 13:47:39 -124.046888 0.000007 BFGS: 240 13:47:39 -124.046886 0.000002 BFGS: 241 13:47:39 -124.046887 0.000001 BFGS: 242 13:47:39 -124.046887 0.000001 BFGS: 243 13:47:40 -124.046866 0.000028 BFGS: 244 13:47:40 -124.046888 0.000001 BFGS: 245 13:47:40 -124.046887 0.000001 BFGS: 246 13:47:41 -124.046888 0.000001 BFGS: 247 13:47:41 -124.046887 0.000001 BFGS: 248 13:47:41 -124.046888 0.000001 BFGS: 249 13:47:41 -124.046887 0.000001 BFGS: 250 13:47:42 -124.046887 0.000001 BFGS: 251 13:47:42 -124.046864 0.000028 BFGS: 252 13:47:42 -124.046887 0.000001 BFGS: 253 13:47:42 -124.046887 0.000001 BFGS: 254 13:47:42 -124.046887 0.000001 BFGS: 255 13:47:42 -124.046887 0.000001 BFGS: 256 13:47:43 -124.046887 0.000001 BFGS: 257 13:47:43 -124.046888 0.000001 BFGS: 258 13:47:43 -124.046888 0.000001 BFGS: 259 13:47:43 -124.046887 0.000001 BFGS: 260 13:47:43 -124.046888 0.000001 BFGS: 261 13:47:43 -124.046888 0.000001 BFGS: 262 13:47:44 -124.046887 0.000001 BFGS: 263 13:47:44 -124.046888 0.000001 BFGS: 264 13:47:44 -124.046888 0.000001 BFGS: 265 13:47:44 -124.046887 0.000001 BFGS: 266 13:47:44 -124.046888 0.000001 BFGS: 267 13:47:45 -124.046887 0.000001 BFGS: 268 13:47:45 -124.046888 0.000001 BFGS: 269 13:47:45 -124.046865 0.000028 BFGS: 270 13:47:45 -124.046888 0.000001 BFGS: 271 13:47:45 -124.046888 0.000001 BFGS: 272 13:47:45 -124.046888 0.000001 BFGS: 273 13:47:46 -124.046889 0.000001 BFGS: 274 13:47:46 -124.046888 0.000001 BFGS: 275 13:47:46 -124.046888 0.000001 BFGS: 276 13:47:46 -124.046888 0.000001 BFGS: 277 13:47:46 -124.046888 0.000001 BFGS: 278 13:47:47 -124.046888 0.000001 BFGS: 279 13:47:47 -124.046866 0.000028 BFGS: 280 13:47:47 -124.046890 0.000001 BFGS: 281 13:47:48 -124.046885 0.000001 BFGS: 282 13:47:48 -124.046890 0.000001 BFGS: 283 13:47:48 -124.046886 0.000001 BFGS: 284 13:47:48 -124.046886 0.000001 BFGS: 285 13:47:48 -124.046867 0.000027 BFGS: 286 13:47:49 -124.046886 0.000001 BFGS: 287 13:47:49 -124.046887 0.000001 BFGS: 288 13:47:49 -124.046886 0.000001 BFGS: 289 13:47:49 -124.046886 0.000001 BFGS: 290 13:47:49 -124.046885 0.000001 BFGS: 291 13:47:50 -124.046889 0.000001 BFGS: 292 13:47:50 -124.046885 0.000001 BFGS: 293 13:47:50 -124.046889 0.000001 BFGS: 294 13:47:50 -124.046885 0.000001 BFGS: 295 13:47:50 -124.046889 0.000001 BFGS: 296 13:47:50 -124.046865 0.000027 BFGS: 297 13:47:50 -124.046889 0.000001 BFGS: 298 13:47:51 -124.046885 0.000001 BFGS: 299 13:47:51 -124.046889 0.000001 BFGS: 300 13:47:51 -124.046863 0.000027 BFGS: 301 13:47:51 -124.046889 0.000001 BFGS: 302 13:47:51 -124.046885 0.000001 BFGS: 303 13:47:51 -124.046889 0.000001 BFGS: 304 13:47:51 -124.046885 0.000001 BFGS: 305 13:47:52 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0.000002 BFGS: 9960 14:07:06 -124.046891 0.000002 BFGS: 9961 14:07:06 -124.046891 0.000002 BFGS: 9962 14:07:07 -124.046891 0.000002 BFGS: 9963 14:07:07 -124.046891 0.000002 BFGS: 9964 14:07:07 -124.046891 0.000002 BFGS: 9965 14:07:07 -124.046891 0.000002 BFGS: 9966 14:07:07 -124.046891 0.000002 BFGS: 9967 14:07:07 -124.046891 0.000002 BFGS: 9968 14:07:07 -124.046891 0.000002 BFGS: 9969 14:07:08 -124.046891 0.000002 BFGS: 9970 14:07:08 -124.046891 0.000002 BFGS: 9971 14:07:08 -124.046891 0.000002 BFGS: 9972 14:07:08 -124.046891 0.000002 BFGS: 9973 14:07:08 -124.046891 0.000002 BFGS: 9974 14:07:08 -124.046891 0.000002 BFGS: 9975 14:07:08 -124.046869 0.000025 BFGS: 9976 14:07:08 -124.046892 0.000002 BFGS: 9977 14:07:09 -124.046869 0.000024 BFGS: 9978 14:07:09 -124.046891 0.000003 BFGS: 9979 14:07:09 -124.046891 0.000003 BFGS: 9980 14:07:09 -124.046891 0.000003 BFGS: 9981 14:07:09 -124.046891 0.000003 BFGS: 9982 14:07:09 -124.046891 0.000002 BFGS: 9983 14:07:09 -124.046890 0.000003 BFGS: 9984 14:07:09 -124.046892 0.000002 BFGS: 9985 14:07:10 -124.046891 0.000002 BFGS: 9986 14:07:10 -124.046891 0.000002 BFGS: 9987 14:07:10 -124.046891 0.000002 BFGS: 9988 14:07:10 -124.046891 0.000002 BFGS: 9989 14:07:10 -124.046892 0.000002 BFGS: 9990 14:07:10 -124.046869 0.000025 BFGS: 9991 14:07:10 -124.046891 0.000003 BFGS: 9992 14:07:11 -124.046891 0.000003 BFGS: 9993 14:07:11 -124.046868 0.000024 BFGS: 9994 14:07:11 -124.046892 0.000003 BFGS: 9995 14:07:11 -124.046891 0.000003 BFGS: 9996 14:07:11 -124.046891 0.000003 BFGS: 9997 14:07:11 -124.046891 0.000003 BFGS: 9998 14:07:11 -124.046891 0.000003 BFGS: 9999 14:07:11 -124.046891 0.000002 BFGS: 10000 14:07:12 -124.046890 0.000003 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.5382016100397244e-06 eV/Angstrom Maximum stress component: 1.3973015001571607e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[4.26408350e-01 2.60895651e-01 7.97838505e-01] [7.39104349e-01 1.65512699e-01 4.64505172e-01] [8.34487301e-01 5.73591650e-01 1.31171838e-01] [2.60895651e-01 4.26408350e-01 2.02161495e-01] [1.65512699e-01 7.39104349e-01 5.35494828e-01] [5.73591650e-01 8.34487301e-01 8.68828162e-01] [4.72408121e-01 5.05889714e-17 6.66666667e-01] [1.00000000e+00 4.72408121e-01 3.33333333e-01] [5.27591879e-01 5.27591879e-01 7.82697929e-31]] cellpar = Cell([[5.038564905659338, 1.0934820940875e-18, 1.8403138614299786e-39], [-2.519282452829669, 4.363525206917732, -3.563109647129825e-37], [2.0119563046348415e-39, 1.092283241458315e-37, 5.514991014029467]]) forces = [[ 1.01402120e-07 -8.05746296e-07 2.85412839e-08] [ 6.47095702e-07 4.90689960e-07 2.85412839e-08] [-7.48497821e-07 3.15056336e-07 2.85412839e-08] [-7.48497821e-07 -3.15056336e-07 -2.85412839e-08] [ 1.01402120e-07 8.05746296e-07 -2.85412839e-08] [ 6.47095702e-07 -4.90689960e-07 -2.85412839e-08] [ 2.53820161e-06 5.50846930e-25 7.86926654e-23] [-1.26910081e-06 2.19814707e-06 -1.79493384e-43] [-1.26910081e-06 -2.19814707e-06 -1.94640796e-22]] stress = [ 1.39730150e-07 1.39730150e-07 2.72702691e-08 -3.95204887e-45 -1.24068536e-45 -8.43219931e-25] energy per atom = -13.782987821430206 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0