element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_166_def_h Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.494826', '0.34911994', '0.17719566', '0.80624867', '0.18497582'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0.5 ] [0.5 0. 0. ] [0.17719566 0. 0. ] [0.54042428 0.45957572 0.26582439]] spacegroup = 166 cell = [[14.4948, 0, 0], [-7.2474, 12.552865022775, 0], [0, 0, 5.0604]] ========================================= Step Time Energy fmax BFGS: 0 19:27:22 -1032.839561 0.9980 BFGS: 1 19:27:22 -1033.106989 0.5315 BFGS: 2 19:27:22 -1033.208095 0.5090 BFGS: 3 19:27:22 -1033.284603 0.4238 BFGS: 4 19:27:22 -1033.303096 0.3558 BFGS: 5 19:27:22 -1033.310921 0.3250 BFGS: 6 19:27:22 -1033.327231 0.2915 BFGS: 7 19:27:22 -1033.358754 0.3074 BFGS: 8 19:27:22 -1033.382600 0.3685 BFGS: 9 19:27:22 -1033.406981 0.3774 BFGS: 10 19:27:22 -1033.430762 0.3496 BFGS: 11 19:27:22 -1033.452588 0.2936 BFGS: 12 19:27:22 -1033.469716 0.2149 BFGS: 13 19:27:22 -1033.480900 0.1162 BFGS: 14 19:27:22 -1033.484394 0.0506 BFGS: 15 19:27:22 -1033.484485 0.0527 BFGS: 16 19:27:22 -1033.484887 0.0615 BFGS: 17 19:27:22 -1033.485284 0.0645 BFGS: 18 19:27:22 -1033.486878 0.0679 BFGS: 19 19:27:22 -1033.489166 0.0858 BFGS: 20 19:27:22 -1033.491253 0.0780 BFGS: 21 19:27:23 -1033.492881 0.0490 BFGS: 22 19:27:23 -1033.499448 0.0087 BFGS: 23 19:27:23 -1033.499485 0.0015 BFGS: 24 19:27:23 -1033.499461 0.0001 BFGS: 25 19:27:23 -1033.499458 0.0000 BFGS: 26 19:27:23 -1033.499460 0.0000 BFGS: 27 19:27:23 -1033.499468 0.0000 BFGS: 28 19:27:23 -1033.499466 0.0000 BFGS: 29 19:27:23 -1033.499467 0.0000 BFGS: 30 19:27:23 -1033.499466 0.0000 BFGS: 31 19:27:23 -1033.499467 0.0000 BFGS: 32 19:27:23 -1033.499466 0.0000 BFGS: 33 19:27:23 -1033.499467 0.0000 BFGS: 34 19:27:23 -1033.499466 0.0000 BFGS: 35 19:27:23 -1033.499467 0.0000 BFGS: 36 19:27:23 -1033.499466 0.0000 BFGS: 37 19:27:23 -1033.499467 0.0000 BFGS: 38 19:27:23 -1033.499466 0.0000 BFGS: 39 19:27:23 -1033.499467 0.0000 BFGS: 40 19:27:23 -1033.499466 0.0000 BFGS: 41 19:27:23 -1033.499467 0.0000 BFGS: 42 19:27:23 -1033.499466 0.0000 BFGS: 43 19:27:23 -1033.499467 0.0000 BFGS: 44 19:27:23 -1033.499466 0.0000 BFGS: 45 19:27:23 -1033.499467 0.0000 BFGS: 46 19:27:23 -1033.499466 0.0000 BFGS: 47 19:27:23 -1033.499467 0.0000 BFGS: 48 19:27:23 -1033.499466 0.0000 BFGS: 49 19:27:23 -1033.499467 0.0000 BFGS: 50 19:27:23 -1033.499466 0.0000 BFGS: 51 19:27:23 -1033.499467 0.0000 BFGS: 52 19:27:23 -1033.499466 0.0000 BFGS: 53 19:27:23 -1033.499467 0.0000 BFGS: 54 19:27:23 -1033.499466 0.0000 BFGS: 55 19:27:23 -1033.499467 0.0000 BFGS: 56 19:27:23 -1033.499466 0.0000 BFGS: 57 19:27:23 -1033.499467 0.0000 BFGS: 58 19:27:23 -1033.499466 0.0000 BFGS: 59 19:27:23 -1033.499467 0.0000 BFGS: 60 19:27:23 -1033.499466 0.0000 BFGS: 61 19:27:23 -1033.499467 0.0000 BFGS: 62 19:27:23 -1033.499466 0.0000 BFGS: 63 19:27:23 -1033.499467 0.0000 BFGS: 64 19:27:23 -1033.499466 0.0000 BFGS: 65 19:27:23 -1033.499467 0.0000 BFGS: 66 19:27:23 -1033.499466 0.0000 BFGS: 67 19:27:23 -1033.499467 0.0000 BFGS: 68 19:27:23 -1033.499466 0.0000 BFGS: 69 19:27:23 -1033.499467 0.0000 BFGS: 70 19:27:23 -1033.499466 0.0000 BFGS: 71 19:27:23 -1033.499467 0.0000 BFGS: 72 19:27:23 -1033.499466 0.0000 BFGS: 73 19:27:23 -1033.499467 0.0000 BFGS: 74 19:27:23 -1033.499466 0.0000 BFGS: 75 19:27:23 -1033.499467 0.0000 BFGS: 76 19:27:23 -1033.499466 0.0000 BFGS: 77 19:27:23 -1033.499467 0.0000 BFGS: 78 19:27:23 -1033.499466 0.0000 BFGS: 79 19:27:23 -1033.499467 0.0000 BFGS: 80 19:27:23 -1033.499466 0.0000 BFGS: 81 19:27:23 -1033.499467 0.0000 BFGS: 82 19:27:23 -1033.499466 0.0000 BFGS: 83 19:27:24 -1033.499467 0.0000 BFGS: 84 19:27:24 -1033.499466 0.0000 BFGS: 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9859 19:30:08 -1033.499467 0.0000 BFGS: 9860 19:30:08 -1033.499466 0.0000 BFGS: 9861 19:30:09 -1033.499467 0.0000 BFGS: 9862 19:30:09 -1033.499466 0.0000 BFGS: 9863 19:30:09 -1033.499467 0.0000 BFGS: 9864 19:30:09 -1033.499466 0.0000 BFGS: 9865 19:30:09 -1033.499467 0.0000 BFGS: 9866 19:30:09 -1033.499466 0.0000 BFGS: 9867 19:30:09 -1033.499467 0.0000 BFGS: 9868 19:30:09 -1033.499466 0.0000 BFGS: 9869 19:30:09 -1033.499467 0.0000 BFGS: 9870 19:30:09 -1033.499466 0.0000 BFGS: 9871 19:30:09 -1033.499467 0.0000 BFGS: 9872 19:30:09 -1033.499466 0.0000 BFGS: 9873 19:30:09 -1033.499467 0.0000 BFGS: 9874 19:30:09 -1033.499466 0.0000 BFGS: 9875 19:30:09 -1033.499467 0.0000 BFGS: 9876 19:30:09 -1033.499466 0.0000 BFGS: 9877 19:30:09 -1033.499467 0.0000 BFGS: 9878 19:30:09 -1033.499466 0.0000 BFGS: 9879 19:30:09 -1033.499467 0.0000 BFGS: 9880 19:30:09 -1033.499466 0.0000 BFGS: 9881 19:30:09 -1033.499467 0.0000 BFGS: 9882 19:30:09 -1033.499466 0.0000 BFGS: 9883 19:30:09 -1033.499467 0.0000 BFGS: 9884 19:30:09 -1033.499466 0.0000 BFGS: 9885 19:30:09 -1033.499467 0.0000 BFGS: 9886 19:30:09 -1033.499466 0.0000 BFGS: 9887 19:30:09 -1033.499467 0.0000 BFGS: 9888 19:30:09 -1033.499466 0.0000 BFGS: 9889 19:30:09 -1033.499467 0.0000 BFGS: 9890 19:30:09 -1033.499466 0.0000 BFGS: 9891 19:30:09 -1033.499467 0.0000 BFGS: 9892 19:30:09 -1033.499466 0.0000 BFGS: 9893 19:30:09 -1033.499467 0.0000 BFGS: 9894 19:30:09 -1033.499466 0.0000 BFGS: 9895 19:30:09 -1033.499467 0.0000 BFGS: 9896 19:30:09 -1033.499466 0.0000 BFGS: 9897 19:30:09 -1033.499467 0.0000 BFGS: 9898 19:30:09 -1033.499466 0.0000 BFGS: 9899 19:30:09 -1033.499467 0.0000 BFGS: 9900 19:30:09 -1033.499466 0.0000 BFGS: 9901 19:30:09 -1033.499467 0.0000 BFGS: 9902 19:30:09 -1033.499466 0.0000 BFGS: 9903 19:30:09 -1033.499467 0.0000 BFGS: 9904 19:30:09 -1033.499466 0.0000 BFGS: 9905 19:30:09 -1033.499467 0.0000 BFGS: 9906 19:30:09 -1033.499466 0.0000 BFGS: 9907 19:30:09 -1033.499467 0.0000 BFGS: 9908 19:30:09 -1033.499466 0.0000 BFGS: 9909 19:30:09 -1033.499467 0.0000 BFGS: 9910 19:30:09 -1033.499466 0.0000 BFGS: 9911 19:30:09 -1033.499467 0.0000 BFGS: 9912 19:30:09 -1033.499466 0.0000 BFGS: 9913 19:30:09 -1033.499467 0.0000 BFGS: 9914 19:30:09 -1033.499466 0.0000 BFGS: 9915 19:30:09 -1033.499467 0.0000 BFGS: 9916 19:30:09 -1033.499466 0.0000 BFGS: 9917 19:30:09 -1033.499467 0.0000 BFGS: 9918 19:30:09 -1033.499466 0.0000 BFGS: 9919 19:30:09 -1033.499467 0.0000 BFGS: 9920 19:30:10 -1033.499466 0.0000 BFGS: 9921 19:30:10 -1033.499467 0.0000 BFGS: 9922 19:30:10 -1033.499466 0.0000 BFGS: 9923 19:30:10 -1033.499467 0.0000 BFGS: 9924 19:30:10 -1033.499466 0.0000 BFGS: 9925 19:30:10 -1033.499467 0.0000 BFGS: 9926 19:30:10 -1033.499466 0.0000 BFGS: 9927 19:30:10 -1033.499467 0.0000 BFGS: 9928 19:30:10 -1033.499466 0.0000 BFGS: 9929 19:30:10 -1033.499467 0.0000 BFGS: 9930 19:30:10 -1033.499466 0.0000 BFGS: 9931 19:30:10 -1033.499467 0.0000 BFGS: 9932 19:30:10 -1033.499466 0.0000 BFGS: 9933 19:30:10 -1033.499467 0.0000 BFGS: 9934 19:30:10 -1033.499466 0.0000 BFGS: 9935 19:30:10 -1033.499467 0.0000 BFGS: 9936 19:30:10 -1033.499466 0.0000 BFGS: 9937 19:30:10 -1033.499467 0.0000 BFGS: 9938 19:30:10 -1033.499466 0.0000 BFGS: 9939 19:30:10 -1033.499467 0.0000 BFGS: 9940 19:30:10 -1033.499466 0.0000 BFGS: 9941 19:30:10 -1033.499467 0.0000 BFGS: 9942 19:30:10 -1033.499466 0.0000 BFGS: 9943 19:30:10 -1033.499467 0.0000 BFGS: 9944 19:30:10 -1033.499466 0.0000 BFGS: 9945 19:30:10 -1033.499467 0.0000 BFGS: 9946 19:30:10 -1033.499466 0.0000 BFGS: 9947 19:30:10 -1033.499467 0.0000 BFGS: 9948 19:30:10 -1033.499466 0.0000 BFGS: 9949 19:30:10 -1033.499467 0.0000 BFGS: 9950 19:30:10 -1033.499466 0.0000 BFGS: 9951 19:30:10 -1033.499467 0.0000 BFGS: 9952 19:30:10 -1033.499466 0.0000 BFGS: 9953 19:30:10 -1033.499467 0.0000 BFGS: 9954 19:30:10 -1033.499466 0.0000 BFGS: 9955 19:30:10 -1033.499467 0.0000 BFGS: 9956 19:30:10 -1033.499466 0.0000 BFGS: 9957 19:30:10 -1033.499467 0.0000 BFGS: 9958 19:30:10 -1033.499466 0.0000 BFGS: 9959 19:30:10 -1033.499467 0.0000 BFGS: 9960 19:30:10 -1033.499466 0.0000 BFGS: 9961 19:30:10 -1033.499467 0.0000 BFGS: 9962 19:30:10 -1033.499466 0.0000 BFGS: 9963 19:30:10 -1033.499467 0.0000 BFGS: 9964 19:30:10 -1033.499466 0.0000 BFGS: 9965 19:30:10 -1033.499467 0.0000 BFGS: 9966 19:30:10 -1033.499466 0.0000 BFGS: 9967 19:30:10 -1033.499467 0.0000 BFGS: 9968 19:30:10 -1033.499466 0.0000 BFGS: 9969 19:30:10 -1033.499467 0.0000 BFGS: 9970 19:30:10 -1033.499466 0.0000 BFGS: 9971 19:30:10 -1033.499467 0.0000 BFGS: 9972 19:30:10 -1033.499466 0.0000 BFGS: 9973 19:30:10 -1033.499467 0.0000 BFGS: 9974 19:30:10 -1033.499466 0.0000 BFGS: 9975 19:30:10 -1033.499467 0.0000 BFGS: 9976 19:30:10 -1033.499466 0.0000 BFGS: 9977 19:30:10 -1033.499467 0.0000 BFGS: 9978 19:30:10 -1033.499466 0.0000 BFGS: 9979 19:30:11 -1033.499467 0.0000 BFGS: 9980 19:30:11 -1033.499466 0.0000 BFGS: 9981 19:30:11 -1033.499467 0.0000 BFGS: 9982 19:30:11 -1033.499466 0.0000 BFGS: 9983 19:30:11 -1033.499467 0.0000 BFGS: 9984 19:30:11 -1033.499466 0.0000 BFGS: 9985 19:30:11 -1033.499467 0.0000 BFGS: 9986 19:30:11 -1033.499466 0.0000 BFGS: 9987 19:30:11 -1033.499467 0.0000 BFGS: 9988 19:30:11 -1033.499466 0.0000 BFGS: 9989 19:30:11 -1033.499467 0.0000 BFGS: 9990 19:30:11 -1033.499466 0.0000 BFGS: 9991 19:30:11 -1033.499467 0.0000 BFGS: 9992 19:30:11 -1033.499466 0.0000 BFGS: 9993 19:30:11 -1033.499467 0.0000 BFGS: 9994 19:30:11 -1033.499466 0.0000 BFGS: 9995 19:30:11 -1033.499467 0.0000 BFGS: 9996 19:30:11 -1033.499466 0.0000 BFGS: 9997 19:30:11 -1033.499467 0.0000 BFGS: 9998 19:30:11 -1033.499466 0.0000 BFGS: 9999 19:30:11 -1033.499467 0.0000 BFGS: 10000 19:30:11 -1033.499466 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.8636301804345907e-08 eV/Angstrom Maximum stress component: 1.2789607849257469e-09 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [5.00000000e-01 1.14903959e-29 0.00000000e+00] [1.00000000e+00 5.00000000e-01 4.38788643e-17] [5.00000000e-01 5.00000000e-01 4.38788643e-17] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [1.79857303e-01 3.14559323e-30 4.57471704e-32] [1.00000000e+00 1.79857303e-01 0.00000000e+00] [8.20142697e-01 8.20142697e-01 4.38788643e-17] [8.46523970e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.13190636e-01 3.33333333e-01] [4.86809364e-01 1.53476030e-01 3.33333333e-01] [5.13190636e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 8.46523970e-01 6.66666667e-01] [1.53476030e-01 4.86809364e-01 6.66666667e-01] [8.20142697e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 8.20142697e-01 4.38788643e-17] [1.79857303e-01 1.79857303e-01 0.00000000e+00] [4.86809364e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 1.53476030e-01 3.33333333e-01] [8.46523970e-01 5.13190636e-01 3.33333333e-01] [1.53476030e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.86809364e-01 6.66666667e-01] [5.13190636e-01 8.46523970e-01 6.66666667e-01] [5.40644049e-01 4.59355951e-01 2.63779407e-01] [5.40644049e-01 8.12880985e-02 2.63779407e-01] [9.18711901e-01 4.59355951e-01 2.63779407e-01] [4.59355951e-01 5.40644049e-01 7.36220593e-01] [8.12880985e-02 5.40644049e-01 7.36220593e-01] [4.59355951e-01 9.18711901e-01 7.36220593e-01] [2.07310716e-01 7.92689284e-01 5.97112740e-01] [2.07310716e-01 4.14621432e-01 5.97112740e-01] [5.85378568e-01 7.92689284e-01 5.97112740e-01] [1.26022617e-01 8.73977383e-01 6.95539266e-02] [7.47954765e-01 8.73977383e-01 6.95539266e-02] [1.26022617e-01 2.52045235e-01 6.95539266e-02] [8.73977383e-01 1.26022617e-01 9.30446073e-01] [8.73977383e-01 7.47954765e-01 9.30446073e-01] [2.52045235e-01 1.26022617e-01 9.30446073e-01] [7.92689284e-01 2.07310716e-01 4.02887260e-01] [4.14621432e-01 2.07310716e-01 4.02887260e-01] [7.92689284e-01 5.85378568e-01 4.02887260e-01]] cellpar = Cell([[14.424518414913239, -5.9135481009970734e-18, -4.508899767920842e-19], [-7.212259207456619, 12.491999384671317, 1.2560844459158838e-18], [-1.5786790547793153e-19, 1.7857695350945932e-16, 4.997202725683296]]) forces = [[ 3.97722733e-24 -1.43515829e-24 -3.52732946e-22] [ 1.07716573e-24 1.00461080e-24 -4.40916183e-22] [-2.23719037e-24 1.86570578e-24 2.93944122e-22] [-4.97153416e-24 2.58328493e-24 2.35155297e-22] [-2.23719037e-24 2.15273744e-24 -2.93944122e-23] [ 5.05439306e-24 -3.30086407e-24 -1.76366473e-22] [ 3.97722733e-24 -1.43515829e-24 -3.52732946e-22] [ 1.07716573e-24 1.00461080e-24 -4.40916183e-22] [-2.23719037e-24 1.86570578e-24 2.93944122e-22] [-4.47438074e-24 1.72218995e-24 2.05760885e-22] [-2.48576708e-25 -3.01383241e-24 -3.23338534e-22] [-1.24288354e-24 -4.30547488e-25 5.58493831e-22] [ 2.81720269e-24 -1.14812663e-24 2.64549710e-22] [ 2.90006159e-24 3.01383241e-24 2.64549710e-22] [-1.90575476e-24 -4.30547488e-25 -3.23338534e-22] [-4.47438074e-24 1.72218995e-24 2.05760885e-22] [-2.48576708e-25 -3.01383241e-24 -3.23338534e-22] [-1.24288354e-24 -4.30547488e-25 5.58493831e-22] [-7.14778601e-09 3.67429826e-23 -2.93943898e-22] [ 3.57389300e-09 -6.19016427e-09 -4.70311217e-22] [ 3.57389300e-09 6.19016427e-09 -4.70310196e-22] [-7.14778601e-09 -3.67371219e-23 -2.35155074e-22] [ 3.57389300e-09 -6.19016427e-09 -2.93944744e-22] [ 3.57389300e-09 6.19016427e-09 4.70310994e-22] [-7.14778601e-09 3.67429826e-23 -3.10478255e-22] [ 3.57389300e-09 -6.19016427e-09 -4.74904094e-22] [ 3.57389300e-09 6.19016427e-09 -4.62961593e-22] [ 7.14778601e-09 -7.34830349e-23 2.35155074e-22] [-3.57389300e-09 6.19016427e-09 5.29100042e-22] [-3.57389300e-09 -6.19016427e-09 -3.98998261e-28] [ 7.14778601e-09 -3.67429826e-23 2.93943898e-22] [-3.57389300e-09 6.19016427e-09 6.22427909e-28] [-3.57389300e-09 -6.19016427e-09 -3.98998261e-28] [ 7.14778601e-09 -3.67429826e-23 2.36992225e-22] [-3.57389300e-09 6.19016427e-09 5.48390125e-22] [-3.57389300e-09 -6.19016427e-09 -7.34900204e-24] [-2.47997648e-08 1.43181509e-08 -4.76136035e-09] [ 1.69804169e-22 -2.86363018e-08 -4.76136035e-09] [ 2.47997648e-08 1.43181509e-08 -4.76136035e-09] [ 2.47997648e-08 -1.43181509e-08 4.76136035e-09] [-2.47997648e-08 -1.43181509e-08 4.76136035e-09] [-1.69804169e-22 2.86363018e-08 4.76136035e-09] [-2.47997648e-08 1.43181509e-08 -4.76136035e-09] [ 1.69804169e-22 -2.86363018e-08 -4.76136035e-09] [ 2.47997648e-08 1.43181509e-08 -4.76136035e-09] [ 2.47997648e-08 -1.43181509e-08 4.76136035e-09] [-2.47997648e-08 -1.43181509e-08 4.76136035e-09] [-1.69804169e-22 2.86363018e-08 4.76136035e-09] [-2.47997648e-08 1.43181509e-08 -4.76136035e-09] [-5.11047180e-22 -2.86363018e-08 -4.76136035e-09] [ 2.47997648e-08 1.43181509e-08 -4.76136035e-09] [ 2.47997648e-08 -1.43181509e-08 4.76136035e-09] [-2.47997648e-08 -1.43181509e-08 4.76136035e-09] [ 3.41020711e-22 2.86363018e-08 4.76136035e-09]] stress = [-1.27896078e-09 -1.27896078e-09 2.65363596e-11 -3.31021128e-25 2.55389882e-29 -3.82657677e-24] energy per atom = -19.13887900840675 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0