element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_194_ghk_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.0903', '1.0201976', '0.46758449', '0.24575132', '0.41647772', '0.43139423', '0.39644944'] 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. ] [0.46758449 0.93516898 0.25 ] [0.24575132 0.49150264 0.41647772] [0.43139423 0.86278846 0.39644944]] spacegroup = 194 cell = [[10.0903, 0, 0], [-5.04515, 8.7384561318061, 0], [0, 0, 10.2941]] ========================================= Step Time Energy fmax BFGS: 0 01:31:35 -684.230081 4.133734 BFGS: 1 01:31:36 -687.740242 1.881056 BFGS: 2 01:31:36 -688.481057 0.699207 BFGS: 3 01:31:37 -688.590761 0.406450 BFGS: 4 01:31:38 -688.599328 0.385949 BFGS: 5 01:31:38 -688.608232 0.361912 BFGS: 6 01:31:39 -688.620031 0.340172 BFGS: 7 01:31:39 -688.638476 0.304428 BFGS: 8 01:31:40 -688.656207 0.263202 BFGS: 9 01:31:40 -688.673989 0.227250 BFGS: 10 01:31:40 -688.687085 0.192108 BFGS: 11 01:31:40 -688.700770 0.144383 BFGS: 12 01:31:40 -688.706959 0.087007 BFGS: 13 01:31:41 -688.708295 0.060405 BFGS: 14 01:31:41 -688.708965 0.062008 BFGS: 15 01:31:41 -688.709740 0.062384 BFGS: 16 01:31:41 -688.710571 0.058256 BFGS: 17 01:31:42 -688.711765 0.044414 BFGS: 18 01:31:42 -688.712758 0.033401 BFGS: 19 01:31:42 -688.713143 0.024525 BFGS: 20 01:31:42 -688.713203 0.025873 BFGS: 21 01:31:42 -688.709939 0.026501 BFGS: 22 01:31:43 -688.709965 0.028131 BFGS: 23 01:31:43 -688.710198 0.030825 BFGS: 24 01:31:43 -688.711100 0.053890 BFGS: 25 01:31:43 -688.709071 0.083549 BFGS: 26 01:31:44 -688.711184 0.097118 BFGS: 27 01:31:44 -688.713488 0.100425 BFGS: 28 01:31:44 -688.715717 0.097592 BFGS: 29 01:31:45 -688.717931 0.090681 BFGS: 30 01:31:45 -688.719905 0.080937 BFGS: 31 01:31:45 -688.721765 0.069228 BFGS: 32 01:31:45 -688.719973 0.055956 BFGS: 33 01:31:46 -688.721185 0.042675 BFGS: 34 01:31:46 -688.722101 0.028612 BFGS: 35 01:31:46 -688.722586 0.014043 BFGS: 36 01:31:46 -688.722908 0.000948 BFGS: 37 01:31:47 -688.722899 0.000219 BFGS: 38 01:31:47 -688.722904 0.000169 BFGS: 39 01:31:47 -688.722902 0.000115 BFGS: 40 01:31:47 -688.722915 0.000028 BFGS: 41 01:31:48 -688.722915 0.000003 BFGS: 42 01:31:48 -688.722912 0.000000 BFGS: 43 01:31:48 -688.722903 0.000001 BFGS: 44 01:31:49 -688.722904 0.000000 BFGS: 45 01:31:49 -688.722901 0.000000 BFGS: 46 01:31:50 -688.722896 0.000021 BFGS: 47 01:31:50 -688.722896 0.000001 BFGS: 48 01:31:51 -688.722899 0.000000 BFGS: 49 01:31:51 -688.722892 0.000000 BFGS: 50 01:31:52 -688.722897 0.000000 BFGS: 51 01:31:53 -688.722896 0.000000 BFGS: 52 01:31:54 -688.722893 0.000000 BFGS: 53 01:31:55 -688.722897 0.000000 BFGS: 54 01:31:56 -688.722893 0.000000 BFGS: 55 01:31:56 -688.722894 0.000000 BFGS: 56 01:31:57 -688.722893 0.000000 BFGS: 57 01:31:57 -688.722894 0.000000 BFGS: 58 01:31:57 -688.722893 0.000000 BFGS: 59 01:31:58 -688.722894 0.000000 BFGS: 60 01:31:59 -688.722893 0.000000 BFGS: 61 01:31:59 -688.722895 0.000000 BFGS: 62 01:32:00 -688.722893 0.000000 BFGS: 63 01:32:00 -688.722895 0.000000 BFGS: 64 01:32:01 -688.722893 0.000000 BFGS: 65 01:32:01 -688.722895 0.000000 BFGS: 66 01:32:02 -688.722893 0.000000 BFGS: 67 01:32:02 -688.722895 0.000000 BFGS: 68 01:32:03 -688.722893 0.000000 BFGS: 69 01:32:03 -688.722895 0.000000 BFGS: 70 01:32:04 -688.722894 0.000000 BFGS: 71 01:32:04 -688.722895 0.000000 BFGS: 72 01:32:04 -688.722893 0.000000 BFGS: 73 01:32:05 -688.722894 0.000000 BFGS: 74 01:32:05 -688.722895 0.000000 BFGS: 75 01:32:05 -688.722893 0.000000 BFGS: 76 01:32:06 -688.722894 0.000000 BFGS: 77 01:32:06 -688.722895 0.000000 BFGS: 78 01:32:06 -688.722893 0.000000 BFGS: 79 01:32:06 -688.722894 0.000000 BFGS: 80 01:32:07 -688.722894 0.000000 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9839 02:40:13 -688.722894 0.000000 BFGS: 9840 02:40:13 -688.722894 0.000000 BFGS: 9841 02:40:14 -688.722897 0.000000 BFGS: 9842 02:40:14 -688.722894 0.000000 BFGS: 9843 02:40:15 -688.722894 0.000000 BFGS: 9844 02:40:15 -688.722894 0.000000 BFGS: 9845 02:40:15 -688.722894 0.000000 BFGS: 9846 02:40:16 -688.722894 0.000000 BFGS: 9847 02:40:16 -688.722896 0.000000 BFGS: 9848 02:40:16 -688.722894 0.000000 BFGS: 9849 02:40:17 -688.722894 0.000000 BFGS: 9850 02:40:17 -688.722894 0.000000 BFGS: 9851 02:40:17 -688.722894 0.000000 BFGS: 9852 02:40:18 -688.722894 0.000000 BFGS: 9853 02:40:18 -688.722896 0.000000 BFGS: 9854 02:40:18 -688.722894 0.000000 BFGS: 9855 02:40:19 -688.722894 0.000000 BFGS: 9856 02:40:19 -688.722894 0.000000 BFGS: 9857 02:40:19 -688.722894 0.000000 BFGS: 9858 02:40:20 -688.722894 0.000000 BFGS: 9859 02:40:20 -688.722894 0.000000 BFGS: 9860 02:40:20 -688.722897 0.000000 BFGS: 9861 02:40:21 -688.722894 0.000000 BFGS: 9862 02:40:21 -688.722894 0.000000 BFGS: 9863 02:40:22 -688.722894 0.000000 BFGS: 9864 02:40:23 -688.722894 0.000000 BFGS: 9865 02:40:24 -688.722893 0.000000 BFGS: 9866 02:40:25 -688.722894 0.000000 BFGS: 9867 02:40:25 -688.722894 0.000000 BFGS: 9868 02:40:26 -688.722897 0.000000 BFGS: 9869 02:40:26 -688.722894 0.000000 BFGS: 9870 02:40:27 -688.722894 0.000000 BFGS: 9871 02:40:27 -688.722894 0.000000 BFGS: 9872 02:40:27 -688.722894 0.000000 BFGS: 9873 02:40:28 -688.722894 0.000000 BFGS: 9874 02:40:28 -688.722896 0.000000 BFGS: 9875 02:40:28 -688.722894 0.000000 BFGS: 9876 02:40:29 -688.722894 0.000000 BFGS: 9877 02:40:29 -688.722894 0.000000 BFGS: 9878 02:40:30 -688.722894 0.000000 BFGS: 9879 02:40:30 -688.722894 0.000000 BFGS: 9880 02:40:30 -688.722896 0.000000 BFGS: 9881 02:40:31 -688.722894 0.000000 BFGS: 9882 02:40:31 -688.722894 0.000000 BFGS: 9883 02:40:31 -688.722894 0.000000 BFGS: 9884 02:40:32 -688.722894 0.000000 BFGS: 9885 02:40:32 -688.722894 0.000000 BFGS: 9886 02:40:32 -688.722894 0.000000 BFGS: 9887 02:40:33 -688.722897 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-688.722894 0.000000 BFGS: 9937 02:40:48 -688.722894 0.000000 BFGS: 9938 02:40:48 -688.722894 0.000000 BFGS: 9939 02:40:48 -688.722894 0.000000 BFGS: 9940 02:40:48 -688.722893 0.000000 BFGS: 9941 02:40:49 -688.722894 0.000000 BFGS: 9942 02:40:49 -688.722894 0.000000 BFGS: 9943 02:40:49 -688.722897 0.000000 BFGS: 9944 02:40:49 -688.722894 0.000000 BFGS: 9945 02:40:50 -688.722894 0.000000 BFGS: 9946 02:40:50 -688.722894 0.000000 BFGS: 9947 02:40:50 -688.722894 0.000000 BFGS: 9948 02:40:50 -688.722894 0.000000 BFGS: 9949 02:40:51 -688.722896 0.000000 BFGS: 9950 02:40:51 -688.722894 0.000000 BFGS: 9951 02:40:51 -688.722894 0.000000 BFGS: 9952 02:40:52 -688.722894 0.000000 BFGS: 9953 02:40:52 -688.722894 0.000000 BFGS: 9954 02:40:52 -688.722894 0.000000 BFGS: 9955 02:40:52 -688.722896 0.000000 BFGS: 9956 02:40:53 -688.722894 0.000000 BFGS: 9957 02:40:53 -688.722894 0.000000 BFGS: 9958 02:40:54 -688.722894 0.000000 BFGS: 9959 02:40:54 -688.722894 0.000000 BFGS: 9960 02:40:54 -688.722894 0.000000 BFGS: 9961 02:40:55 -688.722894 0.000000 BFGS: 9962 02:40:55 -688.722897 0.000000 BFGS: 9963 02:40:55 -688.722894 0.000000 BFGS: 9964 02:40:55 -688.722894 0.000000 BFGS: 9965 02:40:56 -688.722894 0.000000 BFGS: 9966 02:40:56 -688.722894 0.000000 BFGS: 9967 02:40:56 -688.722893 0.000000 BFGS: 9968 02:40:57 -688.722894 0.000000 BFGS: 9969 02:40:57 -688.722894 0.000000 BFGS: 9970 02:40:57 -688.722897 0.000000 BFGS: 9971 02:40:58 -688.722894 0.000000 BFGS: 9972 02:40:58 -688.722894 0.000000 BFGS: 9973 02:40:58 -688.722894 0.000000 BFGS: 9974 02:40:58 -688.722894 0.000000 BFGS: 9975 02:40:59 -688.722894 0.000000 BFGS: 9976 02:40:59 -688.722896 0.000000 BFGS: 9977 02:40:59 -688.722894 0.000000 BFGS: 9978 02:41:00 -688.722894 0.000000 BFGS: 9979 02:41:00 -688.722894 0.000000 BFGS: 9980 02:41:00 -688.722894 0.000000 BFGS: 9981 02:41:01 -688.722894 0.000000 BFGS: 9982 02:41:01 -688.722894 0.000000 BFGS: 9983 02:41:02 -688.722897 0.000000 BFGS: 9984 02:41:02 -688.722894 0.000000 BFGS: 9985 02:41:03 -688.722894 0.000000 BFGS: 9986 02:41:03 -688.722894 0.000000 BFGS: 9987 02:41:03 -688.722894 0.000000 BFGS: 9988 02:41:04 -688.722893 0.000000 BFGS: 9989 02:41:04 -688.722894 0.000000 BFGS: 9990 02:41:04 -688.722894 0.000000 BFGS: 9991 02:41:05 -688.722897 0.000000 BFGS: 9992 02:41:05 -688.722894 0.000000 BFGS: 9993 02:41:05 -688.722894 0.000000 BFGS: 9994 02:41:06 -688.722894 0.000000 BFGS: 9995 02:41:06 -688.722894 0.000000 BFGS: 9996 02:41:06 -688.722894 0.000000 BFGS: 9997 02:41:07 -688.722896 0.000000 BFGS: 9998 02:41:08 -688.722894 0.000000 BFGS: 9999 02:41:09 -688.722894 0.000000 BFGS: 10000 02:41:09 -688.722894 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.580785471413273e-08 eV/Angstrom Maximum stress component: 8.841613547656519e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 4.75468394e-33 3.87941433e-52] [1.00000000e+00 5.00000000e-01 1.31491728e-51] [5.00000000e-01 5.00000000e-01 1.91112201e-51] [5.00000000e-01 4.75452578e-33 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.54523947e-01 9.09047894e-01 2.50000000e-01] [9.09521059e-02 5.45476053e-01 2.50000000e-01] [4.54523947e-01 5.45476053e-01 2.50000000e-01] [5.45476053e-01 9.09521059e-02 7.50000000e-01] [9.09047894e-01 4.54523947e-01 7.50000000e-01] [5.45476053e-01 4.54523947e-01 7.50000000e-01] [2.52506163e-01 5.05012327e-01 4.21765848e-01] [4.94987673e-01 7.47493837e-01 4.21765848e-01] [2.52506163e-01 7.47493837e-01 4.21765848e-01] [7.47493837e-01 4.94987673e-01 9.21765848e-01] [5.05012327e-01 2.52506163e-01 9.21765848e-01] [7.47493837e-01 2.52506163e-01 9.21765848e-01] [5.05012327e-01 2.52506163e-01 5.78234152e-01] [7.47493837e-01 4.94987673e-01 5.78234152e-01] [7.47493837e-01 2.52506163e-01 5.78234152e-01] [4.94987673e-01 7.47493837e-01 7.82341520e-02] [2.52506163e-01 5.05012327e-01 7.82341520e-02] [2.52506163e-01 7.47493837e-01 7.82341520e-02] [4.31181885e-01 8.62363771e-01 4.02172507e-01] [1.37636229e-01 5.68818115e-01 4.02172507e-01] [4.31181885e-01 5.68818115e-01 4.02172507e-01] [5.68818115e-01 1.37636229e-01 9.02172507e-01] [8.62363771e-01 4.31181885e-01 9.02172507e-01] [5.68818115e-01 4.31181885e-01 9.02172507e-01] [8.62363771e-01 4.31181885e-01 5.97827493e-01] [5.68818115e-01 1.37636229e-01 5.97827493e-01] [5.68818115e-01 4.31181885e-01 5.97827493e-01] [1.37636229e-01 5.68818115e-01 9.78274932e-02] [4.31181885e-01 8.62363771e-01 9.78274932e-02] [4.31181885e-01 5.68818115e-01 9.78274932e-02]] cellpar = Cell([[10.289893531326456, 3.0481626448735317e-18, 2.8760920569268065e-37], [-5.144946765663228, 8.911309200365876, -1.1897340800012552e-36], [1.6237301845467355e-36, 2.8188687703623406e-36, 10.226763056108897]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.53391142e-22 -2.05656552e-09 2.70700164e-22] [ 1.78103798e-09 1.02828276e-09 1.80466776e-22] [-1.78103798e-09 1.02828276e-09 -1.80466776e-22] [-2.26919769e-22 2.05656552e-09 -2.70700164e-22] [-1.78103798e-09 -1.02828276e-09 -1.80466776e-22] [ 1.78103798e-09 -1.02828276e-09 1.80466776e-22] [-1.83462044e-22 -3.58078547e-08 -7.11134837e-10] [ 3.10105118e-08 1.79039274e-08 -7.11134837e-10] [-3.10105118e-08 1.79039274e-08 -7.11134837e-10] [-8.78894954e-23 3.58078547e-08 -7.11134837e-10] [-3.10105118e-08 -1.79039274e-08 -7.11134837e-10] [ 3.10105118e-08 -1.79039274e-08 -7.11134837e-10] [-3.10105118e-08 -1.79039274e-08 7.11134837e-10] [ 7.25072851e-22 3.58078547e-08 7.11134837e-10] [ 3.10105118e-08 -1.79039274e-08 7.11134837e-10] [ 3.10105118e-08 1.79039274e-08 7.11134837e-10] [-2.72761252e-22 -3.58078547e-08 7.11134837e-10] [-3.10105118e-08 1.79039274e-08 7.11134837e-10] [-7.26289377e-22 -4.49146104e-10 -7.78880138e-09] [ 3.88971936e-10 2.24573052e-10 -7.78880138e-09] [-3.88971936e-10 2.24573052e-10 -7.78880138e-09] [ 8.17105733e-22 4.49146104e-10 -7.78880138e-09] [-3.88971936e-10 -2.24573052e-10 -7.78880138e-09] [ 3.88971936e-10 -2.24573052e-10 -7.78880138e-09] [-3.88971936e-10 -2.24573052e-10 7.78880138e-09] [ 2.47991526e-26 4.49146104e-10 7.78880138e-09] [ 3.88971936e-10 -2.24573052e-10 7.78880138e-09] [ 3.88971936e-10 2.24573052e-10 7.78880138e-09] [-6.35524720e-22 -4.49146104e-10 7.78880138e-09] [-3.88971936e-10 2.24573052e-10 7.78880138e-09]] stress = [-4.66717806e-10 -4.66717806e-10 -8.84161355e-10 -1.47730250e-30 2.92004018e-46 5.98894656e-24] energy per atom = -19.13119149299465 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0