element(s): ['O', 'Ti'] AFLOW prototype label: A2B_tI24_141_h_c Parameter names: ['a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0231', '1.4227889', '0.53191384', '0.23345488'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0. 0.28191384 0.35845488] [0. 0.25 0.125 ]] spacegroup = 141 cell = [[6.0231, 0, 0], [0, 6.0231, 0], [0, 0, 8.5696]] ========================================= Step Time Energy fmax BFGS: 0 13:50:18 -303.792614 3.808101 BFGS: 1 13:50:18 -306.301710 2.333378 BFGS: 2 13:50:18 -307.485362 0.540489 BFGS: 3 13:50:19 -307.542802 0.257439 BFGS: 4 13:50:19 -307.545732 0.229364 BFGS: 5 13:50:19 -307.550668 0.193522 BFGS: 6 13:50:19 -307.563234 0.172600 BFGS: 7 13:50:19 -307.579085 0.221977 BFGS: 8 13:50:19 -307.593542 0.205239 BFGS: 9 13:50:19 -307.604872 0.140180 BFGS: 10 13:50:19 -307.610482 0.074232 BFGS: 11 13:50:19 -307.612100 0.053669 BFGS: 12 13:50:19 -307.613158 0.030136 BFGS: 13 13:50:19 -307.613347 0.014115 BFGS: 14 13:50:20 -307.613407 0.019564 BFGS: 15 13:50:20 -307.613427 0.020910 BFGS: 16 13:50:20 -307.613461 0.022624 BFGS: 17 13:50:20 -307.613581 0.024219 BFGS: 18 13:50:20 -307.613710 0.024824 BFGS: 19 13:50:20 -307.613840 0.023488 BFGS: 20 13:50:20 -307.613079 0.019002 BFGS: 21 13:50:20 -307.613237 0.007530 BFGS: 22 13:50:20 -307.613842 0.001124 BFGS: 23 13:50:20 -307.613841 0.000088 BFGS: 24 13:50:20 -307.613322 0.000188 BFGS: 25 13:50:20 -307.613334 0.000074 BFGS: 26 13:50:20 -307.613327 0.000087 BFGS: 27 13:50:20 -307.613337 0.000004 BFGS: 28 13:50:21 -307.613335 0.000000 BFGS: 29 13:50:21 -307.613334 0.000000 BFGS: 30 13:50:21 -307.613334 0.000000 BFGS: 31 13:50:21 -307.613334 0.000000 BFGS: 32 13:50:21 -307.613334 0.000000 BFGS: 33 13:50:21 -307.613334 0.000000 BFGS: 34 13:50:21 -307.613334 0.000000 BFGS: 35 13:50:21 -307.613334 0.000000 BFGS: 36 13:50:21 -307.613334 0.000000 BFGS: 37 13:50:21 -307.613334 0.000000 BFGS: 38 13:50:21 -307.613334 0.000000 BFGS: 39 13:50:21 -307.613334 0.000000 BFGS: 40 13:50:21 -307.613334 0.000000 BFGS: 41 13:50:21 -307.613334 0.000000 BFGS: 42 13:50:21 -307.613334 0.000000 BFGS: 43 13:50:21 -307.613334 0.000000 BFGS: 44 13:50:21 -307.613334 0.000000 BFGS: 45 13:50:21 -307.613334 0.000000 BFGS: 46 13:50:21 -307.613334 0.000000 BFGS: 47 13:50:21 -307.613334 0.000000 BFGS: 48 13:50:21 -307.613334 0.000000 BFGS: 49 13:50:21 -307.613334 0.000000 BFGS: 50 13:50:21 -307.613334 0.000000 BFGS: 51 13:50:22 -307.613334 0.000000 BFGS: 52 13:50:22 -307.613334 0.000000 BFGS: 53 13:50:22 -307.613334 0.000000 BFGS: 54 13:50:22 -307.613334 0.000000 BFGS: 55 13:50:22 -307.613334 0.000000 BFGS: 56 13:50:22 -307.613334 0.000000 BFGS: 57 13:50:22 -307.613334 0.000000 BFGS: 58 13:50:22 -307.613334 0.000000 BFGS: 59 13:50:22 -307.613334 0.000000 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9819 13:53:36 -307.613334 0.000000 BFGS: 9820 13:53:36 -307.613334 0.000000 BFGS: 9821 13:53:36 -307.613334 0.000000 BFGS: 9822 13:53:36 -307.613334 0.000000 BFGS: 9823 13:53:36 -307.613334 0.000000 BFGS: 9824 13:53:36 -307.613334 0.000000 BFGS: 9825 13:53:36 -307.613334 0.000000 BFGS: 9826 13:53:36 -307.613334 0.000000 BFGS: 9827 13:53:36 -307.613334 0.000000 BFGS: 9828 13:53:36 -307.613334 0.000000 BFGS: 9829 13:53:36 -307.613334 0.000000 BFGS: 9830 13:53:36 -307.613334 0.000000 BFGS: 9831 13:53:36 -307.613334 0.000000 BFGS: 9832 13:53:36 -307.613334 0.000000 BFGS: 9833 13:53:36 -307.613334 0.000000 BFGS: 9834 13:53:36 -307.613334 0.000000 BFGS: 9835 13:53:36 -307.613334 0.000000 BFGS: 9836 13:53:36 -307.613334 0.000000 BFGS: 9837 13:53:36 -307.613334 0.000000 BFGS: 9838 13:53:36 -307.613334 0.000000 BFGS: 9839 13:53:36 -307.613334 0.000000 BFGS: 9840 13:53:36 -307.613334 0.000000 BFGS: 9841 13:53:36 -307.613334 0.000000 BFGS: 9842 13:53:36 -307.613334 0.000000 BFGS: 9843 13:53:36 -307.613334 0.000000 BFGS: 9844 13:53:37 -307.613334 0.000000 BFGS: 9845 13:53:37 -307.613334 0.000000 BFGS: 9846 13:53:37 -307.613334 0.000000 BFGS: 9847 13:53:37 -307.613334 0.000000 BFGS: 9848 13:53:37 -307.613334 0.000000 BFGS: 9849 13:53:37 -307.613334 0.000000 BFGS: 9850 13:53:37 -307.613334 0.000000 BFGS: 9851 13:53:37 -307.613334 0.000000 BFGS: 9852 13:53:37 -307.613334 0.000000 BFGS: 9853 13:53:37 -307.613334 0.000000 BFGS: 9854 13:53:37 -307.613334 0.000000 BFGS: 9855 13:53:37 -307.613334 0.000000 BFGS: 9856 13:53:37 -307.613334 0.000000 BFGS: 9857 13:53:37 -307.613334 0.000000 BFGS: 9858 13:53:37 -307.613334 0.000000 BFGS: 9859 13:53:37 -307.613334 0.000000 BFGS: 9860 13:53:37 -307.613334 0.000000 BFGS: 9861 13:53:37 -307.613334 0.000000 BFGS: 9862 13:53:37 -307.613334 0.000000 BFGS: 9863 13:53:37 -307.613334 0.000000 BFGS: 9864 13:53:37 -307.613334 0.000000 BFGS: 9865 13:53:37 -307.613334 0.000000 BFGS: 9866 13:53:37 -307.613334 0.000000 BFGS: 9867 13:53:37 -307.613334 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9892 13:53:37 -307.613334 0.000000 BFGS: 9893 13:53:37 -307.613334 0.000000 BFGS: 9894 13:53:37 -307.613334 0.000000 BFGS: 9895 13:53:37 -307.613334 0.000000 BFGS: 9896 13:53:37 -307.613334 0.000000 BFGS: 9897 13:53:37 -307.613334 0.000000 BFGS: 9898 13:53:37 -307.613334 0.000000 BFGS: 9899 13:53:37 -307.613334 0.000000 BFGS: 9900 13:53:37 -307.613334 0.000000 BFGS: 9901 13:53:37 -307.613334 0.000000 BFGS: 9902 13:53:37 -307.613334 0.000000 BFGS: 9903 13:53:37 -307.613334 0.000000 BFGS: 9904 13:53:37 -307.613334 0.000000 BFGS: 9905 13:53:37 -307.613334 0.000000 BFGS: 9906 13:53:37 -307.613334 0.000000 BFGS: 9907 13:53:37 -307.613334 0.000000 BFGS: 9908 13:53:37 -307.613334 0.000000 BFGS: 9909 13:53:37 -307.613334 0.000000 BFGS: 9910 13:53:37 -307.613334 0.000000 BFGS: 9911 13:53:37 -307.613334 0.000000 BFGS: 9912 13:53:37 -307.613334 0.000000 BFGS: 9913 13:53:37 -307.613334 0.000000 BFGS: 9914 13:53:37 -307.613334 0.000000 BFGS: 9915 13:53:37 -307.613334 0.000000 BFGS: 9916 13:53:37 -307.613334 0.000000 BFGS: 9917 13:53:37 -307.613334 0.000000 BFGS: 9918 13:53:37 -307.613334 0.000000 BFGS: 9919 13:53:37 -307.613334 0.000000 BFGS: 9920 13:53:37 -307.613334 0.000000 BFGS: 9921 13:53:37 -307.613334 0.000000 BFGS: 9922 13:53:37 -307.613334 0.000000 BFGS: 9923 13:53:37 -307.613334 0.000000 BFGS: 9924 13:53:37 -307.613334 0.000000 BFGS: 9925 13:53:37 -307.613334 0.000000 BFGS: 9926 13:53:37 -307.613334 0.000000 BFGS: 9927 13:53:37 -307.613334 0.000000 BFGS: 9928 13:53:37 -307.613334 0.000000 BFGS: 9929 13:53:37 -307.613334 0.000000 BFGS: 9930 13:53:37 -307.613334 0.000000 BFGS: 9931 13:53:37 -307.613334 0.000000 BFGS: 9932 13:53:37 -307.613334 0.000000 BFGS: 9933 13:53:37 -307.613334 0.000000 BFGS: 9934 13:53:37 -307.613334 0.000000 BFGS: 9935 13:53:37 -307.613334 0.000000 BFGS: 9936 13:53:37 -307.613334 0.000000 BFGS: 9937 13:53:37 -307.613334 0.000000 BFGS: 9938 13:53:37 -307.613334 0.000000 BFGS: 9939 13:53:37 -307.613334 0.000000 BFGS: 9940 13:53:37 -307.613334 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9965 13:53:38 -307.613334 0.000000 BFGS: 9966 13:53:38 -307.613334 0.000000 BFGS: 9967 13:53:38 -307.613334 0.000000 BFGS: 9968 13:53:38 -307.613334 0.000000 BFGS: 9969 13:53:38 -307.613334 0.000000 BFGS: 9970 13:53:38 -307.613334 0.000000 BFGS: 9971 13:53:38 -307.613334 0.000000 BFGS: 9972 13:53:38 -307.613334 0.000000 BFGS: 9973 13:53:38 -307.613334 0.000000 BFGS: 9974 13:53:38 -307.613334 0.000000 BFGS: 9975 13:53:38 -307.613334 0.000000 BFGS: 9976 13:53:38 -307.613334 0.000000 BFGS: 9977 13:53:38 -307.613334 0.000000 BFGS: 9978 13:53:38 -307.613334 0.000000 BFGS: 9979 13:53:38 -307.613334 0.000000 BFGS: 9980 13:53:38 -307.613334 0.000000 BFGS: 9981 13:53:38 -307.613334 0.000000 BFGS: 9982 13:53:38 -307.613334 0.000000 BFGS: 9983 13:53:38 -307.613334 0.000000 BFGS: 9984 13:53:38 -307.613334 0.000000 BFGS: 9985 13:53:38 -307.613334 0.000000 BFGS: 9986 13:53:38 -307.613334 0.000000 BFGS: 9987 13:53:38 -307.613334 0.000000 BFGS: 9988 13:53:38 -307.613334 0.000000 BFGS: 9989 13:53:38 -307.613334 0.000000 BFGS: 9990 13:53:38 -307.613334 0.000000 BFGS: 9991 13:53:38 -307.613334 0.000000 BFGS: 9992 13:53:38 -307.613334 0.000000 BFGS: 9993 13:53:38 -307.613334 0.000000 BFGS: 9994 13:53:38 -307.613334 0.000000 BFGS: 9995 13:53:38 -307.613334 0.000000 BFGS: 9996 13:53:38 -307.613334 0.000000 BFGS: 9997 13:53:38 -307.613334 0.000000 BFGS: 9998 13:53:38 -307.613334 0.000000 BFGS: 9999 13:53:38 -307.613334 0.000000 BFGS: 10000 13:53:38 -307.613334 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.1250598256643443e-08 eV/Angstrom Maximum stress component: 2.0047626527185006e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.54254848e-33 2.99436433e-01 3.50281816e-01] [5.00000000e-01 2.00563567e-01 8.50281816e-01] [7.00563567e-01 5.00000000e-01 6.00281816e-01] [7.99436433e-01 2.94924016e-16 1.00281816e-01] [5.00000000e-01 2.99436433e-01 3.99718184e-01] [1.38730100e-31 2.00563567e-01 8.99718184e-01] [7.99436433e-01 5.00000000e-01 1.49718184e-01] [7.00563567e-01 2.94924016e-16 6.49718184e-01] [2.99436433e-01 2.94924016e-16 6.49718184e-01] [2.00563567e-01 5.00000000e-01 1.49718184e-01] [2.00563567e-01 2.94924016e-16 1.00281816e-01] [2.99436433e-01 5.00000000e-01 6.00281816e-01] [5.00000000e-01 7.99436433e-01 8.50281816e-01] [0.00000000e+00 7.00563567e-01 3.50281816e-01] [1.13724498e-31 7.99436433e-01 8.99718184e-01] [5.00000000e-01 7.00563567e-01 3.99718184e-01] [1.42632714e-31 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 2.94924016e-16 8.75000000e-01] [2.50000000e-01 2.94924016e-16 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [9.54523186e-32 7.50000000e-01 1.25000000e-01]] cellpar = Cell([[6.082781281717132, -1.1983981883708712e-36, -1.5619017053355813e-41], [-6.995349774955778e-38, 6.082781281717131, 2.398103098277981e-19], [2.4255781225636014e-38, 3.450040731605313e-19, 8.602350085470077]]) forces = [[ 3.83877468e-29 2.60688217e-08 5.12505983e-08] [-2.87908101e-29 -2.60688217e-08 5.12505983e-08] [-2.60688217e-08 2.02665508e-27 5.12505983e-08] [ 2.60688217e-08 2.05544589e-27 5.12505983e-08] [ 2.87908101e-29 2.60688217e-08 -5.12505983e-08] [-1.91938734e-29 -2.60688217e-08 -5.12505983e-08] [ 2.60688217e-08 -2.02665508e-27 -5.12505983e-08] [-2.60688217e-08 -2.07463977e-27 -5.12505983e-08] [ 2.60688217e-08 -2.03625202e-27 -5.12505983e-08] [-2.60688217e-08 -2.04584896e-27 -5.12505983e-08] [-2.60688217e-08 1.99786427e-27 5.12505983e-08] [ 2.60688217e-08 2.11302751e-27 5.12505983e-08] [ 5.75816202e-29 2.60688217e-08 5.12505983e-08] [-5.75816202e-29 -2.60688217e-08 5.12505983e-08] [ 7.67754936e-29 2.60688217e-08 -5.12505983e-08] [ 1.55288202e-46 -2.60688217e-08 -5.12505983e-08] [ 1.43954050e-29 -2.83610844e-66 -3.69636958e-71] [-4.98871949e-67 3.83877468e-29 -2.03581730e-29] [-5.26885319e-67 1.91938734e-29 -1.08576923e-28] [ 5.75816202e-29 1.53550987e-28 8.14326921e-29] [-9.59693670e-30 -1.08864090e-48 -2.71442307e-29] [ 2.12720913e-66 -1.58349455e-28 1.08576923e-28] [ 7.67754936e-29 -1.08864090e-48 -2.71442307e-29] [-1.91938734e-29 2.87908101e-29 1.13506187e-48]] stress = [-1.00157570e-09 -1.00157570e-09 -2.00476265e-09 -8.39477506e-27 -8.48141826e-48 1.67447141e-63] energy per atom = -12.817222232168584 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tI24_141_h_c, while relaxed is A2B_cF48_227_e_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.