element(s): ['Mn', 'O'] AFLOW prototype label: AB2_tP6_136_a_f Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4766', '0.65942903', '0.30575883'] model name: Sim_LAMMPS_Buckingham_SayleCatlowMaphanga_2005_MnO__SM_757974494010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.30575883 0.30575883 0. ]] spacegroup = 136 cell = [[4.4766, 0, 0], [0, 4.4766, 0], [0, 0, 2.952]] ========================================= Step Time Energy fmax BFGS: 0 16:22:33 -82.692615 0.630338 BFGS: 1 16:22:33 -82.714370 0.587525 BFGS: 2 16:22:33 -82.774250 0.277759 BFGS: 3 16:22:33 -82.781454 0.250801 BFGS: 4 16:22:33 -82.789258 0.120566 BFGS: 5 16:22:33 -82.790333 0.063372 BFGS: 6 16:22:33 -82.790390 0.056585 BFGS: 7 16:22:33 -82.790501 0.046093 BFGS: 8 16:22:33 -82.790511 0.026585 BFGS: 9 16:22:33 -82.790747 0.023343 BFGS: 10 16:22:33 -82.791030 0.009101 BFGS: 11 16:22:33 -82.791057 0.001510 BFGS: 12 16:22:33 -82.791059 0.000174 BFGS: 13 16:22:33 -82.791056 0.000007 BFGS: 14 16:22:33 -82.791060 0.000001 BFGS: 15 16:22:33 -82.791057 0.000001 BFGS: 16 16:22:33 -82.791058 0.000000 BFGS: 17 16:22:33 -82.791058 0.000001 BFGS: 18 16:22:33 -82.791058 0.000001 BFGS: 19 16:22:33 -82.791058 0.000001 BFGS: 20 16:22:33 -82.791058 0.000001 BFGS: 21 16:22:33 -82.791058 0.000001 BFGS: 22 16:22:33 -82.791057 0.000001 BFGS: 23 16:22:33 -82.791058 0.000001 BFGS: 24 16:22:33 -82.791057 0.000001 BFGS: 25 16:22:33 -82.791058 0.000001 BFGS: 26 16:22:33 -82.791057 0.000001 BFGS: 27 16:22:33 -82.791058 0.000001 BFGS: 28 16:22:34 -82.791057 0.000001 BFGS: 29 16:22:34 -82.791058 0.000001 BFGS: 30 16:22:34 -82.791057 0.000001 BFGS: 31 16:22:34 -82.791058 0.000001 BFGS: 32 16:22:34 -82.791057 0.000001 BFGS: 33 16:22:34 -82.791058 0.000001 BFGS: 34 16:22:34 -82.791057 0.000001 BFGS: 35 16:22:34 -82.791058 0.000001 BFGS: 36 16:22:34 -82.791057 0.000001 BFGS: 37 16:22:34 -82.791058 0.000001 BFGS: 38 16:22:34 -82.791057 0.000001 BFGS: 39 16:22:34 -82.791058 0.000001 BFGS: 40 16:22:34 -82.791057 0.000001 BFGS: 41 16:22:34 -82.791058 0.000001 BFGS: 42 16:22:34 -82.791057 0.000001 BFGS: 43 16:22:34 -82.791058 0.000001 BFGS: 44 16:22:34 -82.791057 0.000001 BFGS: 45 16:22:34 -82.791058 0.000001 BFGS: 46 16:22:34 -82.791057 0.000001 BFGS: 47 16:22:34 -82.791058 0.000001 BFGS: 48 16:22:34 -82.791057 0.000001 BFGS: 49 16:22:34 -82.791058 0.000001 BFGS: 50 16:22:34 -82.791057 0.000001 BFGS: 51 16:22:34 -82.791058 0.000001 BFGS: 52 16:22:34 -82.791057 0.000001 BFGS: 53 16:22:34 -82.791058 0.000001 BFGS: 54 16:22:34 -82.791057 0.000001 BFGS: 55 16:22:34 -82.791058 0.000001 BFGS: 56 16:22:34 -82.791057 0.000001 BFGS: 57 16:22:34 -82.791058 0.000001 BFGS: 58 16:22:34 -82.791057 0.000001 BFGS: 59 16:22:34 -82.791058 0.000001 BFGS: 60 16:22:34 -82.791057 0.000001 BFGS: 61 16:22:34 -82.791058 0.000001 BFGS: 62 16:22:34 -82.791057 0.000001 BFGS: 63 16:22:34 -82.791058 0.000001 BFGS: 64 16:22:34 -82.791057 0.000001 BFGS: 65 16:22:34 -82.791058 0.000001 BFGS: 66 16:22:34 -82.791057 0.000001 BFGS: 67 16:22:34 -82.791058 0.000001 BFGS: 68 16:22:34 -82.791057 0.000001 BFGS: 69 16:22:34 -82.791058 0.000001 BFGS: 70 16:22:34 -82.791057 0.000001 BFGS: 71 16:22:34 -82.791058 0.000001 BFGS: 72 16:22:34 -82.791057 0.000001 BFGS: 73 16:22:34 -82.791058 0.000001 BFGS: 74 16:22:34 -82.791057 0.000001 BFGS: 75 16:22:34 -82.791058 0.000001 BFGS: 76 16:22:34 -82.791057 0.000001 BFGS: 77 16:22:34 -82.791058 0.000001 BFGS: 78 16:22:34 -82.791057 0.000001 BFGS: 79 16:22:34 -82.791058 0.000001 BFGS: 80 16:22:34 -82.791057 0.000001 BFGS: 81 16:22:34 -82.791058 0.000001 BFGS: 82 16:22:34 -82.791057 0.000001 BFGS: 83 16:22:34 -82.791058 0.000001 BFGS: 84 16:22:34 -82.791057 0.000001 BFGS: 85 16:22:34 -82.791058 0.000001 BFGS: 86 16:22:34 -82.791057 0.000001 BFGS: 87 16:22:34 -82.791058 0.000001 BFGS: 88 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-82.791057 0.000001 BFGS: 9807 16:23:33 -82.791058 0.000001 BFGS: 9808 16:23:33 -82.791057 0.000001 BFGS: 9809 16:23:33 -82.791058 0.000001 BFGS: 9810 16:23:33 -82.791057 0.000001 BFGS: 9811 16:23:33 -82.791058 0.000001 BFGS: 9812 16:23:33 -82.791057 0.000001 BFGS: 9813 16:23:33 -82.791058 0.000001 BFGS: 9814 16:23:33 -82.791057 0.000001 BFGS: 9815 16:23:33 -82.791058 0.000001 BFGS: 9816 16:23:33 -82.791057 0.000001 BFGS: 9817 16:23:33 -82.791058 0.000001 BFGS: 9818 16:23:33 -82.791057 0.000001 BFGS: 9819 16:23:33 -82.791058 0.000001 BFGS: 9820 16:23:33 -82.791057 0.000001 BFGS: 9821 16:23:33 -82.791058 0.000001 BFGS: 9822 16:23:33 -82.791057 0.000001 BFGS: 9823 16:23:33 -82.791058 0.000001 BFGS: 9824 16:23:33 -82.791057 0.000001 BFGS: 9825 16:23:33 -82.791058 0.000001 BFGS: 9826 16:23:33 -82.791057 0.000001 BFGS: 9827 16:23:33 -82.791058 0.000001 BFGS: 9828 16:23:33 -82.791057 0.000001 BFGS: 9829 16:23:33 -82.791058 0.000001 BFGS: 9830 16:23:34 -82.791057 0.000001 BFGS: 9831 16:23:34 -82.791058 0.000001 BFGS: 9832 16:23:34 -82.791057 0.000001 BFGS: 9833 16:23:34 -82.791058 0.000001 BFGS: 9834 16:23:34 -82.791057 0.000001 BFGS: 9835 16:23:34 -82.791058 0.000001 BFGS: 9836 16:23:34 -82.791057 0.000001 BFGS: 9837 16:23:34 -82.791058 0.000001 BFGS: 9838 16:23:34 -82.791057 0.000001 BFGS: 9839 16:23:34 -82.791058 0.000001 BFGS: 9840 16:23:34 -82.791057 0.000001 BFGS: 9841 16:23:34 -82.791058 0.000001 BFGS: 9842 16:23:34 -82.791057 0.000001 BFGS: 9843 16:23:34 -82.791058 0.000001 BFGS: 9844 16:23:34 -82.791057 0.000001 BFGS: 9845 16:23:34 -82.791058 0.000001 BFGS: 9846 16:23:34 -82.791057 0.000001 BFGS: 9847 16:23:34 -82.791058 0.000001 BFGS: 9848 16:23:34 -82.791057 0.000001 BFGS: 9849 16:23:34 -82.791058 0.000001 BFGS: 9850 16:23:34 -82.791057 0.000001 BFGS: 9851 16:23:34 -82.791058 0.000001 BFGS: 9852 16:23:34 -82.791057 0.000001 BFGS: 9853 16:23:34 -82.791058 0.000001 BFGS: 9854 16:23:34 -82.791057 0.000001 BFGS: 9855 16:23:34 -82.791058 0.000001 BFGS: 9856 16:23:34 -82.791057 0.000001 BFGS: 9857 16:23:34 -82.791058 0.000001 BFGS: 9858 16:23:34 -82.791057 0.000001 BFGS: 9859 16:23:34 -82.791058 0.000001 BFGS: 9860 16:23:34 -82.791057 0.000001 BFGS: 9861 16:23:34 -82.791058 0.000001 BFGS: 9862 16:23:34 -82.791057 0.000001 BFGS: 9863 16:23:34 -82.791058 0.000001 BFGS: 9864 16:23:34 -82.791057 0.000001 BFGS: 9865 16:23:34 -82.791058 0.000001 BFGS: 9866 16:23:34 -82.791057 0.000001 BFGS: 9867 16:23:34 -82.791058 0.000001 BFGS: 9868 16:23:34 -82.791057 0.000001 BFGS: 9869 16:23:34 -82.791058 0.000001 BFGS: 9870 16:23:34 -82.791057 0.000001 BFGS: 9871 16:23:34 -82.791058 0.000001 BFGS: 9872 16:23:34 -82.791057 0.000001 BFGS: 9873 16:23:34 -82.791058 0.000001 BFGS: 9874 16:23:34 -82.791057 0.000001 BFGS: 9875 16:23:34 -82.791058 0.000001 BFGS: 9876 16:23:34 -82.791057 0.000001 BFGS: 9877 16:23:34 -82.791058 0.000001 BFGS: 9878 16:23:34 -82.791057 0.000001 BFGS: 9879 16:23:34 -82.791058 0.000001 BFGS: 9880 16:23:34 -82.791057 0.000001 BFGS: 9881 16:23:34 -82.791058 0.000001 BFGS: 9882 16:23:34 -82.791057 0.000001 BFGS: 9883 16:23:34 -82.791058 0.000001 BFGS: 9884 16:23:34 -82.791057 0.000001 BFGS: 9885 16:23:34 -82.791058 0.000001 BFGS: 9886 16:23:34 -82.791057 0.000001 BFGS: 9887 16:23:34 -82.791058 0.000001 BFGS: 9888 16:23:34 -82.791057 0.000001 BFGS: 9889 16:23:34 -82.791058 0.000001 BFGS: 9890 16:23:34 -82.791057 0.000001 BFGS: 9891 16:23:34 -82.791058 0.000001 BFGS: 9892 16:23:34 -82.791057 0.000001 BFGS: 9893 16:23:34 -82.791058 0.000001 BFGS: 9894 16:23:34 -82.791057 0.000001 BFGS: 9895 16:23:34 -82.791058 0.000001 BFGS: 9896 16:23:34 -82.791057 0.000001 BFGS: 9897 16:23:34 -82.791058 0.000001 BFGS: 9898 16:23:34 -82.791057 0.000001 BFGS: 9899 16:23:34 -82.791058 0.000001 BFGS: 9900 16:23:34 -82.791057 0.000001 BFGS: 9901 16:23:34 -82.791058 0.000001 BFGS: 9902 16:23:34 -82.791057 0.000001 BFGS: 9903 16:23:34 -82.791058 0.000001 BFGS: 9904 16:23:34 -82.791057 0.000001 BFGS: 9905 16:23:34 -82.791058 0.000001 BFGS: 9906 16:23:34 -82.791057 0.000001 BFGS: 9907 16:23:34 -82.791058 0.000001 BFGS: 9908 16:23:34 -82.791057 0.000001 BFGS: 9909 16:23:34 -82.791058 0.000001 BFGS: 9910 16:23:34 -82.791057 0.000001 BFGS: 9911 16:23:34 -82.791058 0.000001 BFGS: 9912 16:23:34 -82.791057 0.000001 BFGS: 9913 16:23:34 -82.791058 0.000001 BFGS: 9914 16:23:34 -82.791057 0.000001 BFGS: 9915 16:23:34 -82.791058 0.000001 BFGS: 9916 16:23:34 -82.791057 0.000001 BFGS: 9917 16:23:34 -82.791058 0.000001 BFGS: 9918 16:23:34 -82.791057 0.000001 BFGS: 9919 16:23:34 -82.791058 0.000001 BFGS: 9920 16:23:34 -82.791057 0.000001 BFGS: 9921 16:23:34 -82.791058 0.000001 BFGS: 9922 16:23:34 -82.791057 0.000001 BFGS: 9923 16:23:34 -82.791058 0.000001 BFGS: 9924 16:23:34 -82.791057 0.000001 BFGS: 9925 16:23:34 -82.791058 0.000001 BFGS: 9926 16:23:34 -82.791057 0.000001 BFGS: 9927 16:23:34 -82.791058 0.000001 BFGS: 9928 16:23:34 -82.791057 0.000001 BFGS: 9929 16:23:34 -82.791058 0.000001 BFGS: 9930 16:23:34 -82.791057 0.000001 BFGS: 9931 16:23:34 -82.791058 0.000001 BFGS: 9932 16:23:34 -82.791057 0.000001 BFGS: 9933 16:23:34 -82.791058 0.000001 BFGS: 9934 16:23:34 -82.791057 0.000001 BFGS: 9935 16:23:34 -82.791058 0.000001 BFGS: 9936 16:23:34 -82.791057 0.000001 BFGS: 9937 16:23:34 -82.791058 0.000001 BFGS: 9938 16:23:34 -82.791057 0.000001 BFGS: 9939 16:23:34 -82.791058 0.000001 BFGS: 9940 16:23:34 -82.791057 0.000001 BFGS: 9941 16:23:34 -82.791058 0.000001 BFGS: 9942 16:23:34 -82.791057 0.000001 BFGS: 9943 16:23:34 -82.791058 0.000001 BFGS: 9944 16:23:34 -82.791057 0.000001 BFGS: 9945 16:23:34 -82.791058 0.000001 BFGS: 9946 16:23:34 -82.791057 0.000001 BFGS: 9947 16:23:34 -82.791058 0.000001 BFGS: 9948 16:23:34 -82.791057 0.000001 BFGS: 9949 16:23:34 -82.791058 0.000001 BFGS: 9950 16:23:34 -82.791057 0.000001 BFGS: 9951 16:23:34 -82.791058 0.000001 BFGS: 9952 16:23:34 -82.791057 0.000001 BFGS: 9953 16:23:34 -82.791058 0.000001 BFGS: 9954 16:23:34 -82.791057 0.000001 BFGS: 9955 16:23:34 -82.791058 0.000001 BFGS: 9956 16:23:34 -82.791057 0.000001 BFGS: 9957 16:23:34 -82.791058 0.000001 BFGS: 9958 16:23:34 -82.791057 0.000001 BFGS: 9959 16:23:34 -82.791058 0.000001 BFGS: 9960 16:23:34 -82.791057 0.000001 BFGS: 9961 16:23:34 -82.791058 0.000001 BFGS: 9962 16:23:34 -82.791057 0.000001 BFGS: 9963 16:23:34 -82.791058 0.000001 BFGS: 9964 16:23:34 -82.791057 0.000001 BFGS: 9965 16:23:34 -82.791058 0.000001 BFGS: 9966 16:23:34 -82.791057 0.000001 BFGS: 9967 16:23:34 -82.791058 0.000001 BFGS: 9968 16:23:34 -82.791057 0.000001 BFGS: 9969 16:23:34 -82.791058 0.000001 BFGS: 9970 16:23:34 -82.791057 0.000001 BFGS: 9971 16:23:34 -82.791058 0.000001 BFGS: 9972 16:23:34 -82.791057 0.000001 BFGS: 9973 16:23:34 -82.791058 0.000001 BFGS: 9974 16:23:34 -82.791057 0.000001 BFGS: 9975 16:23:34 -82.791058 0.000001 BFGS: 9976 16:23:34 -82.791057 0.000001 BFGS: 9977 16:23:34 -82.791058 0.000001 BFGS: 9978 16:23:34 -82.791057 0.000001 BFGS: 9979 16:23:34 -82.791058 0.000001 BFGS: 9980 16:23:34 -82.791057 0.000001 BFGS: 9981 16:23:34 -82.791058 0.000001 BFGS: 9982 16:23:34 -82.791057 0.000001 BFGS: 9983 16:23:34 -82.791058 0.000001 BFGS: 9984 16:23:34 -82.791057 0.000001 BFGS: 9985 16:23:34 -82.791058 0.000001 BFGS: 9986 16:23:34 -82.791057 0.000001 BFGS: 9987 16:23:34 -82.791058 0.000001 BFGS: 9988 16:23:34 -82.791057 0.000001 BFGS: 9989 16:23:34 -82.791058 0.000001 BFGS: 9990 16:23:34 -82.791057 0.000001 BFGS: 9991 16:23:34 -82.791058 0.000001 BFGS: 9992 16:23:34 -82.791057 0.000001 BFGS: 9993 16:23:34 -82.791058 0.000001 BFGS: 9994 16:23:34 -82.791057 0.000001 BFGS: 9995 16:23:34 -82.791058 0.000001 BFGS: 9996 16:23:34 -82.791057 0.000001 BFGS: 9997 16:23:34 -82.791058 0.000001 BFGS: 9998 16:23:34 -82.791057 0.000001 BFGS: 9999 16:23:34 -82.791058 0.000001 BFGS: 10000 16:23:34 -82.791057 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.259070376052691e-08 eV/Angstrom Maximum stress component: 6.47971154888344e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.02487154e-01 3.02487154e-01 0.00000000e+00] [6.97512846e-01 6.97512846e-01 9.87200819e-32] [1.97512846e-01 8.02487154e-01 5.00000000e-01] [8.02487154e-01 1.97512846e-01 5.00000000e-01]] cellpar = Cell([[4.401647375675097, -2.7357963802305607e-36, -9.90138158559002e-31], [-5.7978485833509566e-36, 4.4016473756751004, 7.853337796354078e-20], [5.201368233987866e-32, 5.762653794893107e-20, 2.9253743464075845]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.25907038e-08 -8.25907038e-08 -1.47356805e-27] [ 8.25907038e-08 8.25907038e-08 1.47356805e-27] [ 8.25907038e-08 -8.25907038e-08 -1.47356805e-27] [-8.25907038e-08 8.25907038e-08 1.47356805e-27]] stress = [ 6.47971155e-08 6.47971155e-08 -3.57273877e-08 7.26074418e-24 -1.43269284e-39 1.62184692e-59] energy per atom = -13.798509575673501 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0