element(s): ['Mn', 'O'] AFLOW prototype label: A3B4_tI28_141_ad_h Parameter names: ['a', 'c/a', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9087', '1.620898', '0.97266591', '0.74182974'] model name: Sim_LAMMPS_Buckingham_SayleCatlowMaphanga_2005_MnO__SM_757974494010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0.25 0.625 ] [0. 0.72266591 0.86682974]] spacegroup = 141 cell = [[5.9087, 0, 0], [0, 5.9087, 0], [0, 0, 9.5774]] ========================================= Step Time Energy fmax BFGS: 0 11:20:13 -446.685350 2.291884 BFGS: 1 11:20:13 -446.960974 2.276068 BFGS: 2 11:20:13 -447.367352 2.254290 BFGS: 3 11:20:13 -447.762650 2.234255 BFGS: 4 11:20:13 -448.149953 2.160333 BFGS: 5 11:20:13 -448.528982 2.198085 BFGS: 6 11:20:13 -448.905861 2.181882 BFGS: 7 11:20:13 -449.279875 2.166718 BFGS: 8 11:20:13 -449.650273 2.152327 BFGS: 9 11:20:13 -450.017661 2.083106 BFGS: 10 11:20:14 -450.380710 2.125267 BFGS: 11 11:20:14 -450.742096 2.112263 BFGS: 12 11:20:14 -451.100958 2.099474 BFGS: 13 11:20:14 -451.457059 2.086835 BFGS: 14 11:20:14 -451.810008 2.074148 BFGS: 15 11:20:14 -452.159946 2.061397 BFGS: 16 11:20:14 -452.507118 2.048514 BFGS: 17 11:20:14 -452.851493 2.035429 BFGS: 18 11:20:14 -453.193044 2.022079 BFGS: 19 11:20:14 -453.531640 2.008400 BFGS: 20 11:20:14 -453.867747 1.994334 BFGS: 21 11:20:14 -454.201585 1.979965 BFGS: 22 11:20:14 -454.531812 1.964933 BFGS: 23 11:20:14 -454.860670 1.949478 BFGS: 24 11:20:14 -455.185319 1.933247 BFGS: 25 11:20:14 -455.506938 1.916317 BFGS: 26 11:20:14 -455.826102 1.898648 BFGS: 27 11:20:14 -456.141781 1.880170 BFGS: 28 11:20:14 -456.455580 1.860922 BFGS: 29 11:20:14 -456.765661 1.786014 BFGS: 30 11:20:14 -457.070343 1.819887 BFGS: 31 11:20:14 -457.374357 1.797961 BFGS: 32 11:20:14 -457.674840 1.775046 BFGS: 33 11:20:14 -457.971109 1.750780 BFGS: 34 11:20:14 -458.264347 1.725398 BFGS: 35 11:20:14 -458.555367 1.698779 BFGS: 36 11:20:14 -458.841917 1.670988 BFGS: 37 11:20:15 -459.123898 1.641686 BFGS: 38 11:20:15 -459.402230 1.611025 BFGS: 39 11:20:15 -459.676390 1.578956 BFGS: 40 11:20:15 -459.946778 1.545478 BFGS: 41 11:20:15 -460.212787 1.510526 BFGS: 42 11:20:15 -460.474885 1.474100 BFGS: 43 11:20:15 -460.737259 1.436278 BFGS: 44 11:20:15 -460.991455 1.396895 BFGS: 45 11:20:15 -461.240992 1.356124 BFGS: 46 11:20:15 -461.484984 1.313608 BFGS: 47 11:20:15 -461.724279 1.269567 BFGS: 48 11:20:15 -461.959364 1.224190 BFGS: 49 11:20:15 -462.188839 1.125085 BFGS: 50 11:20:15 -462.409906 1.129091 BFGS: 51 11:20:15 -462.628509 1.079069 BFGS: 52 11:20:15 -462.842442 1.027649 BFGS: 53 11:20:15 -463.050244 0.974854 BFGS: 54 11:20:15 -463.253095 0.920860 BFGS: 55 11:20:15 -463.449943 0.865539 BFGS: 56 11:20:16 -463.640236 0.809064 BFGS: 57 11:20:16 -463.824397 0.751564 BFGS: 58 11:20:16 -464.002616 0.693196 BFGS: 59 11:20:16 -464.173985 0.584239 BFGS: 60 11:20:17 -464.334229 0.526525 BFGS: 61 11:20:17 -464.486281 0.468344 BFGS: 62 11:20:18 -464.630665 0.419210 BFGS: 63 11:20:18 -464.766941 0.437130 BFGS: 64 11:20:18 -464.894826 0.453575 BFGS: 65 11:20:18 -465.013868 0.468282 BFGS: 66 11:20:19 -465.123472 0.480994 BFGS: 67 11:20:19 -465.223754 0.491482 BFGS: 68 11:20:20 -465.313794 0.499537 BFGS: 69 11:20:20 -465.393742 0.505018 BFGS: 70 11:20:21 -465.463393 0.507840 BFGS: 71 11:20:21 -465.523321 0.507831 BFGS: 72 11:20:21 -465.572952 0.504966 BFGS: 73 11:20:21 -465.612690 0.499087 BFGS: 74 11:20:21 -465.641513 0.490119 BFGS: 75 11:20:21 -465.659588 0.477923 BFGS: 76 11:20:21 -465.666465 0.462293 BFGS: 77 11:20:21 -465.660489 0.443167 BFGS: 78 11:20:21 -465.639389 0.420481 BFGS: 79 11:20:21 -465.605244 0.393464 BFGS: 80 11:20:21 -465.556922 0.361934 BFGS: 81 11:20:21 -465.490394 0.327472 BFGS: 82 11:20:22 -465.411638 0.291085 BFGS: 83 11:20:22 -465.320397 0.252888 BFGS: 84 11:20:22 -465.215090 0.212894 BFGS: 85 11:20:22 -465.096440 0.170762 BFGS: 86 11:20:22 -464.961837 0.126168 BFGS: 87 11:20:22 -464.806181 0.077874 BFGS: 88 11:20:22 -464.662701 0.049827 BFGS: 89 11:20:22 -464.599595 0.046459 BFGS: 90 11:20:22 -464.504362 0.029709 BFGS: 91 11:20:23 -464.502970 0.025060 BFGS: 92 11:20:23 -464.524591 0.017211 BFGS: 93 11:20:23 -464.538819 0.009288 BFGS: 94 11:20:23 -464.545720 0.004614 BFGS: 95 11:20:23 -464.541285 0.001815 BFGS: 96 11:20:23 -464.536915 0.000853 BFGS: 97 11:20:23 -464.535926 0.000490 BFGS: 98 11:20:23 -464.535773 0.000199 BFGS: 99 11:20:23 -464.535884 0.000037 BFGS: 100 11:20:23 -464.535968 0.000007 BFGS: 101 11:20:23 -464.535995 0.000001 BFGS: 102 11:20:24 -464.535992 0.000000 BFGS: 103 11:20:24 -464.535988 0.000001 BFGS: 104 11:20:24 -464.535990 0.000001 BFGS: 105 11:20:24 -464.535995 0.000000 BFGS: 106 11:20:24 -464.535989 0.000001 BFGS: 107 11:20:25 -464.535995 0.000000 BFGS: 108 11:20:25 -464.535994 0.000000 BFGS: 109 11:20:25 -464.535995 0.000000 BFGS: 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9794 11:23:46 -464.535994 0.000000 BFGS: 9795 11:23:46 -464.535995 0.000000 BFGS: 9796 11:23:46 -464.535994 0.000000 BFGS: 9797 11:23:46 -464.535995 0.000000 BFGS: 9798 11:23:46 -464.535994 0.000000 BFGS: 9799 11:23:46 -464.535995 0.000000 BFGS: 9800 11:23:46 -464.535994 0.000000 BFGS: 9801 11:23:46 -464.535995 0.000000 BFGS: 9802 11:23:46 -464.535994 0.000000 BFGS: 9803 11:23:46 -464.535995 0.000000 BFGS: 9804 11:23:46 -464.535994 0.000000 BFGS: 9805 11:23:46 -464.535995 0.000000 BFGS: 9806 11:23:46 -464.535994 0.000000 BFGS: 9807 11:23:46 -464.535995 0.000000 BFGS: 9808 11:23:46 -464.535994 0.000000 BFGS: 9809 11:23:46 -464.535995 0.000000 BFGS: 9810 11:23:46 -464.535994 0.000000 BFGS: 9811 11:23:46 -464.535995 0.000000 BFGS: 9812 11:23:46 -464.535994 0.000000 BFGS: 9813 11:23:46 -464.535995 0.000000 BFGS: 9814 11:23:46 -464.535994 0.000000 BFGS: 9815 11:23:46 -464.535995 0.000000 BFGS: 9816 11:23:46 -464.535994 0.000000 BFGS: 9817 11:23:46 -464.535995 0.000000 BFGS: 9818 11:23:46 -464.535994 0.000000 BFGS: 9819 11:23:46 -464.535995 0.000000 BFGS: 9820 11:23:46 -464.535994 0.000000 BFGS: 9821 11:23:46 -464.535995 0.000000 BFGS: 9822 11:23:46 -464.535994 0.000000 BFGS: 9823 11:23:46 -464.535995 0.000000 BFGS: 9824 11:23:46 -464.535994 0.000000 BFGS: 9825 11:23:46 -464.535995 0.000000 BFGS: 9826 11:23:46 -464.535994 0.000000 BFGS: 9827 11:23:46 -464.535995 0.000000 BFGS: 9828 11:23:46 -464.535994 0.000000 BFGS: 9829 11:23:46 -464.535995 0.000000 BFGS: 9830 11:23:46 -464.535994 0.000000 BFGS: 9831 11:23:46 -464.535995 0.000000 BFGS: 9832 11:23:46 -464.535994 0.000000 BFGS: 9833 11:23:46 -464.535995 0.000000 BFGS: 9834 11:23:46 -464.535994 0.000000 BFGS: 9835 11:23:46 -464.535995 0.000000 BFGS: 9836 11:23:46 -464.535994 0.000000 BFGS: 9837 11:23:46 -464.535995 0.000000 BFGS: 9838 11:23:46 -464.535994 0.000000 BFGS: 9839 11:23:46 -464.535995 0.000000 BFGS: 9840 11:23:46 -464.535994 0.000000 BFGS: 9841 11:23:46 -464.535995 0.000000 BFGS: 9842 11:23:46 -464.535994 0.000000 BFGS: 9843 11:23:46 -464.535995 0.000000 BFGS: 9844 11:23:46 -464.535994 0.000000 BFGS: 9845 11:23:46 -464.535995 0.000000 BFGS: 9846 11:23:46 -464.535994 0.000000 BFGS: 9847 11:23:46 -464.535995 0.000000 BFGS: 9848 11:23:46 -464.535994 0.000000 BFGS: 9849 11:23:46 -464.535995 0.000000 BFGS: 9850 11:23:46 -464.535994 0.000000 BFGS: 9851 11:23:46 -464.535995 0.000000 BFGS: 9852 11:23:46 -464.535994 0.000000 BFGS: 9853 11:23:46 -464.535995 0.000000 BFGS: 9854 11:23:46 -464.535994 0.000000 BFGS: 9855 11:23:46 -464.535995 0.000000 BFGS: 9856 11:23:46 -464.535994 0.000000 BFGS: 9857 11:23:46 -464.535995 0.000000 BFGS: 9858 11:23:46 -464.535994 0.000000 BFGS: 9859 11:23:46 -464.535995 0.000000 BFGS: 9860 11:23:46 -464.535994 0.000000 BFGS: 9861 11:23:47 -464.535995 0.000000 BFGS: 9862 11:23:47 -464.535994 0.000000 BFGS: 9863 11:23:47 -464.535995 0.000000 BFGS: 9864 11:23:47 -464.535994 0.000000 BFGS: 9865 11:23:47 -464.535995 0.000000 BFGS: 9866 11:23:47 -464.535994 0.000000 BFGS: 9867 11:23:47 -464.535995 0.000000 BFGS: 9868 11:23:47 -464.535994 0.000000 BFGS: 9869 11:23:47 -464.535995 0.000000 BFGS: 9870 11:23:47 -464.535994 0.000000 BFGS: 9871 11:23:47 -464.535995 0.000000 BFGS: 9872 11:23:47 -464.535994 0.000000 BFGS: 9873 11:23:47 -464.535995 0.000000 BFGS: 9874 11:23:47 -464.535994 0.000000 BFGS: 9875 11:23:47 -464.535995 0.000000 BFGS: 9876 11:23:47 -464.535994 0.000000 BFGS: 9877 11:23:47 -464.535995 0.000000 BFGS: 9878 11:23:47 -464.535994 0.000000 BFGS: 9879 11:23:47 -464.535995 0.000000 BFGS: 9880 11:23:47 -464.535994 0.000000 BFGS: 9881 11:23:47 -464.535995 0.000000 BFGS: 9882 11:23:47 -464.535994 0.000000 BFGS: 9883 11:23:47 -464.535995 0.000000 BFGS: 9884 11:23:47 -464.535994 0.000000 BFGS: 9885 11:23:47 -464.535995 0.000000 BFGS: 9886 11:23:47 -464.535994 0.000000 BFGS: 9887 11:23:47 -464.535995 0.000000 BFGS: 9888 11:23:47 -464.535994 0.000000 BFGS: 9889 11:23:47 -464.535995 0.000000 BFGS: 9890 11:23:47 -464.535994 0.000000 BFGS: 9891 11:23:47 -464.535995 0.000000 BFGS: 9892 11:23:47 -464.535994 0.000000 BFGS: 9893 11:23:47 -464.535995 0.000000 BFGS: 9894 11:23:47 -464.535994 0.000000 BFGS: 9895 11:23:47 -464.535995 0.000000 BFGS: 9896 11:23:47 -464.535994 0.000000 BFGS: 9897 11:23:47 -464.535995 0.000000 BFGS: 9898 11:23:47 -464.535994 0.000000 BFGS: 9899 11:23:47 -464.535995 0.000000 BFGS: 9900 11:23:47 -464.535994 0.000000 BFGS: 9901 11:23:47 -464.535995 0.000000 BFGS: 9902 11:23:47 -464.535994 0.000000 BFGS: 9903 11:23:47 -464.535995 0.000000 BFGS: 9904 11:23:47 -464.535994 0.000000 BFGS: 9905 11:23:47 -464.535995 0.000000 BFGS: 9906 11:23:47 -464.535994 0.000000 BFGS: 9907 11:23:47 -464.535995 0.000000 BFGS: 9908 11:23:47 -464.535994 0.000000 BFGS: 9909 11:23:47 -464.535995 0.000000 BFGS: 9910 11:23:47 -464.535994 0.000000 BFGS: 9911 11:23:47 -464.535995 0.000000 BFGS: 9912 11:23:47 -464.535994 0.000000 BFGS: 9913 11:23:47 -464.535995 0.000000 BFGS: 9914 11:23:47 -464.535994 0.000000 BFGS: 9915 11:23:47 -464.535995 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9940 11:23:47 -464.535994 0.000000 BFGS: 9941 11:23:47 -464.535995 0.000000 BFGS: 9942 11:23:47 -464.535994 0.000000 BFGS: 9943 11:23:47 -464.535995 0.000000 BFGS: 9944 11:23:47 -464.535994 0.000000 BFGS: 9945 11:23:47 -464.535995 0.000000 BFGS: 9946 11:23:47 -464.535994 0.000000 BFGS: 9947 11:23:47 -464.535995 0.000000 BFGS: 9948 11:23:47 -464.535994 0.000000 BFGS: 9949 11:23:47 -464.535995 0.000000 BFGS: 9950 11:23:47 -464.535994 0.000000 BFGS: 9951 11:23:47 -464.535995 0.000000 BFGS: 9952 11:23:47 -464.535994 0.000000 BFGS: 9953 11:23:47 -464.535995 0.000000 BFGS: 9954 11:23:47 -464.535994 0.000000 BFGS: 9955 11:23:47 -464.535995 0.000000 BFGS: 9956 11:23:48 -464.535994 0.000000 BFGS: 9957 11:23:48 -464.535995 0.000000 BFGS: 9958 11:23:48 -464.535994 0.000000 BFGS: 9959 11:23:48 -464.535995 0.000000 BFGS: 9960 11:23:48 -464.535994 0.000000 BFGS: 9961 11:23:48 -464.535995 0.000000 BFGS: 9962 11:23:48 -464.535994 0.000000 BFGS: 9963 11:23:48 -464.535995 0.000000 BFGS: 9964 11:23:48 -464.535994 0.000000 BFGS: 9965 11:23:48 -464.535995 0.000000 BFGS: 9966 11:23:48 -464.535994 0.000000 BFGS: 9967 11:23:48 -464.535995 0.000000 BFGS: 9968 11:23:48 -464.535994 0.000000 BFGS: 9969 11:23:48 -464.535995 0.000000 BFGS: 9970 11:23:48 -464.535994 0.000000 BFGS: 9971 11:23:48 -464.535995 0.000000 BFGS: 9972 11:23:48 -464.535994 0.000000 BFGS: 9973 11:23:48 -464.535995 0.000000 BFGS: 9974 11:23:48 -464.535994 0.000000 BFGS: 9975 11:23:48 -464.535995 0.000000 BFGS: 9976 11:23:48 -464.535994 0.000000 BFGS: 9977 11:23:48 -464.535995 0.000000 BFGS: 9978 11:23:48 -464.535994 0.000000 BFGS: 9979 11:23:48 -464.535995 0.000000 BFGS: 9980 11:23:48 -464.535994 0.000000 BFGS: 9981 11:23:48 -464.535995 0.000000 BFGS: 9982 11:23:48 -464.535994 0.000000 BFGS: 9983 11:23:48 -464.535995 0.000000 BFGS: 9984 11:23:48 -464.535994 0.000000 BFGS: 9985 11:23:48 -464.535995 0.000000 BFGS: 9986 11:23:48 -464.535994 0.000000 BFGS: 9987 11:23:48 -464.535995 0.000000 BFGS: 9988 11:23:48 -464.535994 0.000000 BFGS: 9989 11:23:48 -464.535995 0.000000 BFGS: 9990 11:23:48 -464.535994 0.000000 BFGS: 9991 11:23:48 -464.535995 0.000000 BFGS: 9992 11:23:48 -464.535994 0.000000 BFGS: 9993 11:23:48 -464.535995 0.000000 BFGS: 9994 11:23:48 -464.535994 0.000000 BFGS: 9995 11:23:48 -464.535995 0.000000 BFGS: 9996 11:23:48 -464.535994 0.000000 BFGS: 9997 11:23:48 -464.535995 0.000000 BFGS: 9998 11:23:48 -464.535994 0.000000 BFGS: 9999 11:23:48 -464.535995 0.000000 BFGS: 10000 11:23:48 -464.535994 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.120407805644567e-08 eV/Angstrom Maximum stress component: 4.045754506827357e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.11251503e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 9.61123238e-32 7.50000000e-01] [4.78159261e-32 2.50000000e-01 6.25000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [7.50000000e-01 5.00000000e-01 8.75000000e-01] [7.50000000e-01 0.00000000e+00 3.75000000e-01] [2.50000000e-01 0.00000000e+00 3.75000000e-01] [2.50000000e-01 5.00000000e-01 8.75000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01] [0.00000000e+00 7.50000000e-01 6.25000000e-01] [0.00000000e+00 7.28325312e-01 8.64162647e-01] [5.00000000e-01 7.71674688e-01 3.64162647e-01] [2.71674688e-01 5.00000000e-01 1.14162647e-01] [2.28325312e-01 0.00000000e+00 6.14162647e-01] [5.00000000e-01 7.28325312e-01 8.85837353e-01] [9.91151456e-32 7.71674688e-01 3.85837353e-01] [2.28325312e-01 5.00000000e-01 6.35837353e-01] [2.71674688e-01 0.00000000e+00 1.35837353e-01] [7.28325312e-01 0.00000000e+00 1.35837353e-01] [7.71674688e-01 5.00000000e-01 6.35837353e-01] [7.71674688e-01 0.00000000e+00 6.14162647e-01] [7.28325312e-01 5.00000000e-01 1.14162647e-01] [5.00000000e-01 2.28325312e-01 3.64162647e-01] [0.00000000e+00 2.71674688e-01 8.64162647e-01] [0.00000000e+00 2.28325312e-01 3.85837353e-01] [5.00000000e-01 2.71674688e-01 8.85837353e-01]] cellpar = Cell([[5.77103749101403, -4.0729121820306286e-37, 1.8061507102168087e-39], [-2.1773387381301146e-37, 5.771037491014028, -2.4851264309174663e-17], [-7.086541517643903e-39, -4.530654201927814e-17, 8.161480070963195]]) forces = [[-8.44832965e-68 2.27627293e-30 -1.60956814e-30] [ 4.19272167e-69 2.68054198e-47 -4.82870442e-30] [-8.65796573e-68 2.27627293e-30 8.04784070e-31] [-9.14711660e-68 2.27627293e-30 6.43827256e-30] [-9.60832049e-69 -6.14290871e-47 1.10657810e-29] [ 2.89646963e-68 -1.13813646e-30 1.60956814e-29] [-2.27627293e-30 6.82881879e-30 -3.21913628e-30] [ 1.13813646e-30 -6.82881879e-30 -6.43827256e-30] [ 1.66171445e-67 -4.55254586e-30 6.43827256e-30] [-1.80147184e-67 4.55254586e-30 9.65740884e-30] [ 5.59029556e-69 3.57405597e-47 -6.43827256e-30] [-1.67708867e-68 -1.07221679e-46 1.93148177e-29] [-1.13813646e-30 5.12040781e-08 -1.07131226e-08] [ 1.13813646e-30 -5.12040781e-08 -1.07131226e-08] [-5.12040781e-08 5.94736629e-26 -1.07131226e-08] [ 5.12040781e-08 5.94736629e-26 -1.07131226e-08] [ 1.13813646e-30 5.12040781e-08 1.07131226e-08] [ 1.13813646e-30 -5.12040781e-08 1.07131226e-08] [ 5.12040781e-08 -5.94759392e-26 1.07131226e-08] [-5.12040781e-08 -5.94713867e-26 1.07131226e-08] [ 5.12040781e-08 -5.94713867e-26 1.07131226e-08] [-5.12040781e-08 -5.94713867e-26 1.07131226e-08] [-5.12040781e-08 5.94713867e-26 -1.07131226e-08] [ 5.12040781e-08 5.94668341e-26 -1.07131226e-08] [-2.27627293e-30 5.12040781e-08 -1.07131226e-08] [ 4.55254586e-30 -5.12040781e-08 -1.07131226e-08] [-1.13813646e-30 5.12040781e-08 1.07131226e-08] [ 1.13813646e-30 -5.12040781e-08 1.07131226e-08]] stress = [-4.04575451e-09 -4.04575451e-09 -3.58420787e-09 -6.70988948e-26 2.71138023e-48 -1.87250200e-62] energy per atom = -16.59057120887767 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_tI28_141_ad_h, while relaxed is A3B4_cF56_227_ad_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.