element(s): ['Cr', '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: ['4.486', '0.66415515', '0.30174892'] model name: Sim_LAMMPS_Buckingham_WangShinShin_2019_CrO__SM_295921111679_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.30174892 0.30174892 0. ]] spacegroup = 136 cell = [[4.486, 0, 0], [0, 4.486, 0], [0, 0, 2.9794]] ========================================= Step Time Energy fmax BFGS: 0 09:46:48 -177.379058 0.929472 BFGS: 1 09:46:48 -177.382025 0.816443 BFGS: 2 09:46:48 -177.336062 0.435599 BFGS: 3 09:46:48 -177.271570 0.230037 BFGS: 4 09:46:48 -177.244360 0.176781 BFGS: 5 09:46:48 -177.220881 0.050059 BFGS: 6 09:46:48 -177.216937 0.016805 BFGS: 7 09:46:48 -177.217110 0.014374 BFGS: 8 09:46:48 -177.217459 0.009885 BFGS: 9 09:46:48 -177.217527 0.008812 BFGS: 10 09:46:48 -177.216799 0.007348 BFGS: 11 09:46:48 -177.215513 0.002997 BFGS: 12 09:46:49 -177.214790 0.000962 BFGS: 13 09:46:49 -177.214664 0.000106 BFGS: 14 09:46:49 -177.214661 0.027813 BFGS: 15 09:46:49 -177.214646 0.007091 BFGS: 16 09:46:49 -177.214666 0.000152 BFGS: 17 09:46:49 -177.214662 0.000007 BFGS: 18 09:46:49 -177.214663 0.013830 BFGS: 19 09:46:49 -177.214660 0.027819 BFGS: 20 09:46:49 -177.214668 0.000019 BFGS: 21 09:46:49 -177.214663 0.000005 BFGS: 22 09:46:49 -177.214666 0.000005 BFGS: 23 09:46:50 -177.214665 0.013829 BFGS: 24 09:46:50 -177.214666 0.000047 BFGS: 25 09:46:50 -177.214663 0.000007 BFGS: 26 09:46:50 -177.214664 0.000005 BFGS: 27 09:46:50 -177.214662 0.000005 BFGS: 28 09:46:50 -177.214665 0.013830 BFGS: 29 09:46:50 -177.214661 0.000008 BFGS: 30 09:46:50 -177.214666 0.000006 BFGS: 31 09:46:50 -177.214661 0.000006 BFGS: 32 09:46:50 -177.214662 0.013829 BFGS: 33 09:46:50 -177.214660 0.000011 BFGS: 34 09:46:50 -177.214667 0.000007 BFGS: 35 09:46:51 -177.214668 0.013829 BFGS: 36 09:46:51 -177.214665 0.000007 BFGS: 37 09:46:51 -177.214662 0.000007 BFGS: 38 09:46:51 -177.214660 0.000007 BFGS: 39 09:46:51 -177.214660 0.000007 BFGS: 40 09:46:51 -177.214661 0.013830 BFGS: 41 09:46:51 -177.214655 0.043741 BFGS: 42 09:46:51 -177.214664 0.000017 BFGS: 43 09:46:51 -177.214667 0.000006 BFGS: 44 09:46:51 -177.214666 0.000007 BFGS: 45 09:46:51 -177.214666 0.000007 BFGS: 46 09:46:52 -177.214664 0.000007 BFGS: 47 09:46:52 -177.214664 0.000006 BFGS: 48 09:46:52 -177.214668 0.000006 BFGS: 49 09:46:52 -177.214664 0.000006 BFGS: 50 09:46:52 -177.214664 0.000006 BFGS: 51 09:46:52 -177.214664 0.000006 BFGS: 52 09:46:52 -177.214660 0.000007 BFGS: 53 09:46:52 -177.214667 0.000006 BFGS: 54 09:46:52 -177.214663 0.000007 BFGS: 55 09:46:52 -177.214662 0.000007 BFGS: 56 09:46:53 -177.214670 0.000005 BFGS: 57 09:46:53 -177.214667 0.000006 BFGS: 58 09:46:53 -177.214663 0.000007 BFGS: 59 09:46:53 -177.214663 0.000007 BFGS: 60 09:46:53 -177.214664 0.000007 BFGS: 61 09:46:53 -177.214655 0.043740 BFGS: 62 09:46:53 -177.214658 0.034987 BFGS: 63 09:46:53 -177.214663 0.027819 BFGS: 64 09:46:54 -177.214666 0.000043 BFGS: 65 09:46:54 -177.214665 0.000034 BFGS: 66 09:46:54 -177.214669 0.013831 BFGS: 67 09:46:54 -177.214664 0.000013 BFGS: 68 09:46:54 -177.214669 0.000009 BFGS: 69 09:46:54 -177.214666 0.000009 BFGS: 70 09:46:54 -177.214659 0.000006 BFGS: 71 09:46:54 -177.214665 0.013830 BFGS: 72 09:46:54 -177.214668 0.000035 BFGS: 73 09:46:54 -177.214664 0.000015 BFGS: 74 09:46:55 -177.214658 0.027817 BFGS: 75 09:46:55 -177.214666 0.000013 BFGS: 76 09:46:55 -177.214660 0.000011 BFGS: 77 09:46:55 -177.214665 0.000016 BFGS: 78 09:46:55 -177.214664 0.000006 BFGS: 79 09:46:55 -177.214663 0.000006 BFGS: 80 09:46:55 -177.214665 0.013830 BFGS: 81 09:46:55 -177.214664 0.013834 BFGS: 82 09:46:55 -177.214658 0.000038 BFGS: 83 09:46:55 -177.214667 0.000026 BFGS: 84 09:46:56 -177.214663 0.034989 BFGS: 85 09:46:56 -177.214666 0.000022 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0.000005 BFGS: 9844 10:08:44 -177.214667 0.000005 BFGS: 9845 10:08:44 -177.214667 0.000005 BFGS: 9846 10:08:45 -177.214664 0.027816 BFGS: 9847 10:08:45 -177.214661 0.000005 BFGS: 9848 10:08:45 -177.214661 0.013829 BFGS: 9849 10:08:45 -177.214661 0.000005 BFGS: 9850 10:08:45 -177.214661 0.013829 BFGS: 9851 10:08:45 -177.214652 0.048738 BFGS: 9852 10:08:45 -177.214664 0.000004 BFGS: 9853 10:08:46 -177.214652 0.043738 BFGS: 9854 10:08:46 -177.214668 0.000005 BFGS: 9855 10:08:46 -177.214665 0.013828 BFGS: 9856 10:08:46 -177.214668 0.000005 BFGS: 9857 10:08:46 -177.214665 0.000005 BFGS: 9858 10:08:46 -177.214664 0.000004 BFGS: 9859 10:08:46 -177.214663 0.000004 BFGS: 9860 10:08:46 -177.214663 0.000004 BFGS: 9861 10:08:47 -177.214664 0.013828 BFGS: 9862 10:08:47 -177.214664 0.013828 BFGS: 9863 10:08:47 -177.214664 0.013828 BFGS: 9864 10:08:47 -177.214664 0.000004 BFGS: 9865 10:08:47 -177.214663 0.000004 BFGS: 9866 10:08:47 -177.214663 0.000004 BFGS: 9867 10:08:47 -177.214664 0.000004 BFGS: 9868 10:08:47 -177.214660 0.000005 BFGS: 9869 10:08:48 -177.214668 0.013828 BFGS: 9870 10:08:48 -177.214667 0.000005 BFGS: 9871 10:08:48 -177.214666 0.013829 BFGS: 9872 10:08:48 -177.214667 0.000005 BFGS: 9873 10:08:48 -177.214666 0.013829 BFGS: 9874 10:08:48 -177.214665 0.000005 BFGS: 9875 10:08:48 -177.214664 0.000005 BFGS: 9876 10:08:48 -177.214664 0.000005 BFGS: 9877 10:08:49 -177.214665 0.013829 BFGS: 9878 10:08:49 -177.214664 0.000005 BFGS: 9879 10:08:49 -177.214665 0.013829 BFGS: 9880 10:08:49 -177.214665 0.013829 BFGS: 9881 10:08:49 -177.214664 0.000005 BFGS: 9882 10:08:49 -177.214665 0.013829 BFGS: 9883 10:08:49 -177.214664 0.000005 BFGS: 9884 10:08:50 -177.214664 0.000005 BFGS: 9885 10:08:50 -177.214664 0.000005 BFGS: 9886 10:08:50 -177.214661 0.000005 BFGS: 9887 10:08:50 -177.214661 0.000005 BFGS: 9888 10:08:50 -177.214661 0.000005 BFGS: 9889 10:08:50 -177.214661 0.000005 BFGS: 9890 10:08:50 -177.214667 0.000005 BFGS: 9891 10:08:50 -177.214667 0.000005 BFGS: 9892 10:08:51 -177.214664 0.000005 BFGS: 9893 10:08:51 -177.214655 0.043739 BFGS: 9894 10:08:51 -177.214664 0.000005 BFGS: 9895 10:08:51 -177.214661 0.000005 BFGS: 9896 10:08:51 -177.214661 0.000005 BFGS: 9897 10:08:51 -177.214661 0.000005 BFGS: 9898 10:08:51 -177.214661 0.000005 BFGS: 9899 10:08:51 -177.214667 0.000005 BFGS: 9900 10:08:51 -177.214663 0.027816 BFGS: 9901 10:08:52 -177.214661 0.000005 BFGS: 9902 10:08:52 -177.214653 0.043739 BFGS: 9903 10:08:52 -177.214660 0.000005 BFGS: 9904 10:08:52 -177.214667 0.000005 BFGS: 9905 10:08:52 -177.214666 0.013829 BFGS: 9906 10:08:52 -177.214665 0.000005 BFGS: 9907 10:08:52 -177.214664 0.000005 BFGS: 9908 10:08:52 -177.214664 0.000005 BFGS: 9909 10:08:53 -177.214664 0.000005 BFGS: 9910 10:08:53 -177.214664 0.000005 BFGS: 9911 10:08:53 -177.214661 0.000005 BFGS: 9912 10:08:53 -177.214661 0.000005 BFGS: 9913 10:08:53 -177.214661 0.000005 BFGS: 9914 10:08:53 -177.214661 0.000005 BFGS: 9915 10:08:53 -177.214667 0.000005 BFGS: 9916 10:08:53 -177.214667 0.013829 BFGS: 9917 10:08:54 -177.214667 0.000005 BFGS: 9918 10:08:54 -177.214667 0.000005 BFGS: 9919 10:08:54 -177.214664 0.000005 BFGS: 9920 10:08:54 -177.214664 0.000005 BFGS: 9921 10:08:54 -177.214664 0.000005 BFGS: 9922 10:08:54 -177.214663 0.000005 BFGS: 9923 10:08:54 -177.214663 0.000005 BFGS: 9924 10:08:54 -177.214667 0.000004 BFGS: 9925 10:08:54 -177.214666 0.000005 BFGS: 9926 10:08:55 -177.214666 0.000005 BFGS: 9927 10:08:55 -177.214666 0.000005 BFGS: 9928 10:08:55 -177.214666 0.000005 BFGS: 9929 10:08:55 -177.214666 0.000005 BFGS: 9930 10:08:55 -177.214660 0.000005 BFGS: 9931 10:08:55 -177.214661 0.013829 BFGS: 9932 10:08:55 -177.214666 0.000005 BFGS: 9933 10:08:55 -177.214666 0.000005 BFGS: 9934 10:08:56 -177.214666 0.000005 BFGS: 9935 10:08:56 -177.214663 0.000005 BFGS: 9936 10:08:56 -177.214660 0.000005 BFGS: 9937 10:08:56 -177.214660 0.000005 BFGS: 9938 10:08:56 -177.214661 0.013829 BFGS: 9939 10:08:56 -177.214666 0.000005 BFGS: 9940 10:08:56 -177.214666 0.000005 BFGS: 9941 10:08:56 -177.214663 0.000005 BFGS: 9942 10:08:56 -177.214660 0.000005 BFGS: 9943 10:08:57 -177.214660 0.000005 BFGS: 9944 10:08:57 -177.214660 0.000006 BFGS: 9945 10:08:57 -177.214660 0.000006 BFGS: 9946 10:08:57 -177.214667 0.000005 BFGS: 9947 10:08:57 -177.214667 0.000005 BFGS: 9948 10:08:57 -177.214668 0.013829 BFGS: 9949 10:08:57 -177.214659 0.043739 BFGS: 9950 10:08:57 -177.214667 0.000005 BFGS: 9951 10:08:58 -177.214665 0.013829 BFGS: 9952 10:08:58 -177.214667 0.000005 BFGS: 9953 10:08:58 -177.214664 0.000005 BFGS: 9954 10:08:58 -177.214664 0.000005 BFGS: 9955 10:08:58 -177.214664 0.000005 BFGS: 9956 10:08:58 -177.214663 0.000005 BFGS: 9957 10:08:58 -177.214663 0.000005 BFGS: 9958 10:08:58 -177.214667 0.000004 BFGS: 9959 10:08:58 -177.214666 0.000005 BFGS: 9960 10:08:59 -177.214666 0.000005 BFGS: 9961 10:08:59 -177.214666 0.000005 BFGS: 9962 10:08:59 -177.214666 0.000005 BFGS: 9963 10:08:59 -177.214663 0.000005 BFGS: 9964 10:08:59 -177.214660 0.000005 BFGS: 9965 10:08:59 -177.214661 0.013829 BFGS: 9966 10:08:59 -177.214666 0.000005 BFGS: 9967 10:08:59 -177.214666 0.000005 BFGS: 9968 10:09:00 -177.214666 0.000005 BFGS: 9969 10:09:00 -177.214663 0.000005 BFGS: 9970 10:09:00 -177.214660 0.000005 BFGS: 9971 10:09:00 -177.214660 0.000005 BFGS: 9972 10:09:00 -177.214660 0.000006 BFGS: 9973 10:09:00 -177.214661 0.013829 BFGS: 9974 10:09:00 -177.214667 0.013829 BFGS: 9975 10:09:00 -177.214667 0.000004 BFGS: 9976 10:09:00 -177.214666 0.000005 BFGS: 9977 10:09:01 -177.214666 0.000005 BFGS: 9978 10:09:01 -177.214666 0.000005 BFGS: 9979 10:09:01 -177.214666 0.000005 BFGS: 9980 10:09:01 -177.214664 0.013829 BFGS: 9981 10:09:01 -177.214666 0.000005 BFGS: 9982 10:09:01 -177.214666 0.000005 BFGS: 9983 10:09:01 -177.214666 0.000005 BFGS: 9984 10:09:01 -177.214666 0.000005 BFGS: 9985 10:09:02 -177.214666 0.000005 BFGS: 9986 10:09:02 -177.214664 0.013829 BFGS: 9987 10:09:02 -177.214666 0.000005 BFGS: 9988 10:09:02 -177.214666 0.000005 BFGS: 9989 10:09:02 -177.214666 0.000005 BFGS: 9990 10:09:02 -177.214666 0.000005 BFGS: 9991 10:09:02 -177.214666 0.000005 BFGS: 9992 10:09:02 -177.214663 0.000005 BFGS: 9993 10:09:03 -177.214660 0.000005 BFGS: 9994 10:09:03 -177.214660 0.000005 BFGS: 9995 10:09:03 -177.214660 0.000006 BFGS: 9996 10:09:03 -177.214660 0.000006 BFGS: 9997 10:09:03 -177.214667 0.000005 BFGS: 9998 10:09:03 -177.214667 0.000005 BFGS: 9999 10:09:03 -177.214667 0.000005 BFGS: 10000 10:09:03 -177.214667 0.000005 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.2924251377162643e-06 eV/Angstrom Maximum stress component: 4.5423450587398966e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.08095478e-01 3.08095478e-01 2.79985855e-31] [6.91904522e-01 6.91904522e-01 0.00000000e+00] [1.91904522e-01 8.08095478e-01 5.00000000e-01] [8.08095478e-01 1.91904522e-01 5.00000000e-01]] cellpar = Cell([[4.536139627640654, -1.0028746240943322e-33, -6.355135429433598e-31], [6.530894556907851e-33, 4.536139627640654, -1.0523070088010136e-17], [-1.041425054803819e-31, -7.045174145295664e-18, 3.032117172151838]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.29242514e-06 1.29242514e-06 -2.99820584e-24] [-1.29242514e-06 -1.29242514e-06 2.99820584e-24] [-1.29242514e-06 1.29242514e-06 -2.99820584e-24] [ 1.29242514e-06 -1.29242514e-06 2.99820584e-24]] stress = [-4.54234506e-07 -4.54234506e-07 -4.38151810e-07 6.37145629e-23 -8.87737918e-39 1.29489675e-54] energy per atom = -29.535777814098413 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0