element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_50_eghi_m Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7447', '1.1243725', '0.44383455', '0.95000391', '0.10563518', '0.38556621', '0.076023197', '0.14213563', '0.84560683'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.70000391 0. 0. ] [0.85563518 0. 0.5 ] [0. 0.13556621 0. ] [0.8260232 0.89213563 0.84560683]] spacegroup = 50 cell = [[8.7447, 0, 0], [0, 9.8323, 0], [0, 0, 3.8812]] ========================================= Step Time Energy fmax BFGS: 0 19:03:58 -443.579818 3.2908 BFGS: 1 19:03:58 -444.553513 1.4918 BFGS: 2 19:03:58 -444.910470 0.5317 BFGS: 3 19:03:58 -444.932918 0.4676 BFGS: 4 19:03:58 -444.948959 0.4189 BFGS: 5 19:03:58 -444.970916 0.3702 BFGS: 6 19:03:58 -445.003278 0.3397 BFGS: 7 19:03:58 -445.033400 0.3791 BFGS: 8 19:03:58 -445.061567 0.3629 BFGS: 9 19:03:58 -445.091847 0.3148 BFGS: 10 19:03:58 -445.124300 0.2936 BFGS: 11 19:03:58 -445.147321 0.2781 BFGS: 12 19:03:58 -445.163758 0.2258 BFGS: 13 19:03:58 -445.186159 0.2315 BFGS: 14 19:03:58 -445.191349 0.2688 BFGS: 15 19:03:58 -445.196699 0.2832 BFGS: 16 19:03:58 -445.203862 0.2761 BFGS: 17 19:03:58 -445.208905 0.2523 BFGS: 18 19:03:58 -445.213987 0.2220 BFGS: 19 19:03:58 -445.218299 0.1958 BFGS: 20 19:03:58 -445.232487 0.2622 BFGS: 21 19:03:58 -445.242063 0.2784 BFGS: 22 19:03:58 -445.252725 0.2645 BFGS: 23 19:03:58 -445.261573 0.2296 BFGS: 24 19:03:58 -445.270157 0.1767 BFGS: 25 19:03:58 -445.275485 0.1094 BFGS: 26 19:03:58 -445.277859 0.0480 BFGS: 27 19:03:58 -445.278047 0.0512 BFGS: 28 19:03:58 -445.278147 0.0511 BFGS: 29 19:03:58 -445.278337 0.0488 BFGS: 30 19:03:58 -445.278722 0.0561 BFGS: 31 19:03:58 -445.279635 0.0888 BFGS: 32 19:03:58 -445.281214 0.1188 BFGS: 33 19:03:58 -445.282825 0.1172 BFGS: 34 19:03:58 -445.285494 0.0855 BFGS: 35 19:03:58 -445.286552 0.0319 BFGS: 36 19:03:58 -445.286591 0.0048 BFGS: 37 19:03:58 -445.286604 0.0019 BFGS: 38 19:03:58 -445.286614 0.0010 BFGS: 39 19:03:58 -445.286617 0.0005 BFGS: 40 19:03:58 -445.286615 0.0000 BFGS: 41 19:03:58 -445.286612 0.0000 BFGS: 42 19:03:58 -445.286623 0.0000 BFGS: 43 19:03:58 -445.286623 0.0000 BFGS: 44 19:03:58 -445.286619 0.0000 BFGS: 45 19:03:58 -445.286620 0.0000 BFGS: 46 19:03:58 -445.286620 0.0000 BFGS: 47 19:03:58 -445.286623 0.0000 BFGS: 48 19:03:58 -445.286624 0.0000 BFGS: 49 19:03:58 -445.286625 0.0000 BFGS: 50 19:03:58 -445.286622 0.0000 BFGS: 51 19:03:58 -445.286620 0.0000 BFGS: 52 19:03:58 -445.286626 0.0000 BFGS: 53 19:03:58 -445.286619 0.0000 BFGS: 54 19:03:58 -445.286624 0.0000 BFGS: 55 19:03:58 -445.286622 0.0000 BFGS: 56 19:03:58 -445.286622 0.0000 BFGS: 57 19:03:58 -445.286625 0.0000 BFGS: 58 19:03:58 -445.286622 0.0000 BFGS: 59 19:03:58 -445.286618 0.0000 BFGS: 60 19:03:58 -445.286622 0.0000 BFGS: 61 19:03:58 -445.286620 0.0000 BFGS: 62 19:03:58 -445.286620 0.0000 BFGS: 63 19:03:58 -445.286621 0.0000 BFGS: 64 19:03:58 -445.286622 0.0000 BFGS: 65 19:03:58 -445.286622 0.0000 BFGS: 66 19:03:58 -445.286624 0.0000 BFGS: 67 19:03:58 -445.286618 0.0000 BFGS: 68 19:03:58 -445.286622 0.0000 BFGS: 69 19:03:58 -445.286621 0.0000 BFGS: 70 19:03:58 -445.286620 0.0000 BFGS: 71 19:03:58 -445.286621 0.0000 BFGS: 72 19:03:58 -445.286622 0.0000 BFGS: 73 19:03:58 -445.286624 0.0000 BFGS: 74 19:03:58 -445.286618 0.0000 BFGS: 75 19:03:58 -445.286624 0.0000 BFGS: 76 19:03:58 -445.286621 0.0000 BFGS: 77 19:03:58 -445.286620 0.0000 BFGS: 78 19:03:58 -445.286623 0.0000 BFGS: 79 19:03:58 -445.286618 0.0000 BFGS: 80 19:03:58 -445.286624 0.0000 BFGS: 81 19:03:58 -445.286618 0.0000 BFGS: 82 19:03:58 -445.286576 0.0004 BFGS: 83 19:03:58 -445.286620 0.0004 BFGS: 84 19:03:58 -445.286615 0.0002 BFGS: 85 19:03:58 -445.286622 0.0000 BFGS: 86 19:03:58 -445.286610 0.0000 BFGS: 87 19:03:58 -445.286615 0.0000 BFGS: 88 19:03:58 -445.286626 0.0000 BFGS: 89 19:03:58 -445.286616 0.0000 BFGS: 90 19:03:58 -445.286570 0.0004 BFGS: 91 19:03:58 -445.286612 0.0000 BFGS: 92 19:03:58 -445.286613 0.0000 BFGS: 93 19:03:58 -445.286616 0.0000 BFGS: 94 19:03:58 -445.286619 0.0000 BFGS: 95 19:03:58 -445.286615 0.0000 BFGS: 96 19:03:58 -445.286612 0.0000 BFGS: 97 19:03:58 -445.286617 0.0000 BFGS: 98 19:03:58 -445.286612 0.0000 BFGS: 99 19:03:58 -445.286611 0.0000 BFGS: 100 19:03:58 -445.286617 0.0000 BFGS: 101 19:03:58 -445.286569 0.0004 BFGS: 102 19:03:58 -445.286614 0.0000 BFGS: 103 19:03:58 -445.286606 0.0000 BFGS: 104 19:03:58 -445.286604 0.0000 BFGS: 105 19:03:58 -445.286606 0.0000 BFGS: 106 19:03:58 -445.286607 0.0000 BFGS: 107 19:03:58 -445.286609 0.0000 BFGS: 108 19:03:58 -445.286608 0.0000 BFGS: 109 19:03:58 -445.286609 0.0000 BFGS: 110 19:03:58 -445.286605 0.0000 BFGS: 111 19:03:58 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0.0000 BFGS: 138 19:03:58 -445.286609 0.0000 BFGS: 139 19:03:58 -445.286608 0.0000 BFGS: 140 19:03:58 -445.286609 0.0000 BFGS: 141 19:03:58 -445.286607 0.0000 BFGS: 142 19:03:58 -445.286562 0.0004 BFGS: 143 19:03:58 -445.286613 0.0000 BFGS: 144 19:03:58 -445.286607 0.0000 BFGS: 145 19:03:59 -445.286604 0.0000 BFGS: 146 19:03:59 -445.286606 0.0000 BFGS: 147 19:03:59 -445.286607 0.0000 BFGS: 148 19:03:59 -445.286610 0.0000 BFGS: 149 19:03:59 -445.286607 0.0000 BFGS: 150 19:03:59 -445.286609 0.0000 BFGS: 151 19:03:59 -445.286560 0.0004 BFGS: 152 19:03:59 -445.286607 0.0000 BFGS: 153 19:03:59 -445.286604 0.0000 BFGS: 154 19:03:59 -445.286606 0.0000 BFGS: 155 19:03:59 -445.286607 0.0000 BFGS: 156 19:03:59 -445.286610 0.0000 BFGS: 157 19:03:59 -445.286607 0.0000 BFGS: 158 19:03:59 -445.286609 0.0000 BFGS: 159 19:03:59 -445.286610 0.0000 BFGS: 160 19:03:59 -445.286559 0.0004 BFGS: 161 19:03:59 -445.286606 0.0000 BFGS: 162 19:03:59 -445.286607 0.0000 BFGS: 163 19:03:59 -445.286608 0.0000 BFGS: 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19:05:01 -445.286579 0.0004 BFGS: 9805 19:05:01 -445.286617 0.0000 BFGS: 9806 19:05:01 -445.286627 0.0000 BFGS: 9807 19:05:01 -445.286620 0.0000 BFGS: 9808 19:05:01 -445.286625 0.0000 BFGS: 9809 19:05:01 -445.286623 0.0000 BFGS: 9810 19:05:01 -445.286626 0.0000 BFGS: 9811 19:05:01 -445.286623 0.0000 BFGS: 9812 19:05:01 -445.286626 0.0000 BFGS: 9813 19:05:01 -445.286573 0.0004 BFGS: 9814 19:05:01 -445.286571 0.0004 BFGS: 9815 19:05:01 -445.286620 0.0000 BFGS: 9816 19:05:01 -445.286625 0.0000 BFGS: 9817 19:05:01 -445.286620 0.0000 BFGS: 9818 19:05:01 -445.286627 0.0000 BFGS: 9819 19:05:01 -445.286622 0.0000 BFGS: 9820 19:05:01 -445.286627 0.0000 BFGS: 9821 19:05:01 -445.286624 0.0000 BFGS: 9822 19:05:01 -445.286625 0.0000 BFGS: 9823 19:05:01 -445.286620 0.0000 BFGS: 9824 19:05:01 -445.286626 0.0000 BFGS: 9825 19:05:01 -445.286623 0.0000 BFGS: 9826 19:05:01 -445.286621 0.0000 BFGS: 9827 19:05:01 -445.286626 0.0000 BFGS: 9828 19:05:01 -445.286623 0.0000 BFGS: 9829 19:05:01 -445.286624 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19:05:01 -445.286623 0.0000 BFGS: 9856 19:05:01 -445.286623 0.0000 BFGS: 9857 19:05:01 -445.286626 0.0000 BFGS: 9858 19:05:01 -445.286621 0.0000 BFGS: 9859 19:05:01 -445.286626 0.0000 BFGS: 9860 19:05:01 -445.286623 0.0000 BFGS: 9861 19:05:01 -445.286621 0.0000 BFGS: 9862 19:05:01 -445.286626 0.0000 BFGS: 9863 19:05:01 -445.286623 0.0000 BFGS: 9864 19:05:01 -445.286621 0.0000 BFGS: 9865 19:05:01 -445.286623 0.0000 BFGS: 9866 19:05:01 -445.286574 0.0004 BFGS: 9867 19:05:01 -445.286571 0.0004 BFGS: 9868 19:05:01 -445.286620 0.0000 BFGS: 9869 19:05:01 -445.286625 0.0000 BFGS: 9870 19:05:01 -445.286620 0.0000 BFGS: 9871 19:05:01 -445.286626 0.0000 BFGS: 9872 19:05:01 -445.286623 0.0000 BFGS: 9873 19:05:01 -445.286575 0.0004 BFGS: 9874 19:05:01 -445.286620 0.0000 BFGS: 9875 19:05:01 -445.286625 0.0000 BFGS: 9876 19:05:01 -445.286623 0.0000 BFGS: 9877 19:05:01 -445.286626 0.0000 BFGS: 9878 19:05:01 -445.286575 0.0004 BFGS: 9879 19:05:01 -445.286619 0.0000 BFGS: 9880 19:05:01 -445.286623 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19:05:02 -445.286623 0.0000 BFGS: 9907 19:05:02 -445.286621 0.0000 BFGS: 9908 19:05:02 -445.286575 0.0004 BFGS: 9909 19:05:02 -445.286617 0.0000 BFGS: 9910 19:05:02 -445.286623 0.0000 BFGS: 9911 19:05:02 -445.286626 0.0000 BFGS: 9912 19:05:02 -445.286623 0.0000 BFGS: 9913 19:05:02 -445.286623 0.0000 BFGS: 9914 19:05:02 -445.286623 0.0000 BFGS: 9915 19:05:02 -445.286626 0.0000 BFGS: 9916 19:05:02 -445.286623 0.0000 BFGS: 9917 19:05:02 -445.286621 0.0000 BFGS: 9918 19:05:02 -445.286627 0.0000 BFGS: 9919 19:05:02 -445.286623 0.0000 BFGS: 9920 19:05:02 -445.286573 0.0004 BFGS: 9921 19:05:02 -445.286619 0.0000 BFGS: 9922 19:05:02 -445.286626 0.0000 BFGS: 9923 19:05:02 -445.286623 0.0000 BFGS: 9924 19:05:02 -445.286623 0.0000 BFGS: 9925 19:05:02 -445.286623 0.0000 BFGS: 9926 19:05:02 -445.286626 0.0000 BFGS: 9927 19:05:02 -445.286623 0.0000 BFGS: 9928 19:05:02 -445.286623 0.0000 BFGS: 9929 19:05:02 -445.286623 0.0000 BFGS: 9930 19:05:02 -445.286624 0.0000 BFGS: 9931 19:05:02 -445.286620 0.0000 BFGS: 9932 19:05:02 -445.286624 0.0000 BFGS: 9933 19:05:02 -445.286624 0.0000 BFGS: 9934 19:05:02 -445.286576 0.0004 BFGS: 9935 19:05:02 -445.286619 0.0000 BFGS: 9936 19:05:02 -445.286623 0.0000 BFGS: 9937 19:05:02 -445.286626 0.0000 BFGS: 9938 19:05:02 -445.286623 0.0000 BFGS: 9939 19:05:02 -445.286623 0.0000 BFGS: 9940 19:05:02 -445.286623 0.0000 BFGS: 9941 19:05:02 -445.286626 0.0000 BFGS: 9942 19:05:02 -445.286621 0.0000 BFGS: 9943 19:05:02 -445.286624 0.0000 BFGS: 9944 19:05:02 -445.286626 0.0000 BFGS: 9945 19:05:02 -445.286623 0.0000 BFGS: 9946 19:05:02 -445.286621 0.0000 BFGS: 9947 19:05:02 -445.286627 0.0000 BFGS: 9948 19:05:02 -445.286623 0.0000 BFGS: 9949 19:05:02 -445.286621 0.0000 BFGS: 9950 19:05:02 -445.286626 0.0000 BFGS: 9951 19:05:02 -445.286620 0.0000 BFGS: 9952 19:05:02 -445.286621 0.0000 BFGS: 9953 19:05:02 -445.286627 0.0000 BFGS: 9954 19:05:02 -445.286576 0.0004 BFGS: 9955 19:05:02 -445.286617 0.0000 BFGS: 9956 19:05:02 -445.286626 0.0000 BFGS: 9957 19:05:02 -445.286623 0.0000 BFGS: 9958 19:05:02 -445.286623 0.0000 BFGS: 9959 19:05:02 -445.286623 0.0000 BFGS: 9960 19:05:02 -445.286578 0.0004 BFGS: 9961 19:05:02 -445.286619 0.0000 BFGS: 9962 19:05:02 -445.286621 0.0000 BFGS: 9963 19:05:02 -445.286626 0.0000 BFGS: 9964 19:05:02 -445.286623 0.0000 BFGS: 9965 19:05:02 -445.286623 0.0000 BFGS: 9966 19:05:02 -445.286623 0.0000 BFGS: 9967 19:05:02 -445.286626 0.0000 BFGS: 9968 19:05:02 -445.286623 0.0000 BFGS: 9969 19:05:02 -445.286621 0.0000 BFGS: 9970 19:05:02 -445.286576 0.0004 BFGS: 9971 19:05:02 -445.286620 0.0000 BFGS: 9972 19:05:02 -445.286625 0.0000 BFGS: 9973 19:05:02 -445.286620 0.0000 BFGS: 9974 19:05:02 -445.286626 0.0000 BFGS: 9975 19:05:02 -445.286623 0.0000 BFGS: 9976 19:05:02 -445.286623 0.0000 BFGS: 9977 19:05:02 -445.286576 0.0004 BFGS: 9978 19:05:02 -445.286620 0.0000 BFGS: 9979 19:05:02 -445.286625 0.0000 BFGS: 9980 19:05:02 -445.286623 0.0000 BFGS: 9981 19:05:02 -445.286623 0.0000 BFGS: 9982 19:05:02 -445.286626 0.0000 BFGS: 9983 19:05:02 -445.286623 0.0000 BFGS: 9984 19:05:02 -445.286623 0.0000 BFGS: 9985 19:05:02 -445.286576 0.0004 BFGS: 9986 19:05:02 -445.286620 0.0000 BFGS: 9987 19:05:02 -445.286625 0.0000 BFGS: 9988 19:05:02 -445.286620 0.0000 BFGS: 9989 19:05:02 -445.286623 0.0000 BFGS: 9990 19:05:02 -445.286626 0.0000 BFGS: 9991 19:05:02 -445.286623 0.0000 BFGS: 9992 19:05:02 -445.286623 0.0000 BFGS: 9993 19:05:02 -445.286624 0.0000 BFGS: 9994 19:05:02 -445.286626 0.0000 BFGS: 9995 19:05:02 -445.286623 0.0000 BFGS: 9996 19:05:02 -445.286621 0.0000 BFGS: 9997 19:05:02 -445.286624 0.0000 BFGS: 9998 19:05:02 -445.286578 0.0004 BFGS: 9999 19:05:02 -445.286619 0.0000 BFGS: 10000 19:05:02 -445.286621 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.7004754088221524e-05 eV/Angstrom Maximum stress component: 2.9537514252943185e-07 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.02229937e-01 1.53650717e-36 0.00000000e+00] [2.97770063e-01 0.00000000e+00 0.00000000e+00] [7.97770063e-01 5.00000000e-01 5.95408493e-35] [2.02229937e-01 5.00000000e-01 1.86554756e-35] [8.47268236e-01 2.78559559e-37 5.00000000e-01] [1.52731764e-01 2.44664759e-36 5.00000000e-01] [6.52731764e-01 5.00000000e-01 5.00000000e-01] [3.47268236e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.32276286e-01 8.88307489e-36] [0.00000000e+00 8.67723714e-01 1.21865014e-36] [5.00000000e-01 3.67723714e-01 0.00000000e+00] [5.00000000e-01 6.32276286e-01 4.93418703e-37] [8.23459087e-01 8.89883641e-01 8.44959285e-01] [1.76540913e-01 1.10116359e-01 8.44959285e-01] [1.76540913e-01 8.89883641e-01 1.55040715e-01] [8.23459087e-01 1.10116359e-01 1.55040715e-01] [6.76540913e-01 6.10116359e-01 1.55040715e-01] [3.23459087e-01 3.89883641e-01 1.55040715e-01] [3.23459087e-01 6.10116359e-01 8.44959285e-01] [6.76540913e-01 3.89883641e-01 8.44959285e-01]] cellpar = Cell([8.619855425926014, 9.848735630243684, 3.69232941358208]) forces = [[-3.42248510e-22 -1.56416317e-21 -7.63555827e-25] [ 1.14082837e-22 -5.21387723e-22 -7.63555827e-25] [ 1.14082837e-22 5.21387723e-22 -7.63555827e-25] [-1.14082837e-22 -1.56416317e-21 -7.63555827e-25] [-1.72757837e-06 0.00000000e+00 0.00000000e+00] [ 1.72757837e-06 0.00000000e+00 0.00000000e+00] [ 1.72757837e-06 0.00000000e+00 0.00000000e+00] [-1.72757837e-06 0.00000000e+00 7.28183581e-31] [-1.18193331e-06 0.00000000e+00 0.00000000e+00] [ 1.18193331e-06 1.94232063e-30 0.00000000e+00] [ 1.18193331e-06 -2.91348094e-30 -5.82546865e-30] [-1.18193331e-06 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 1.44452633e-05 0.00000000e+00] [ 0.00000000e+00 -1.44452633e-05 0.00000000e+00] [ 0.00000000e+00 -1.44452633e-05 0.00000000e+00] [ 0.00000000e+00 1.44452633e-05 0.00000000e+00] [ 2.24543289e-06 2.70047541e-05 -2.52532907e-07] [-2.24543289e-06 -2.70047541e-05 -2.52532907e-07] [-2.24543289e-06 2.70047541e-05 2.52532907e-07] [ 2.24543289e-06 -2.70047541e-05 2.52532907e-07] [-2.24543289e-06 -2.70047541e-05 2.52532907e-07] [ 2.24543289e-06 2.70047541e-05 2.52532907e-07] [ 2.24543289e-06 -2.70047541e-05 -2.52532907e-07] [-2.24543289e-06 2.70047541e-05 -2.52532907e-07]] stress = [2.25578247e-07 2.95375143e-07 1.67541052e-07 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -18.553609209520783 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0