element(s): ['Si'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.6864', '1.708383'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.6864, 0, 0], [-1.3432, 2.3264906447265, 0], [0, 0, 4.5894]] ========================================= Step Time Energy fmax BFGS: 0 15:10:28 -98.569419 54.001725 BFGS: 1 15:10:28 -96.179961 48.270362 BFGS: 2 15:10:28 -93.910045 40.705773 BFGS: 3 15:10:28 -91.760472 36.774950 BFGS: 4 15:10:28 -89.703253 33.277444 BFGS: 5 15:10:28 -87.734716 30.159869 BFGS: 6 15:10:28 -85.850260 27.375200 BFGS: 7 15:10:28 -84.045128 25.702925 BFGS: 8 15:10:28 -82.310957 23.343917 BFGS: 9 15:10:28 -80.648280 21.228844 BFGS: 10 15:10:28 -79.052645 19.328106 BFGS: 11 15:10:28 -77.519890 17.617000 BFGS: 12 15:10:28 -76.046286 16.073682 BFGS: 13 15:10:28 -74.628414 14.679144 BFGS: 14 15:10:28 -73.263111 12.485680 BFGS: 15 15:10:28 -71.951813 11.856713 BFGS: 16 15:10:28 -70.684763 10.827692 BFGS: 17 15:10:28 -69.462156 9.892217 BFGS: 18 15:10:28 -68.281374 9.041773 BFGS: 19 15:10:28 -67.140488 8.267029 BFGS: 20 15:10:28 -66.037518 7.560359 BFGS: 21 15:10:28 -64.970677 6.914877 BFGS: 22 15:10:28 -63.938146 6.324745 BFGS: 23 15:10:28 -62.938228 5.784798 BFGS: 24 15:10:28 -61.969472 5.290070 BFGS: 25 15:10:28 -61.030425 4.836316 BFGS: 26 15:10:28 -60.119678 4.145069 BFGS: 27 15:10:28 -59.237487 3.767806 BFGS: 28 15:10:28 -58.381053 3.421400 BFGS: 29 15:10:28 -57.549391 3.102965 BFGS: 30 15:10:28 -56.741417 2.809975 BFGS: 31 15:10:28 -55.956140 2.540206 BFGS: 32 15:10:28 -55.192627 2.291648 BFGS: 33 15:10:28 -54.449976 2.062491 BFGS: 34 15:10:28 -53.727354 1.851094 BFGS: 35 15:10:28 -53.024015 1.655813 BFGS: 36 15:10:28 -52.339082 1.475648 BFGS: 37 15:10:28 -51.671996 1.240420 BFGS: 38 15:10:28 -51.022360 1.087660 BFGS: 39 15:10:28 -50.389198 0.946459 BFGS: 40 15:10:28 -49.771944 0.881283 BFGS: 41 15:10:28 -49.169501 0.695097 BFGS: 42 15:10:28 -48.582302 0.583355 BFGS: 43 15:10:28 -48.009368 0.479935 BFGS: 44 15:10:29 -47.450224 0.384199 BFGS: 45 15:10:29 -46.904448 0.295557 BFGS: 46 15:10:29 -46.371871 0.212945 BFGS: 47 15:10:29 -45.851708 0.137027 BFGS: 48 15:10:29 -45.344118 0.066690 BFGS: 49 15:10:29 -44.946714 0.019707 BFGS: 50 15:10:29 -44.918592 0.022880 BFGS: 51 15:10:29 -44.908384 0.023633 BFGS: 52 15:10:29 -44.882287 0.023931 BFGS: 53 15:10:29 -44.867146 0.020549 BFGS: 54 15:10:29 -44.878061 0.011153 BFGS: 55 15:10:29 -44.913480 0.004183 BFGS: 56 15:10:29 -44.937337 0.001068 BFGS: 57 15:10:29 -44.941211 0.000329 BFGS: 58 15:10:29 -44.940477 0.000033 BFGS: 59 15:10:29 -44.940323 0.060100 BFGS: 60 15:10:29 -44.940091 0.060071 BFGS: 61 15:10:29 -44.494267 0.056623 BFGS: 62 15:10:29 -44.709984 0.029706 BFGS: 63 15:10:29 -44.948212 0.001020 BFGS: 64 15:10:29 -44.940091 0.000020 BFGS: 65 15:10:29 -44.940240 0.000000 BFGS: 66 15:10:29 -44.940241 0.000000 BFGS: 67 15:10:29 -44.940318 0.060115 BFGS: 68 15:10:29 -44.940241 0.000000 BFGS: 69 15:10:29 -44.940241 0.000000 BFGS: 70 15:10:29 -44.940241 0.000000 BFGS: 71 15:10:29 -44.940241 0.000000 BFGS: 72 15:10:29 -44.940241 0.000000 BFGS: 73 15:10:29 -44.940241 0.000000 BFGS: 74 15:10:29 -44.940319 0.060104 BFGS: 75 15:10:29 -44.940318 0.060105 BFGS: 76 15:10:29 -44.901559 0.013696 BFGS: 77 15:10:29 -44.913475 0.007223 BFGS: 78 15:10:29 -44.924090 0.002660 BFGS: 79 15:10:29 -44.924679 0.002525 BFGS: 80 15:10:29 -44.940512 0.000162 BFGS: 81 15:10:29 -44.940307 0.000025 BFGS: 82 15:10:29 -44.940318 0.060103 BFGS: 83 15:10:29 -44.940249 0.060047 BFGS: 84 15:10:29 -44.834541 0.025754 BFGS: 85 15:10:29 -44.855172 0.013591 BFGS: 86 15:10:29 -44.884688 0.008799 BFGS: 87 15:10:29 -44.912492 0.060745 BFGS: 88 15:10:30 -44.887862 0.007297 BFGS: 89 15:10:30 -44.890414 0.006571 BFGS: 90 15:10:30 -44.910443 0.006069 BFGS: 91 15:10:30 -44.922775 0.056522 BFGS: 92 15:10:30 -44.911172 0.004682 BFGS: 93 15:10:30 -44.911817 0.004092 BFGS: 94 15:10:30 -44.914541 0.003672 BFGS: 95 15:10:30 -44.917800 0.003595 BFGS: 96 15:10:30 -44.928341 0.002673 BFGS: 97 15:10:30 -44.938011 0.001224 BFGS: 98 15:10:30 -44.942269 0.000768 BFGS: 99 15:10:30 -44.941301 0.060271 BFGS: 100 15:10:30 -44.940021 0.004073 BFGS: 101 15:10:30 -44.939223 0.062220 BFGS: 102 15:10:30 -44.937296 0.003892 BFGS: 103 15:10:30 -44.937542 0.000913 BFGS: 104 15:10:30 -44.937620 0.000347 BFGS: 105 15:10:30 -44.937629 0.000345 BFGS: 106 15:10:30 -44.940198 0.000045 BFGS: 107 15:10:30 -44.940350 0.060122 BFGS: 108 15:10:30 -44.940275 0.059381 BFGS: 109 15:10:30 -44.938363 0.001363 BFGS: 110 15:10:30 -44.938368 0.000321 BFGS: 111 15:10:30 -44.938376 0.000243 BFGS: 112 15:10:30 -44.938384 0.000238 BFGS: 113 15:10:30 -44.938683 0.000240 BFGS: 114 15:10:30 -44.939150 0.000209 BFGS: 115 15:10:30 -44.939905 0.000114 BFGS: 116 15:10:30 -44.940416 0.060179 BFGS: 117 15:10:30 -44.939906 0.000085 BFGS: 118 15:10:30 -44.939906 0.000051 BFGS: 119 15:10:30 -44.939906 0.000044 BFGS: 120 15:10:30 -44.939906 0.000044 BFGS: 121 15:10:30 -44.939907 0.000044 BFGS: 122 15:10:30 -44.939907 0.000044 BFGS: 123 15:10:30 -44.939992 0.000033 BFGS: 124 15:10:30 -44.940239 0.000008 BFGS: 125 15:10:30 -44.940244 0.000005 BFGS: 126 15:10:30 -44.940241 0.000000 BFGS: 127 15:10:30 -44.940317 0.060115 BFGS: 128 15:10:30 -44.940317 0.060116 BFGS: 129 15:10:30 -44.932711 0.002457 BFGS: 130 15:10:30 -44.933041 0.059582 BFGS: 131 15:10:30 -44.929532 0.016940 BFGS: 132 15:10:30 -44.931973 0.002528 BFGS: 133 15:10:30 -44.932232 0.001027 BFGS: 134 15:10:30 -44.932246 0.001018 BFGS: 135 15:10:30 -44.932614 0.001077 BFGS: 136 15:10:30 -44.933296 0.001086 BFGS: 137 15:10:30 -44.935202 0.000973 BFGS: 138 15:10:30 -44.938108 0.060458 BFGS: 139 15:10:30 -44.935235 0.000822 BFGS: 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9857 15:11:33 -44.939579 0.000113 BFGS: 9858 15:11:33 -44.939579 0.000113 BFGS: 9859 15:11:33 -44.939579 0.000113 BFGS: 9860 15:11:33 -44.939579 0.000113 BFGS: 9861 15:11:33 -44.939579 0.000113 BFGS: 9862 15:11:33 -44.939579 0.000113 BFGS: 9863 15:11:33 -44.939579 0.000113 BFGS: 9864 15:11:33 -44.939658 0.059987 BFGS: 9865 15:11:33 -44.939579 0.000113 BFGS: 9866 15:11:33 -44.939579 0.000113 BFGS: 9867 15:11:33 -44.939579 0.000113 BFGS: 9868 15:11:33 -44.939579 0.000113 BFGS: 9869 15:11:33 -44.939658 0.059987 BFGS: 9870 15:11:33 -44.939579 0.000113 BFGS: 9871 15:11:33 -44.939579 0.000113 BFGS: 9872 15:11:33 -44.939658 0.059987 BFGS: 9873 15:11:33 -44.939579 0.000113 BFGS: 9874 15:11:33 -44.939658 0.059987 BFGS: 9875 15:11:33 -44.939579 0.000113 BFGS: 9876 15:11:33 -44.939579 0.000113 BFGS: 9877 15:11:33 -44.939579 0.000113 BFGS: 9878 15:11:33 -44.939579 0.000113 BFGS: 9879 15:11:33 -44.939579 0.000113 BFGS: 9880 15:11:33 -44.939579 0.000113 BFGS: 9881 15:11:33 -44.939658 0.059987 BFGS: 9882 15:11:33 -44.939579 0.000113 BFGS: 9883 15:11:33 -44.939579 0.000113 BFGS: 9884 15:11:33 -44.939579 0.000113 BFGS: 9885 15:11:33 -44.939579 0.000113 BFGS: 9886 15:11:33 -44.939579 0.000113 BFGS: 9887 15:11:33 -44.939579 0.000113 BFGS: 9888 15:11:33 -44.939658 0.059987 BFGS: 9889 15:11:33 -44.939579 0.000113 BFGS: 9890 15:11:33 -44.939579 0.000113 BFGS: 9891 15:11:33 -44.939579 0.000113 BFGS: 9892 15:11:33 -44.939579 0.000113 BFGS: 9893 15:11:33 -44.939579 0.000113 BFGS: 9894 15:11:33 -44.939579 0.000113 BFGS: 9895 15:11:33 -44.939579 0.000113 BFGS: 9896 15:11:33 -44.939658 0.059987 BFGS: 9897 15:11:33 -44.939579 0.000113 BFGS: 9898 15:11:33 -44.939579 0.000113 BFGS: 9899 15:11:33 -44.939579 0.000113 BFGS: 9900 15:11:33 -44.939579 0.000113 BFGS: 9901 15:11:33 -44.939579 0.000113 BFGS: 9902 15:11:33 -44.939658 0.059987 BFGS: 9903 15:11:33 -44.939658 0.059987 BFGS: 9904 15:11:33 -44.939579 0.000113 BFGS: 9905 15:11:33 -44.939579 0.000113 BFGS: 9906 15:11:33 -44.939579 0.000113 BFGS: 9907 15:11:33 -44.939658 0.059987 BFGS: 9908 15:11:33 -44.939579 0.000113 BFGS: 9909 15:11:33 -44.939579 0.000113 BFGS: 9910 15:11:33 -44.939579 0.000113 BFGS: 9911 15:11:33 -44.939579 0.000113 BFGS: 9912 15:11:33 -44.939579 0.000113 BFGS: 9913 15:11:33 -44.939579 0.000113 BFGS: 9914 15:11:33 -44.939579 0.000113 BFGS: 9915 15:11:33 -44.939579 0.000113 BFGS: 9916 15:11:33 -44.939579 0.000113 BFGS: 9917 15:11:33 -44.939579 0.000113 BFGS: 9918 15:11:33 -44.939579 0.000113 BFGS: 9919 15:11:33 -44.939658 0.059987 BFGS: 9920 15:11:33 -44.939579 0.000113 BFGS: 9921 15:11:33 -44.939579 0.000113 BFGS: 9922 15:11:33 -44.939579 0.000113 BFGS: 9923 15:11:33 -44.939579 0.000113 BFGS: 9924 15:11:33 -44.939579 0.000113 BFGS: 9925 15:11:33 -44.939579 0.000113 BFGS: 9926 15:11:34 -44.939579 0.000113 BFGS: 9927 15:11:34 -44.939579 0.000113 BFGS: 9928 15:11:34 -44.939579 0.000113 BFGS: 9929 15:11:34 -44.939579 0.000113 BFGS: 9930 15:11:34 -44.939579 0.000113 BFGS: 9931 15:11:34 -44.939658 0.059987 BFGS: 9932 15:11:34 -44.939658 0.059987 BFGS: 9933 15:11:34 -44.939579 0.000113 BFGS: 9934 15:11:34 -44.939579 0.000113 BFGS: 9935 15:11:34 -44.939579 0.000113 BFGS: 9936 15:11:34 -44.939579 0.000113 BFGS: 9937 15:11:34 -44.939579 0.000113 BFGS: 9938 15:11:34 -44.939579 0.000113 BFGS: 9939 15:11:34 -44.939579 0.000113 BFGS: 9940 15:11:34 -44.939658 0.059987 BFGS: 9941 15:11:34 -44.939655 0.059998 BFGS: 9942 15:11:34 -44.939579 0.000113 BFGS: 9943 15:11:34 -44.939658 0.059987 BFGS: 9944 15:11:34 -44.939579 0.000113 BFGS: 9945 15:11:34 -44.939658 0.059987 BFGS: 9946 15:11:34 -44.939658 0.059986 BFGS: 9947 15:11:34 -44.939579 0.000113 BFGS: 9948 15:11:34 -44.939579 0.000113 BFGS: 9949 15:11:34 -44.939579 0.000113 BFGS: 9950 15:11:34 -44.939579 0.000113 BFGS: 9951 15:11:34 -44.939579 0.000113 BFGS: 9952 15:11:34 -44.939579 0.000113 BFGS: 9953 15:11:34 -44.939579 0.000113 BFGS: 9954 15:11:34 -44.939579 0.000113 BFGS: 9955 15:11:34 -44.939579 0.000113 BFGS: 9956 15:11:34 -44.939658 0.059986 BFGS: 9957 15:11:34 -44.939658 0.059986 BFGS: 9958 15:11:34 -44.939579 0.000113 BFGS: 9959 15:11:34 -44.939579 0.000113 BFGS: 9960 15:11:34 -44.939658 0.059986 BFGS: 9961 15:11:34 -44.939579 0.000113 BFGS: 9962 15:11:34 -44.939658 0.059986 BFGS: 9963 15:11:34 -44.939658 0.059986 BFGS: 9964 15:11:34 -44.939579 0.000113 BFGS: 9965 15:11:34 -44.939579 0.000113 BFGS: 9966 15:11:34 -44.939579 0.000113 BFGS: 9967 15:11:34 -44.939579 0.000113 BFGS: 9968 15:11:34 -44.939579 0.000113 BFGS: 9969 15:11:34 -44.939579 0.000113 BFGS: 9970 15:11:34 -44.939658 0.059986 BFGS: 9971 15:11:34 -44.939579 0.000113 BFGS: 9972 15:11:34 -44.939658 0.059986 BFGS: 9973 15:11:34 -44.939655 0.059997 BFGS: 9974 15:11:34 -44.939579 0.000114 BFGS: 9975 15:11:34 -44.939579 0.000114 BFGS: 9976 15:11:34 -44.939658 0.059986 BFGS: 9977 15:11:34 -44.939579 0.000114 BFGS: 9978 15:11:34 -44.939579 0.000114 BFGS: 9979 15:11:34 -44.939579 0.000114 BFGS: 9980 15:11:34 -44.939579 0.000114 BFGS: 9981 15:11:34 -44.939579 0.000114 BFGS: 9982 15:11:34 -44.939579 0.000114 BFGS: 9983 15:11:34 -44.939579 0.000114 BFGS: 9984 15:11:34 -44.939579 0.000114 BFGS: 9985 15:11:34 -44.939579 0.000114 BFGS: 9986 15:11:34 -44.939579 0.000113 BFGS: 9987 15:11:34 -44.939579 0.000113 BFGS: 9988 15:11:34 -44.939579 0.000113 BFGS: 9989 15:11:34 -44.939658 0.059986 BFGS: 9990 15:11:34 -44.939579 0.000114 BFGS: 9991 15:11:34 -44.939579 0.000114 BFGS: 9992 15:11:34 -44.939657 0.059986 BFGS: 9993 15:11:34 -44.939579 0.000114 BFGS: 9994 15:11:34 -44.939579 0.000114 BFGS: 9995 15:11:34 -44.939579 0.000114 BFGS: 9996 15:11:34 -44.939579 0.000114 BFGS: 9997 15:11:34 -44.939579 0.000114 BFGS: 9998 15:11:34 -44.939579 0.000113 BFGS: 9999 15:11:34 -44.939579 0.000113 BFGS: 10000 15:11:34 -44.939579 0.000113 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.2149828739187504e-31 eV/Angstrom Maximum stress component: 1.5952230280503564e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[5.9800651509073575, -6.328863985678764e-17, 9.991052468929765e-29], [-2.9900325754536787, 5.178888336971793, -6.505496153738036e-28], [1.086986751009013e-28, -2.1827338511527087e-27, 9.781139927631797]]) forces = [[ 3.57283897e-60 -7.17447251e-59 3.21498287e-31] [-3.57283897e-60 7.17447251e-59 -3.21498287e-31]] stress = [ 9.65920159e-07 9.65920159e-07 1.59522303e-06 -2.60695443e-33 -1.08360641e-33 5.07032206e-22] energy per atom = -22.469789580481983 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0