element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 16:21:05 66.358920 179.6928 BFGS: 1 16:21:05 37.798769 90.8719 BFGS: 2 16:21:05 31.490153 73.2303 BFGS: 3 16:21:05 26.842330 60.5798 BFGS: 4 16:21:05 23.161722 50.7803 BFGS: 5 16:21:05 20.154494 42.9336 BFGS: 6 16:21:05 17.653969 36.5349 BFGS: 7 16:21:05 15.550267 31.2547 BFGS: 8 16:21:05 13.764125 26.8575 BFGS: 9 16:21:05 12.234554 23.1640 BFGS: 10 16:21:05 10.912028 20.0304 BFGS: 11 16:21:05 9.754780 17.3371 BFGS: 12 16:21:05 8.727600 14.9850 BFGS: 13 16:21:05 7.802598 12.8972 BFGS: 14 16:21:05 6.960487 11.0219 BFGS: 15 16:21:05 6.190592 9.3313 BFGS: 16 16:21:05 5.488984 7.8155 BFGS: 17 16:21:05 4.855502 6.4740 BFGS: 18 16:21:05 4.290828 5.3073 BFGS: 19 16:21:05 3.794431 4.3117 BFGS: 20 16:21:05 3.363659 3.4773 BFGS: 21 16:21:05 2.993587 2.7890 BFGS: 22 16:21:05 2.678040 2.2290 BFGS: 23 16:21:06 2.410020 1.7778 BFGS: 24 16:21:06 2.182679 1.4162 BFGS: 25 16:21:06 1.989428 1.1390 BFGS: 26 16:21:06 1.823562 0.9811 BFGS: 27 16:21:06 1.680269 0.8563 BFGS: 28 16:21:06 1.555549 0.7601 BFGS: 29 16:21:06 1.446275 0.6830 BFGS: 30 16:21:06 1.349875 0.6209 BFGS: 31 16:21:06 1.264280 0.5705 BFGS: 32 16:21:06 1.187830 0.5294 BFGS: 33 16:21:06 1.119190 0.4954 BFGS: 34 16:21:06 1.057258 0.4677 BFGS: 35 16:21:06 1.000789 0.4453 BFGS: 36 16:21:06 0.948943 0.4265 BFGS: 37 16:21:06 0.901149 0.4104 BFGS: 38 16:21:06 0.856935 0.3965 BFGS: 39 16:21:06 0.815912 0.3843 BFGS: 40 16:21:06 0.777749 0.3735 BFGS: 41 16:21:06 0.742171 0.3638 BFGS: 42 16:21:06 0.708942 0.3549 BFGS: 43 16:21:06 0.677859 0.3466 BFGS: 44 16:21:06 0.648747 0.3389 BFGS: 45 16:21:06 0.621456 0.3315 BFGS: 46 16:21:06 0.595853 0.3244 BFGS: 47 16:21:06 0.571823 0.3175 BFGS: 48 16:21:06 0.549266 0.3107 BFGS: 49 16:21:06 0.528092 0.3040 BFGS: 50 16:21:06 0.508223 0.2973 BFGS: 51 16:21:06 0.489593 0.2906 BFGS: 52 16:21:06 0.472137 0.2840 BFGS: 53 16:21:06 0.455517 0.2791 BFGS: 54 16:21:06 0.439538 0.2740 BFGS: 55 16:21:06 0.424167 0.2687 BFGS: 56 16:21:06 0.409378 0.2633 BFGS: 57 16:21:06 0.395150 0.2577 BFGS: 58 16:21:06 0.381479 0.2521 BFGS: 59 16:21:06 0.368376 0.2465 BFGS: 60 16:21:06 0.355692 0.2415 BFGS: 61 16:21:06 0.343102 0.2365 BFGS: 62 16:21:06 0.330611 0.2313 BFGS: 63 16:21:06 0.318242 0.2259 BFGS: 64 16:21:06 0.306018 0.2203 BFGS: 65 16:21:06 0.293955 0.2146 BFGS: 66 16:21:06 0.281966 0.2085 BFGS: 67 16:21:06 0.269935 0.2023 BFGS: 68 16:21:06 0.257892 0.1960 BFGS: 69 16:21:06 0.245881 0.1896 BFGS: 70 16:21:06 0.233944 0.1831 BFGS: 71 16:21:06 0.222125 0.1766 BFGS: 72 16:21:06 0.210472 0.1701 BFGS: 73 16:21:06 0.199028 0.1636 BFGS: 74 16:21:06 0.187841 0.1572 BFGS: 75 16:21:06 0.176956 0.1508 BFGS: 76 16:21:06 0.166419 0.1446 BFGS: 77 16:21:06 0.156272 0.1385 BFGS: 78 16:21:06 0.146561 0.1325 BFGS: 79 16:21:06 0.137324 0.1267 BFGS: 80 16:21:06 0.128602 0.1211 BFGS: 81 16:21:06 0.120431 0.1158 BFGS: 82 16:21:06 0.112844 0.1107 BFGS: 83 16:21:06 0.105874 0.1058 BFGS: 84 16:21:06 0.099548 0.1013 BFGS: 85 16:21:06 0.093889 0.0970 BFGS: 86 16:21:06 0.088919 0.0930 BFGS: 87 16:21:06 0.084642 0.0895 BFGS: 88 16:21:06 0.080690 0.0871 BFGS: 89 16:21:06 0.076902 0.0847 BFGS: 90 16:21:06 0.073284 0.0823 BFGS: 91 16:21:06 0.069841 0.0800 BFGS: 92 16:21:06 0.066578 0.0777 BFGS: 93 16:21:06 0.063496 0.0755 BFGS: 94 16:21:06 0.060597 0.0733 BFGS: 95 16:21:06 0.057880 0.0711 BFGS: 96 16:21:06 0.055346 0.0689 BFGS: 97 16:21:06 0.052992 0.0667 BFGS: 98 16:21:06 0.050815 0.0646 BFGS: 99 16:21:06 0.048813 0.0624 BFGS: 100 16:21:06 0.046982 0.0603 BFGS: 101 16:21:06 0.045318 0.0581 BFGS: 102 16:21:06 0.043817 0.0585 BFGS: 103 16:21:06 0.042475 0.0636 BFGS: 104 16:21:06 0.041290 0.0682 BFGS: 105 16:21:06 0.040257 0.0725 BFGS: 106 16:21:06 0.039376 0.0763 BFGS: 107 16:21:06 0.038644 0.0797 BFGS: 108 16:21:06 0.038000 0.0810 BFGS: 109 16:21:06 0.037207 0.0810 BFGS: 110 16:21:06 0.036240 0.0808 BFGS: 111 16:21:06 0.035104 0.0802 BFGS: 112 16:21:06 0.033806 0.0794 BFGS: 113 16:21:06 0.032358 0.0783 BFGS: 114 16:21:06 0.030770 0.0769 BFGS: 115 16:21:06 0.029057 0.0752 BFGS: 116 16:21:06 0.027234 0.0732 BFGS: 117 16:21:06 0.025320 0.0709 BFGS: 118 16:21:06 0.023333 0.0683 BFGS: 119 16:21:06 0.021294 0.0655 BFGS: 120 16:21:06 0.019225 0.0624 BFGS: 121 16:21:06 0.017149 0.0590 BFGS: 122 16:21:06 0.015091 0.0553 BFGS: 123 16:21:06 0.013072 0.0515 BFGS: 124 16:21:06 0.011117 0.0474 BFGS: 125 16:21:06 0.009250 0.0432 BFGS: 126 16:21:06 0.007493 0.0388 BFGS: 127 16:21:06 0.005870 0.0342 BFGS: 128 16:21:06 0.004403 0.0295 BFGS: 129 16:21:06 0.003114 0.0247 BFGS: 130 16:21:06 0.002022 0.0198 BFGS: 131 16:21:06 0.001147 0.0148 BFGS: 132 16:21:06 0.000508 0.0098 BFGS: 133 16:21:06 0.000120 0.0047 BFGS: 134 16:21:06 0.000000 0.0000 Minimization converged after 134 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.67238829 0. 0.27038539] [0.32761171 0. 0.72961461] [0.17238829 0.5 0.27038539] [0.82761171 0.5 0.72961461]] cellpar = Cell([[13.422061323277072, -1.910305838972887e-17, 2.7732131722474915], [-2.7465994200819564e-17, 7.5861865427146435, -9.951940776353152e-17], [-6.79796308059244, -7.382282596427052e-17, 8.256664157390833]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] energy per atom = 0.0 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 16:21:07 70.815135 178.5986 BFGS: 1 16:21:07 42.378192 89.7030 BFGS: 2 16:21:07 36.269500 73.1934 BFGS: 3 16:21:07 31.733880 61.4680 BFGS: 4 16:21:07 28.119853 52.4700 BFGS: 5 16:21:07 25.170230 45.3648 BFGS: 6 16:21:07 22.736888 39.6542 BFGS: 7 16:21:07 20.672627 34.8615 BFGS: 8 16:21:07 18.812135 30.5098 BFGS: 9 16:21:07 17.055522 26.3558 BFGS: 10 16:21:07 15.392740 22.4106 BFGS: 11 16:21:07 13.848335 18.7757 BFGS: 12 16:21:07 12.446682 15.5428 BFGS: 13 16:21:07 11.198616 12.7555 BFGS: 14 16:21:07 10.102547 10.4132 BFGS: 15 16:21:07 9.145708 8.4768 BFGS: 16 16:21:07 8.310998 6.8923 BFGS: 17 16:21:07 7.580717 5.6034 BFGS: 18 16:21:07 6.938970 4.7543 BFGS: 19 16:21:07 6.371616 4.0938 BFGS: 20 16:21:07 5.867034 3.5434 BFGS: 21 16:21:07 5.415430 3.0844 BFGS: 22 16:21:07 5.018113 2.7051 BFGS: 23 16:21:07 4.664773 2.3883 BFGS: 24 16:21:07 4.347741 2.1212 BFGS: 25 16:21:07 4.061209 1.8942 BFGS: 26 16:21:07 3.800691 1.6999 BFGS: 27 16:21:07 3.562671 1.5325 BFGS: 28 16:21:07 3.344276 1.3881 BFGS: 29 16:21:07 3.143016 1.2920 BFGS: 30 16:21:07 2.957044 1.2149 BFGS: 31 16:21:07 2.784795 1.1419 BFGS: 32 16:21:07 2.624957 1.0729 BFGS: 33 16:21:07 2.476420 1.0077 BFGS: 34 16:21:07 2.338196 0.9468 BFGS: 35 16:21:07 2.209097 0.8903 BFGS: 36 16:21:07 2.088293 0.8371 BFGS: 37 16:21:07 1.975172 0.7869 BFGS: 38 16:21:07 1.869199 0.7397 BFGS: 39 16:21:07 1.769900 0.6952 BFGS: 40 16:21:07 1.676738 0.6578 BFGS: 41 16:21:07 1.589299 0.6227 BFGS: 42 16:21:07 1.507241 0.5897 BFGS: 43 16:21:07 1.430256 0.5587 BFGS: 44 16:21:07 1.358065 0.5296 BFGS: 45 16:21:07 1.290266 0.5022 BFGS: 46 16:21:07 1.226372 0.4763 BFGS: 47 16:21:07 1.166188 0.4519 BFGS: 48 16:21:07 1.109540 0.4297 BFGS: 49 16:21:08 1.056270 0.4130 BFGS: 50 16:21:08 1.006153 0.3994 BFGS: 51 16:21:08 0.958817 0.3871 BFGS: 52 16:21:08 0.914131 0.3749 BFGS: 53 16:21:08 0.871985 0.3628 BFGS: 54 16:21:08 0.832279 0.3507 BFGS: 55 16:21:08 0.794917 0.3388 BFGS: 56 16:21:08 0.759811 0.3269 BFGS: 57 16:21:08 0.726877 0.3152 BFGS: 58 16:21:08 0.696033 0.3035 BFGS: 59 16:21:08 0.667204 0.2919 BFGS: 60 16:21:08 0.640307 0.2805 BFGS: 61 16:21:08 0.615225 0.2693 BFGS: 62 16:21:08 0.591878 0.2582 BFGS: 63 16:21:08 0.570198 0.2472 BFGS: 64 16:21:08 0.550115 0.2363 BFGS: 65 16:21:08 0.531560 0.2255 BFGS: 66 16:21:08 0.514465 0.2147 BFGS: 67 16:21:08 0.498759 0.2041 BFGS: 68 16:21:08 0.484340 0.2019 BFGS: 69 16:21:08 0.470950 0.2113 BFGS: 70 16:21:08 0.458505 0.2204 BFGS: 71 16:21:08 0.446938 0.2293 BFGS: 72 16:21:08 0.436185 0.2380 BFGS: 73 16:21:08 0.426165 0.2467 BFGS: 74 16:21:08 0.416746 0.2554 BFGS: 75 16:21:08 0.407836 0.2620 BFGS: 76 16:21:08 0.399252 0.2668 BFGS: 77 16:21:08 0.390987 0.2714 BFGS: 78 16:21:08 0.383012 0.2756 BFGS: 79 16:21:08 0.375299 0.2795 BFGS: 80 16:21:08 0.367822 0.2831 BFGS: 81 16:21:08 0.360555 0.2862 BFGS: 82 16:21:08 0.353506 0.2890 BFGS: 83 16:21:08 0.346657 0.2913 BFGS: 84 16:21:08 0.339984 0.2931 BFGS: 85 16:21:08 0.333469 0.2944 BFGS: 86 16:21:08 0.326985 0.2939 BFGS: 87 16:21:08 0.320543 0.2930 BFGS: 88 16:21:08 0.314183 0.2921 BFGS: 89 16:21:08 0.307902 0.2911 BFGS: 90 16:21:08 0.301703 0.2902 BFGS: 91 16:21:08 0.295584 0.2892 BFGS: 92 16:21:08 0.289545 0.2883 BFGS: 93 16:21:08 0.283587 0.2872 BFGS: 94 16:21:08 0.277710 0.2862 BFGS: 95 16:21:08 0.271913 0.2851 BFGS: 96 16:21:08 0.266198 0.2840 BFGS: 97 16:21:08 0.260564 0.2829 BFGS: 98 16:21:08 0.255011 0.2817 BFGS: 99 16:21:08 0.249540 0.2805 BFGS: 100 16:21:08 0.244151 0.2793 BFGS: 101 16:21:08 0.238845 0.2780 BFGS: 102 16:21:08 0.233603 0.2766 BFGS: 103 16:21:08 0.228416 0.2753 BFGS: 104 16:21:08 0.223289 0.2739 BFGS: 105 16:21:08 0.218220 0.2725 BFGS: 106 16:21:08 0.213209 0.2712 BFGS: 107 16:21:08 0.208256 0.2698 BFGS: 108 16:21:08 0.203359 0.2684 BFGS: 109 16:21:08 0.198520 0.2669 BFGS: 110 16:21:08 0.193738 0.2655 BFGS: 111 16:21:08 0.189014 0.2640 BFGS: 112 16:21:08 0.184349 0.2624 BFGS: 113 16:21:08 0.179743 0.2608 BFGS: 114 16:21:08 0.175197 0.2591 BFGS: 115 16:21:08 0.170713 0.2574 BFGS: 116 16:21:08 0.166293 0.2556 BFGS: 117 16:21:08 0.161938 0.2537 BFGS: 118 16:21:08 0.157650 0.2518 BFGS: 119 16:21:08 0.153430 0.2498 BFGS: 120 16:21:08 0.149282 0.2477 BFGS: 121 16:21:08 0.145208 0.2456 BFGS: 122 16:21:08 0.141210 0.2433 BFGS: 123 16:21:08 0.137290 0.2410 BFGS: 124 16:21:08 0.133453 0.2386 BFGS: 125 16:21:08 0.129699 0.2361 BFGS: 126 16:21:08 0.126033 0.2335 BFGS: 127 16:21:08 0.122457 0.2309 BFGS: 128 16:21:08 0.118975 0.2281 BFGS: 129 16:21:08 0.115564 0.2241 BFGS: 130 16:21:08 0.112171 0.2195 BFGS: 131 16:21:08 0.108745 0.2150 BFGS: 132 16:21:08 0.105296 0.2105 BFGS: 133 16:21:08 0.101830 0.2059 BFGS: 134 16:21:08 0.098352 0.2012 BFGS: 135 16:21:08 0.094867 0.1964 BFGS: 136 16:21:08 0.091384 0.1916 BFGS: 137 16:21:08 0.087909 0.1867 BFGS: 138 16:21:08 0.084450 0.1818 BFGS: 139 16:21:08 0.081013 0.1769 BFGS: 140 16:21:08 0.077606 0.1719 BFGS: 141 16:21:08 0.074236 0.1670 BFGS: 142 16:21:08 0.070910 0.1620 BFGS: 143 16:21:08 0.067636 0.1571 BFGS: 144 16:21:08 0.064418 0.1522 BFGS: 145 16:21:08 0.061264 0.1474 BFGS: 146 16:21:08 0.058179 0.1426 BFGS: 147 16:21:08 0.055167 0.1378 BFGS: 148 16:21:08 0.052233 0.1332 BFGS: 149 16:21:08 0.049382 0.1286 BFGS: 150 16:21:08 0.046617 0.1241 BFGS: 151 16:21:08 0.043941 0.1196 BFGS: 152 16:21:08 0.041356 0.1153 BFGS: 153 16:21:08 0.038866 0.1111 BFGS: 154 16:21:08 0.036472 0.1070 BFGS: 155 16:21:08 0.034175 0.1030 BFGS: 156 16:21:08 0.031977 0.0991 BFGS: 157 16:21:08 0.029878 0.0953 BFGS: 158 16:21:08 0.027879 0.0916 BFGS: 159 16:21:08 0.025980 0.0881 BFGS: 160 16:21:08 0.024180 0.0847 BFGS: 161 16:21:08 0.022480 0.0814 BFGS: 162 16:21:08 0.020878 0.0782 BFGS: 163 16:21:08 0.019374 0.0751 BFGS: 164 16:21:08 0.017967 0.0722 BFGS: 165 16:21:08 0.016655 0.0694 BFGS: 166 16:21:08 0.015437 0.0667 BFGS: 167 16:21:08 0.014312 0.0642 BFGS: 168 16:21:08 0.013277 0.0617 BFGS: 169 16:21:08 0.012331 0.0594 BFGS: 170 16:21:08 0.011472 0.0572 BFGS: 171 16:21:08 0.010698 0.0551 BFGS: 172 16:21:08 0.010007 0.0530 BFGS: 173 16:21:08 0.009396 0.0511 BFGS: 174 16:21:08 0.008864 0.0493 BFGS: 175 16:21:08 0.008407 0.0475 BFGS: 176 16:21:08 0.008024 0.0458 BFGS: 177 16:21:08 0.007710 0.0441 BFGS: 178 16:21:08 0.007453 0.0429 BFGS: 179 16:21:08 0.007190 0.0422 BFGS: 180 16:21:08 0.006927 0.0416 BFGS: 181 16:21:08 0.006665 0.0409 BFGS: 182 16:21:08 0.006403 0.0402 BFGS: 183 16:21:08 0.006142 0.0395 BFGS: 184 16:21:08 0.005882 0.0388 BFGS: 185 16:21:08 0.005623 0.0380 BFGS: 186 16:21:08 0.005365 0.0373 BFGS: 187 16:21:08 0.005109 0.0365 BFGS: 188 16:21:08 0.004854 0.0357 BFGS: 189 16:21:08 0.004602 0.0348 BFGS: 190 16:21:08 0.004352 0.0339 BFGS: 191 16:21:08 0.004104 0.0330 BFGS: 192 16:21:08 0.003860 0.0321 BFGS: 193 16:21:08 0.003618 0.0312 BFGS: 194 16:21:08 0.003380 0.0302 BFGS: 195 16:21:08 0.003146 0.0292 BFGS: 196 16:21:08 0.002916 0.0282 BFGS: 197 16:21:08 0.002690 0.0271 BFGS: 198 16:21:08 0.002470 0.0261 BFGS: 199 16:21:08 0.002256 0.0250 BFGS: 200 16:21:08 0.002047 0.0238 BFGS: 201 16:21:08 0.001845 0.0227 BFGS: 202 16:21:08 0.001650 0.0215 BFGS: 203 16:21:08 0.001462 0.0203 BFGS: 204 16:21:08 0.001283 0.0190 BFGS: 205 16:21:08 0.001112 0.0177 BFGS: 206 16:21:08 0.000951 0.0164 BFGS: 207 16:21:08 0.000799 0.0151 BFGS: 208 16:21:08 0.000659 0.0137 BFGS: 209 16:21:08 0.000530 0.0123 BFGS: 210 16:21:08 0.000413 0.0109 BFGS: 211 16:21:08 0.000309 0.0094 BFGS: 212 16:21:08 0.000218 0.0079 BFGS: 213 16:21:08 0.000142 0.0064 BFGS: 214 16:21:08 0.000082 0.0049 BFGS: 215 16:21:08 0.000037 0.0033 BFGS: 216 16:21:08 0.000010 0.0017 BFGS: 217 16:21:08 0.000000 0.0000 BFGS: 218 16:21:08 0.000000 0.0000 Minimization converged after 218 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[5.94367355e-01 0.00000000e+00 2.41441529e-01] [4.05632645e-01 4.56720317e-34 7.58558471e-01] [9.43673549e-02 5.00000000e-01 2.41441529e-01] [9.05632645e-01 5.00000000e-01 7.58558471e-01]] cellpar = Cell([[17.461350618056066, -5.868229281753895e-18, -1.5484164462675671], [-5.643498989020525e-18, 13.493982195836452, -3.174146241964199e-17], [-14.3643610000411, -1.828223816938088e-17, 9.142481003373932]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1