element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP54_13_ae8g_f4g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4722', '1.1847649', '2.3698375', '116.1632', '0.29340794', '0.49708126', '0.075405634', '0.27699084', '0.971243', '0.71632516', '0.19996534', '0.95436986', '0.022237329', '0.22048636', '0.10810871', '0.68039175', '0.49136786', '0.97763121', '0.63910818', '0.69465284', '0.077027513', '0.95140278', '0.50722618', '0.1370165', '0.69196333', '0.38671742', '0.27510364', '0.47496446', '0.61165034', '0.17485345', '0.95572711', '0.17479778', '0.0098159899', '0.80053151', '0.60394297', '0.055781708', '0.92988295', '0.35145334', '0.32041137', '0.42957401', '0.65424317', '0.079720283'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.29340794 0.25 ] [0.07540563 0.27699084 0.971243 ] [0.71632516 0.19996534 0.95436986] [0.02223733 0.22048636 0.10810871] [0.68039175 0.49136786 0.97763121] [0.63910818 0.69465284 0.07702751] [0.95140278 0.50722618 0.1370165 ] [0.69196333 0.38671742 0.27510364] [0.47496446 0.61165034 0.17485345] [0.5 0.49708126 0.25 ] [0.95572711 0.17479778 0.00981599] [0.80053151 0.60394297 0.05578171] [0.92988295 0.35145334 0.32041137] [0.42957401 0.65424317 0.07972028]] spacegroup = 13 cell = [[7.4722, 0, 0], [0, 8.8528, 0], [-7.8079349549867, 0, 15.893579651818]] ========================================= Step Time Energy fmax BFGS: 0 16:00:42 -82.823656 0.826763 BFGS: 1 16:00:43 -82.912892 0.690720 BFGS: 2 16:00:43 -83.093598 0.305565 BFGS: 3 16:00:44 -83.111995 0.345920 BFGS: 4 16:00:44 -83.194003 0.348630 BFGS: 5 16:00:44 -83.230519 0.241362 BFGS: 6 16:00:44 -83.255895 0.270573 BFGS: 7 16:00:44 -83.275943 0.268107 BFGS: 8 16:00:44 -83.304646 0.232127 BFGS: 9 16:00:44 -83.328120 0.192642 BFGS: 10 16:00:44 -83.347126 0.269436 BFGS: 11 16:00:44 -83.367156 0.280227 BFGS: 12 16:00:44 -83.390375 0.230616 BFGS: 13 16:00:44 -83.412184 0.203631 BFGS: 14 16:00:44 -83.431041 0.154781 BFGS: 15 16:00:44 -83.446516 0.149726 BFGS: 16 16:00:44 -83.459674 0.123405 BFGS: 17 16:00:44 -83.471479 0.127649 BFGS: 18 16:00:44 -83.479665 0.105623 BFGS: 19 16:00:44 -83.485868 0.122246 BFGS: 20 16:00:44 -83.492736 0.126009 BFGS: 21 16:00:44 -83.500799 0.109433 BFGS: 22 16:00:44 -83.508282 0.123744 BFGS: 23 16:00:45 -83.513828 0.119728 BFGS: 24 16:00:45 -83.518243 0.112326 BFGS: 25 16:00:45 -83.523432 0.104235 BFGS: 26 16:00:45 -83.529257 0.092933 BFGS: 27 16:00:45 -83.534263 0.099203 BFGS: 28 16:00:45 -83.538586 0.102035 BFGS: 29 16:00:45 -83.543594 0.109918 BFGS: 30 16:00:45 -83.549230 0.092350 BFGS: 31 16:00:45 -83.553927 0.081423 BFGS: 32 16:00:45 -83.556732 0.063441 BFGS: 33 16:00:45 -83.558379 0.050859 BFGS: 34 16:00:45 -83.559819 0.056934 BFGS: 35 16:00:45 -83.561306 0.050986 BFGS: 36 16:00:45 -83.562602 0.060191 BFGS: 37 16:00:45 -83.563869 0.056462 BFGS: 38 16:00:46 -83.565437 0.053708 BFGS: 39 16:00:46 -83.567361 0.063766 BFGS: 40 16:00:46 -83.569303 0.054866 BFGS: 41 16:00:46 -83.570944 0.059133 BFGS: 42 16:00:46 -83.572385 0.050577 BFGS: 43 16:00:46 -83.573899 0.045536 BFGS: 44 16:00:46 -83.575455 0.051769 BFGS: 45 16:00:46 -83.576955 0.060566 BFGS: 46 16:00:47 -83.578643 0.065136 BFGS: 47 16:00:47 -83.580964 0.065082 BFGS: 48 16:00:47 -83.584056 0.058383 BFGS: 49 16:00:47 -83.587550 0.075266 BFGS: 50 16:00:48 -83.590993 0.073341 BFGS: 51 16:00:49 -83.594322 0.087022 BFGS: 52 16:00:49 -83.597751 0.083825 BFGS: 53 16:00:50 -83.601158 0.076865 BFGS: 54 16:00:50 -83.603964 0.066007 BFGS: 55 16:00:50 -83.606141 0.068430 BFGS: 56 16:00:51 -83.608089 0.057281 BFGS: 57 16:00:52 -83.609817 0.048704 BFGS: 58 16:00:52 -83.611094 0.040289 BFGS: 59 16:00:52 -83.612055 0.040910 BFGS: 60 16:00:53 -83.613027 0.042152 BFGS: 61 16:00:53 -83.614196 0.048559 BFGS: 62 16:00:54 -83.615473 0.063117 BFGS: 63 16:00:54 -83.616769 0.074312 BFGS: 64 16:00:55 -83.618191 0.071539 BFGS: 65 16:00:56 -83.619881 0.057793 BFGS: 66 16:00:57 -83.621709 0.056193 BFGS: 67 16:00:58 -83.623405 0.057734 BFGS: 68 16:00:59 -83.624973 0.060433 BFGS: 69 16:00:59 -83.626643 0.051290 BFGS: 70 16:00:59 -83.628491 0.068502 BFGS: 71 16:00:59 -83.630254 0.065546 BFGS: 72 16:01:00 -83.631677 0.049210 BFGS: 73 16:01:00 -83.632852 0.042257 BFGS: 74 16:01:01 -83.633994 0.051531 BFGS: 75 16:01:02 -83.635176 0.058574 BFGS: 76 16:01:02 -83.636301 0.050855 BFGS: 77 16:01:03 -83.637347 0.048099 BFGS: 78 16:01:03 -83.638359 0.043739 BFGS: 79 16:01:04 -83.639278 0.031943 BFGS: 80 16:01:04 -83.640049 0.035062 BFGS: 81 16:01:05 -83.640742 0.031895 BFGS: 82 16:01:05 -83.641442 0.029028 BFGS: 83 16:01:06 -83.642174 0.028967 BFGS: 84 16:01:07 -83.642844 0.026388 BFGS: 85 16:01:08 -83.643224 0.026765 BFGS: 86 16:01:08 -83.643519 0.018298 BFGS: 87 16:01:09 -83.643725 0.018994 BFGS: 88 16:01:10 -83.643848 0.019252 BFGS: 89 16:01:10 -83.643939 0.019312 BFGS: 90 16:01:11 -83.644067 0.019400 BFGS: 91 16:01:12 -83.644261 0.019625 BFGS: 92 16:01:12 -83.644493 0.020735 BFGS: 93 16:01:13 -83.644682 0.022208 BFGS: 94 16:01:13 -83.644812 0.020378 BFGS: 95 16:01:14 -83.644930 0.020159 BFGS: 96 16:01:14 -83.645070 0.019617 BFGS: 97 16:01:14 -83.645216 0.018825 BFGS: 98 16:01:15 -83.645346 0.018021 BFGS: 99 16:01:15 -83.645469 0.017308 BFGS: 100 16:01:15 -83.645597 0.016622 BFGS: 101 16:01:15 -83.645722 0.015970 BFGS: 102 16:01:15 -83.645823 0.015403 BFGS: 103 16:01:15 -83.645912 0.014835 BFGS: 104 16:01:15 -83.646015 0.014044 BFGS: 105 16:01:15 -83.646142 0.014092 BFGS: 106 16:01:15 -83.646271 0.016590 BFGS: 107 16:01:15 -83.646381 0.016676 BFGS: 108 16:01:15 -83.646490 0.013398 BFGS: 109 16:01:15 -83.646624 0.013730 BFGS: 110 16:01:16 -83.646773 0.015449 BFGS: 111 16:01:16 -83.646894 0.013437 BFGS: 112 16:01:16 -83.646969 0.011194 BFGS: 113 16:01:16 -83.647019 0.009922 BFGS: 114 16:01:17 -83.647064 0.008893 BFGS: 115 16:01:18 -83.647109 0.008027 BFGS: 116 16:01:18 -83.647157 0.010483 BFGS: 117 16:01:18 -83.647216 0.010777 BFGS: 118 16:01:18 -83.647287 0.009496 BFGS: 119 16:01:19 -83.647349 0.007971 BFGS: 120 16:01:19 -83.647389 0.007430 BFGS: 121 16:01:19 -83.647414 0.005567 BFGS: 122 16:01:20 -83.647438 0.006123 BFGS: 123 16:01:21 -83.647461 0.005758 BFGS: 124 16:01:21 -83.647480 0.005989 BFGS: 125 16:01:21 -83.647496 0.006190 BFGS: 126 16:01:21 -83.647511 0.006308 BFGS: 127 16:01:21 -83.647529 0.006292 BFGS: 128 16:01:22 -83.647548 0.006112 BFGS: 129 16:01:22 -83.647570 0.006467 BFGS: 130 16:01:23 -83.647601 0.007409 BFGS: 131 16:01:24 -83.647643 0.008412 BFGS: 132 16:01:25 -83.647692 0.008632 BFGS: 133 16:01:25 -83.647732 0.006994 BFGS: 134 16:01:26 -83.647760 0.007126 BFGS: 135 16:01:26 -83.647784 0.006155 BFGS: 136 16:01:27 -83.647807 0.005568 BFGS: 137 16:01:28 -83.647824 0.004066 BFGS: 138 16:01:29 -83.647833 0.004105 BFGS: 139 16:01:30 -83.647841 0.004374 BFGS: 140 16:01:30 -83.647849 0.004030 BFGS: 141 16:01:31 -83.647859 0.003550 BFGS: 142 16:01:32 -83.647868 0.003519 BFGS: 143 16:01:33 -83.647875 0.003131 BFGS: 144 16:01:34 -83.647881 0.003214 BFGS: 145 16:01:34 -83.647888 0.003135 BFGS: 146 16:01:35 -83.647895 0.003265 BFGS: 147 16:01:35 -83.647902 0.003311 BFGS: 148 16:01:35 -83.647909 0.002931 BFGS: 149 16:01:36 -83.647917 0.003156 BFGS: 150 16:01:36 -83.647924 0.003310 BFGS: 151 16:01:37 -83.647931 0.003372 BFGS: 152 16:01:37 -83.647936 0.002843 BFGS: 153 16:01:38 -83.647941 0.002331 BFGS: 154 16:01:39 -83.647944 0.002108 BFGS: 155 16:01:39 -83.647946 0.001890 BFGS: 156 16:01:40 -83.647948 0.001543 BFGS: 157 16:01:40 -83.647949 0.000934 BFGS: 158 16:01:41 -83.647949 0.000683 BFGS: 159 16:01:42 -83.647949 0.000671 BFGS: 160 16:01:43 -83.647950 0.000652 BFGS: 161 16:01:43 -83.647950 0.000634 BFGS: 162 16:01:44 -83.647950 0.000625 BFGS: 163 16:01:44 -83.647950 0.000631 BFGS: 164 16:01:45 -83.647950 0.000639 BFGS: 165 16:01:45 -83.647950 0.000645 BFGS: 166 16:01:46 -83.647950 0.000650 BFGS: 167 16:01:46 -83.647950 0.000671 BFGS: 168 16:01:46 -83.647951 0.000930 BFGS: 169 16:01:47 -83.647951 0.001185 BFGS: 170 16:01:47 -83.647952 0.001372 BFGS: 171 16:01:47 -83.647952 0.001134 BFGS: 172 16:01:48 -83.647953 0.000948 BFGS: 173 16:01:49 -83.647953 0.000829 BFGS: 174 16:01:50 -83.647954 0.000563 BFGS: 175 16:01:51 -83.647954 0.000550 BFGS: 176 16:01:51 -83.647954 0.000401 BFGS: 177 16:01:52 -83.647954 0.000257 BFGS: 178 16:01:52 -83.647954 0.000134 BFGS: 179 16:01:53 -83.647954 0.000030 BFGS: 180 16:01:54 -83.647954 0.000030 BFGS: 181 16:01:55 -83.647954 0.000030 BFGS: 182 16:01:56 -83.647954 0.000030 BFGS: 183 16:01:58 -83.647954 0.000030 BFGS: 184 16:01:59 -83.647954 0.000029 BFGS: 185 16:02:00 -83.647954 0.000045 BFGS: 186 16:02:01 -83.647954 0.000067 BFGS: 187 16:02:02 -83.647954 0.000079 BFGS: 188 16:02:02 -83.647954 0.000060 BFGS: 189 16:02:03 -83.647954 0.000022 BFGS: 190 16:02:04 -83.647954 0.000003 BFGS: 191 16:02:04 -83.647954 0.000000 BFGS: 192 16:02:05 -83.647954 0.000000 BFGS: 193 16:02:05 -83.647954 0.000000 Minimization converged after 193 steps. Maximum force component: 7.521390593678847e-10 eV/Angstrom Maximum stress component: 3.613316067547001e-12 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 2.18627006e-35 5.00000000e-01] [1.00000000e+00 2.92752220e-01 2.50000000e-01] [4.84869786e-16 7.07247780e-01 7.50000000e-01] [7.04142323e-02 2.65467905e-01 9.58180207e-01] [9.29585768e-01 2.65467905e-01 5.41819793e-01] [9.29585768e-01 7.34532095e-01 4.18197928e-02] [7.04142323e-02 7.34532095e-01 4.58180207e-01] [7.42434606e-01 2.19985609e-01 9.73578580e-01] [2.57565394e-01 2.19985609e-01 5.26421420e-01] [2.57565394e-01 7.80014391e-01 2.64214202e-02] [7.42434606e-01 7.80014391e-01 4.73578580e-01] [7.73696798e-02 2.30904374e-01 1.13295203e-01] [9.22630320e-01 2.30904374e-01 3.86704797e-01] [9.22630320e-01 7.69095626e-01 8.86704797e-01] [7.73696798e-02 7.69095626e-01 6.13295203e-01] [6.91874863e-01 5.07749806e-01 9.70585271e-01] [3.08125137e-01 5.07749806e-01 5.29414729e-01] [3.08125137e-01 4.92250194e-01 2.94147288e-02] [6.91874863e-01 4.92250194e-01 4.70585271e-01] [6.23645089e-01 6.74699782e-01 7.56939347e-02] [3.76354911e-01 6.74699782e-01 4.24306065e-01] [3.76354911e-01 3.25300218e-01 9.24306065e-01] [6.23645089e-01 3.25300218e-01 5.75693935e-01] [9.42663605e-01 4.98775111e-01 1.35332092e-01] [5.73363948e-02 4.98775111e-01 3.64667908e-01] [5.73363948e-02 5.01224889e-01 8.64667908e-01] [9.42663605e-01 5.01224889e-01 6.35332092e-01] [6.87393028e-01 4.13780778e-01 2.60689771e-01] [3.12606972e-01 4.13780778e-01 2.39310229e-01] [3.12606972e-01 5.86219222e-01 7.39310229e-01] [6.87393028e-01 5.86219222e-01 7.60689771e-01] [4.36271790e-01 6.31821602e-01 1.70232660e-01] [5.63728210e-01 6.31821602e-01 3.29767340e-01] [5.63728210e-01 3.68178398e-01 8.29767340e-01] [4.36271790e-01 3.68178398e-01 6.70232660e-01] [5.00000000e-01 5.21740472e-01 2.50000000e-01] [5.00000000e-01 4.78259528e-01 7.50000000e-01] [9.75738785e-01 1.78146483e-01 1.31915000e-02] [2.42612151e-02 1.78146483e-01 4.86808500e-01] [2.42612151e-02 8.21853517e-01 9.86808500e-01] [9.75738785e-01 8.21853517e-01 5.13191500e-01] [7.98044058e-01 6.03033477e-01 5.58609861e-02] [2.01955942e-01 6.03033477e-01 4.44139014e-01] [2.01955942e-01 3.96966523e-01 9.44139014e-01] [7.98044058e-01 3.96966523e-01 5.55860986e-01] [9.16259435e-01 3.56023522e-01 3.16628549e-01] [8.37405645e-02 3.56023522e-01 1.83371451e-01] [8.37405645e-02 6.43976478e-01 6.83371451e-01] [9.16259435e-01 6.43976478e-01 8.16628549e-01] [4.09450397e-01 6.47367840e-01 7.54623584e-02] [5.90549603e-01 6.47367840e-01 4.24537642e-01] [5.90549603e-01 3.52632160e-01 9.24537642e-01] [4.09450397e-01 3.52632160e-01 5.75462358e-01]] cellpar = Cell([[7.328493375954796, -7.678984123312164e-19, 0.02937096694021613], [-9.20943966596531e-19, 8.80920421479622, 6.672559510512975e-19], [-7.595845178997589, 1.997083902593184e-18, 15.590667835314893]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.66281570e-29 -6.30160897e-10 -4.92690944e-29] [-6.53635278e-29 6.30160897e-10 4.92741627e-29] [ 1.87702506e-10 9.13941700e-11 -1.38811493e-11] [-1.87702506e-10 9.13941700e-11 1.38811493e-11] [-1.87702506e-10 -9.13941700e-11 1.38811493e-11] [ 1.87702506e-10 -9.13941700e-11 -1.38811493e-11] [ 4.44367083e-11 1.83610051e-10 -9.45625580e-11] [-4.44367083e-11 1.83610051e-10 9.45625580e-11] [-4.44367083e-11 -1.83610051e-10 9.45625580e-11] [ 4.44367083e-11 -1.83610051e-10 -9.45625580e-11] [ 1.04087267e-10 -2.48808534e-10 -3.30478134e-11] [-1.04087267e-10 -2.48808534e-10 3.30478134e-11] [-1.04087267e-10 2.48808534e-10 3.30478134e-11] [ 1.04087267e-10 2.48808534e-10 -3.30478134e-11] [ 8.36721672e-11 7.59904968e-11 -4.49629942e-11] [-8.36721672e-11 7.59904968e-11 4.49629942e-11] [-8.36721672e-11 -7.59904968e-11 4.49629942e-11] [ 8.36721672e-11 -7.59904968e-11 -4.49629942e-11] [-1.42625627e-10 1.40612841e-10 3.01481838e-11] [ 1.42625627e-10 1.40612841e-10 -3.01481838e-11] [ 1.42625627e-10 -1.40612841e-10 -3.01481838e-11] [-1.42625627e-10 -1.40612841e-10 3.01481838e-11] [ 1.67675501e-10 -2.75316818e-10 -6.23708112e-11] [-1.67675501e-10 -2.75316818e-10 6.23708112e-11] [-1.67675501e-10 2.75316818e-10 6.23708112e-11] [ 1.67675501e-10 2.75316818e-10 -6.23708112e-11] [-6.64736674e-10 2.19914997e-10 -2.30202960e-10] [ 6.64736674e-10 2.19914997e-10 2.30202960e-10] [ 6.64736674e-10 -2.19914997e-10 2.30202960e-10] [-6.64736674e-10 -2.19914997e-10 -2.30202960e-10] [-8.27181483e-12 1.66765732e-10 -1.17008001e-11] [ 8.27181483e-12 1.66765732e-10 1.17008001e-11] [ 8.27181483e-12 -1.66765732e-10 1.17008001e-11] [-8.27181483e-12 -1.66765732e-10 -1.17008001e-11] [ 7.19471480e-29 -6.88203780e-10 -5.21282124e-29] [-7.33924385e-29 6.88203780e-10 5.21224200e-29] [-2.35727196e-10 1.08450575e-10 2.34987871e-11] [ 2.35727196e-10 1.08450575e-10 -2.34987871e-11] [ 2.35727196e-10 -1.08450575e-10 -2.34987871e-11] [-2.35727196e-10 -1.08450575e-10 2.34987871e-11] [ 2.28863490e-10 -6.44171782e-11 2.25534322e-10] [-2.28863490e-10 -6.44171782e-11 -2.25534322e-10] [-2.28863490e-10 6.44171782e-11 -2.25534322e-10] [ 2.28863490e-10 6.44171782e-11 2.25534322e-10] [ 6.42378461e-10 7.52139059e-10 1.92476248e-10] [-6.42378461e-10 7.52139059e-10 -1.92476248e-10] [-6.42378461e-10 -7.52139059e-10 -1.92476248e-10] [ 6.42378461e-10 -7.52139059e-10 1.92476248e-10] [ 8.57045342e-11 1.93579784e-10 -1.79944645e-10] [-8.57045342e-11 1.93579784e-10 1.79944645e-10] [-8.57045342e-11 -1.93579784e-10 1.79944645e-10] [ 8.57045342e-11 -1.93579784e-10 -1.79944645e-10]] stress = [-3.61331607e-12 4.74450545e-13 1.03095739e-12 -1.05674055e-28 -2.32697142e-12 -2.75502847e-31] energy per atom = -1.549036183778745 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0