element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_6_2a2b2c_2a2b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3728', '1.0527472', '0.92179124', '108.6416', '0.77475755', '0.70971543', '0.51267053', '0.15052198', '0.77393292', '0.041369096', '0.48716754', '0.47040168', '0.30313307', '0.099947193', '0.7862093', '0.64365811', '0.97245935', '0.98791849', '0.46239171', '0.45649034', '0.35724704', '0.24558958', '0.54383764', '0.89788197', '0.73755617', '0.1401012'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.29028457 0. 0.77475755] [0.84947802 0. 0.51267053] [0.90005281 0.5 0.30313307] [0.35634189 0.5 0.7862093 ] [0.45616236 0.24558958 0.35724704] [0.8598988 0.73755617 0.89788197] [0.9586309 0. 0.77393292] [0.52959832 0. 0.48716754] [0.01208151 0.5 0.97245935] [0.54350966 0.5 0.46239171]] spacegroup = 6 cell = [[4.9526, 0, 0], [0, 5.6562, 0], [1.7174013305719, 0, 5.0909245240673]] ========================================= Step Time Energy fmax BFGS: 0 16:30:56 -73.345312 11.2240 BFGS: 1 16:30:56 -74.031279 4.6215 BFGS: 2 16:30:56 -74.806824 4.2444 BFGS: 3 16:30:56 -75.317155 3.5514 BFGS: 4 16:30:56 -75.698219 2.7160 BFGS: 5 16:30:56 -75.990448 1.8184 BFGS: 6 16:30:57 -76.216941 1.6931 BFGS: 7 16:30:57 -76.394256 1.6191 BFGS: 8 16:30:57 -76.517605 1.5107 BFGS: 9 16:30:57 -76.617447 1.3777 BFGS: 10 16:30:57 -76.704180 1.2288 BFGS: 11 16:30:57 -76.781105 1.0686 BFGS: 12 16:30:57 -76.848684 0.9017 BFGS: 13 16:30:57 -76.906675 0.7300 BFGS: 14 16:30:57 -76.954347 0.5966 BFGS: 15 16:30:57 -76.991217 0.4971 BFGS: 16 16:30:57 -77.016969 0.3705 BFGS: 17 16:30:57 -77.031398 0.3646 BFGS: 18 16:30:57 -77.040270 0.2665 BFGS: 19 16:30:57 -77.053807 0.3826 BFGS: 20 16:30:57 -77.064001 0.3850 BFGS: 21 16:30:57 -77.079320 0.2944 BFGS: 22 16:30:57 -77.094898 0.4337 BFGS: 23 16:30:57 -77.107237 0.3573 BFGS: 24 16:30:58 -77.112732 0.2718 BFGS: 25 16:30:58 -77.115063 0.1397 BFGS: 26 16:30:58 -77.116691 0.1091 BFGS: 27 16:30:58 -77.118720 0.0975 BFGS: 28 16:30:58 -77.120662 0.1399 BFGS: 29 16:30:58 -77.122194 0.1503 BFGS: 30 16:30:58 -77.123592 0.1144 BFGS: 31 16:30:58 -77.125072 0.0786 BFGS: 32 16:30:58 -77.126475 0.0867 BFGS: 33 16:30:58 -77.127579 0.0888 BFGS: 34 16:30:58 -77.128450 0.0872 BFGS: 35 16:30:58 -77.129373 0.0816 BFGS: 36 16:30:58 -77.130495 0.0738 BFGS: 37 16:30:58 -77.131846 0.1088 BFGS: 38 16:30:58 -77.133468 0.1341 BFGS: 39 16:30:58 -77.135274 0.1119 BFGS: 40 16:30:58 -77.136884 0.0794 BFGS: 41 16:30:58 -77.137995 0.0882 BFGS: 42 16:30:58 -77.138680 0.0740 BFGS: 43 16:30:58 -77.139218 0.0555 BFGS: 44 16:30:59 -77.139820 0.0514 BFGS: 45 16:30:59 -77.140514 0.1006 BFGS: 46 16:30:59 -77.141264 0.1183 BFGS: 47 16:30:59 -77.141974 0.0898 BFGS: 48 16:30:59 -77.142491 0.0393 BFGS: 49 16:30:59 -77.142778 0.0277 BFGS: 50 16:30:59 -77.142944 0.0446 BFGS: 51 16:30:59 -77.143079 0.0430 BFGS: 52 16:30:59 -77.143216 0.0273 BFGS: 53 16:30:59 -77.143319 0.0177 BFGS: 54 16:30:59 -77.143373 0.0201 BFGS: 55 16:30:59 -77.143410 0.0222 BFGS: 56 16:30:59 -77.143473 0.0249 BFGS: 57 16:30:59 -77.143611 0.0293 BFGS: 58 16:30:59 -77.143897 0.0359 BFGS: 59 16:30:59 -77.144399 0.0529 BFGS: 60 16:30:59 -77.145066 0.0659 BFGS: 61 16:30:59 -77.145707 0.0616 BFGS: 62 16:30:59 -77.146207 0.0656 BFGS: 63 16:30:59 -77.146683 0.0712 BFGS: 64 16:31:00 -77.147304 0.0811 BFGS: 65 16:31:00 -77.148155 0.0962 BFGS: 66 16:31:00 -77.149076 0.1306 BFGS: 67 16:31:00 -77.150083 0.1542 BFGS: 68 16:31:00 -77.151170 0.1716 BFGS: 69 16:31:00 -77.152320 0.1855 BFGS: 70 16:31:00 -77.153518 0.1974 BFGS: 71 16:31:00 -77.154752 0.2100 BFGS: 72 16:31:00 -77.156012 0.2266 BFGS: 73 16:31:00 -77.157292 0.2431 BFGS: 74 16:31:00 -77.158585 0.2598 BFGS: 75 16:31:00 -77.159889 0.2768 BFGS: 76 16:31:00 -77.161203 0.2940 BFGS: 77 16:31:00 -77.162524 0.3116 BFGS: 78 16:31:00 -77.163851 0.3295 BFGS: 79 16:31:00 -77.165184 0.3477 BFGS: 80 16:31:00 -77.166523 0.3660 BFGS: 81 16:31:01 -77.167866 0.3845 BFGS: 82 16:31:01 -77.169214 0.4028 BFGS: 83 16:31:01 -77.170565 0.4218 BFGS: 84 16:31:01 -77.171920 0.4415 BFGS: 85 16:31:01 -77.173283 0.4614 BFGS: 86 16:31:01 -77.174657 0.4815 BFGS: 87 16:31:01 -77.176043 0.5015 BFGS: 88 16:31:01 -77.177440 0.5216 BFGS: 89 16:31:01 -77.178852 0.5415 BFGS: 90 16:31:01 -77.180280 0.5614 BFGS: 91 16:31:01 -77.181727 0.5811 BFGS: 92 16:31:01 -77.183194 0.6005 BFGS: 93 16:31:01 -77.184687 0.6196 BFGS: 94 16:31:01 -77.186209 0.6385 BFGS: 95 16:31:01 -77.187764 0.6569 BFGS: 96 16:31:01 -77.189357 0.6750 BFGS: 97 16:31:01 -77.190993 0.6926 BFGS: 98 16:31:01 -77.192677 0.7098 BFGS: 99 16:31:01 -77.194415 0.7266 BFGS: 100 16:31:01 -77.196211 0.7429 BFGS: 101 16:31:01 -77.198071 0.7588 BFGS: 102 16:31:01 -77.199997 0.7743 BFGS: 103 16:31:02 -77.201998 0.7892 BFGS: 104 16:31:02 -77.204065 0.8042 BFGS: 105 16:31:02 -77.206230 0.8179 BFGS: 106 16:31:02 -77.208425 0.8335 BFGS: 107 16:31:02 -77.210816 0.8437 BFGS: 108 16:31:02 -77.213035 0.8642 BFGS: 109 16:31:02 -77.215615 0.8717 BFGS: 110 16:31:02 -77.218036 0.8893 BFGS: 111 16:31:02 -77.220672 0.9009 BFGS: 112 16:31:02 -77.223287 0.9176 BFGS: 113 16:31:02 -77.226090 0.9279 BFGS: 114 16:31:02 -77.228846 0.9453 BFGS: 115 16:31:02 -77.231760 0.9578 BFGS: 116 16:31:02 -77.234722 0.9728 BFGS: 117 16:31:02 -77.237779 0.9867 BFGS: 118 16:31:02 -77.240912 1.0013 BFGS: 119 16:31:02 -77.244124 1.0156 BFGS: 120 16:31:02 -77.247413 1.0304 BFGS: 121 16:31:02 -77.250777 1.0448 BFGS: 122 16:31:02 -77.254214 1.0599 BFGS: 123 16:31:02 -77.257727 1.0740 BFGS: 124 16:31:02 -77.261308 1.0897 BFGS: 125 16:31:02 -77.264970 1.1029 BFGS: 126 16:31:03 -77.268690 1.1200 BFGS: 127 16:31:03 -77.272511 1.1302 BFGS: 128 16:31:03 -77.276356 1.1507 BFGS: 129 16:31:03 -77.280338 1.1575 BFGS: 130 16:31:03 -77.284328 1.1771 BFGS: 131 16:31:03 -77.288455 1.1865 BFGS: 132 16:31:03 -77.292617 1.2011 BFGS: 133 16:31:03 -77.296900 1.2135 BFGS: 134 16:31:03 -77.301232 1.2230 BFGS: 135 16:31:03 -77.305690 1.2395 BFGS: 136 16:31:03 -77.310179 1.2411 BFGS: 137 16:31:03 -77.314821 1.2636 BFGS: 138 16:31:03 -77.319460 1.2597 BFGS: 139 16:31:03 -77.324276 1.2788 BFGS: 140 16:31:03 -77.329082 1.2795 BFGS: 141 16:31:03 -77.334135 1.2882 BFGS: 142 16:31:03 -77.338994 1.2986 BFGS: 143 16:31:03 -77.344472 1.2875 BFGS: 144 16:31:04 -77.349332 1.3086 BFGS: 145 16:31:04 -77.354753 1.3022 BFGS: 146 16:31:04 -77.360060 1.3089 BFGS: 147 16:31:04 -77.365546 1.3099 BFGS: 148 16:31:04 -77.371178 1.3060 BFGS: 149 16:31:04 -77.376816 1.3108 BFGS: 150 16:31:04 -77.382712 1.3010 BFGS: 151 16:31:04 -77.388616 1.3023 BFGS: 152 16:31:04 -77.394794 1.2912 BFGS: 153 16:31:04 -77.401012 1.2884 BFGS: 154 16:31:04 -77.407547 1.2744 BFGS: 155 16:31:04 -77.414068 1.2693 BFGS: 156 16:31:04 -77.421030 1.2509 BFGS: 157 16:31:04 -77.427849 1.2431 BFGS: 158 16:31:04 -77.435198 1.2234 BFGS: 159 16:31:04 -77.442465 1.2089 BFGS: 160 16:31:04 -77.450179 1.1903 BFGS: 161 16:31:04 -77.458009 1.1694 BFGS: 162 16:31:04 -77.466208 1.1504 BFGS: 163 16:31:04 -77.474641 1.1245 BFGS: 164 16:31:05 -77.483430 1.1041 BFGS: 165 16:31:05 -77.492501 1.0746 BFGS: 166 16:31:05 -77.501983 1.0515 BFGS: 167 16:31:05 -77.511702 1.0233 BFGS: 168 16:31:05 -77.522030 1.0337 BFGS: 169 16:31:05 -77.532297 1.0188 BFGS: 170 16:31:05 -77.543778 1.0378 BFGS: 171 16:31:05 -77.554332 1.0149 BFGS: 172 16:31:05 -77.567192 1.0355 BFGS: 173 16:31:05 -77.578212 1.0148 BFGS: 174 16:31:05 -77.591829 1.0139 BFGS: 175 16:31:05 -77.603946 1.0227 BFGS: 176 16:31:05 -77.618016 0.9836 BFGS: 177 16:31:05 -77.631475 1.0318 BFGS: 178 16:31:05 -77.646021 0.9992 BFGS: 179 16:31:05 -77.660900 1.0197 BFGS: 180 16:31:05 -77.676011 0.9945 BFGS: 181 16:31:05 -77.692226 1.0371 BFGS: 182 16:31:05 -77.708492 1.0003 BFGS: 183 16:31:05 -77.725912 1.0573 BFGS: 184 16:31:05 -77.743481 1.0220 BFGS: 185 16:31:05 -77.762125 1.0681 BFGS: 186 16:31:05 -77.781095 1.0456 BFGS: 187 16:31:05 -77.800906 1.0812 BFGS: 188 16:31:05 -77.821166 1.0635 BFGS: 189 16:31:05 -77.841805 1.0978 BFGS: 190 16:31:05 -77.863095 1.0782 BFGS: 191 16:31:05 -77.884264 1.1085 BFGS: 192 16:31:05 -77.906793 1.0975 BFGS: 193 16:31:05 -77.928781 1.1153 BFGS: 194 16:31:05 -77.952233 1.1114 BFGS: 195 16:31:05 -77.975034 1.1246 BFGS: 196 16:31:05 -77.999103 1.1175 BFGS: 197 16:31:05 -78.023036 1.1335 BFGS: 198 16:31:05 -78.047340 1.1179 BFGS: 199 16:31:05 -78.072821 1.1396 BFGS: 200 16:31:05 -78.096990 1.1164 BFGS: 201 16:31:05 -78.124060 1.1393 BFGS: 202 16:31:05 -78.148033 1.1158 BFGS: 203 16:31:05 -78.175877 1.1272 BFGS: 204 16:31:05 -78.199542 1.1162 BFGS: 205 16:31:05 -78.227393 1.1021 BFGS: 206 16:31:05 -78.251274 1.1115 BFGS: 207 16:31:05 -78.278147 1.0775 BFGS: 208 16:31:05 -78.302781 1.0945 BFGS: 209 16:31:05 -78.328471 1.0622 BFGS: 210 16:31:05 -78.353533 1.0700 BFGS: 211 16:31:05 -78.378426 1.0468 BFGS: 212 16:31:05 -78.403390 1.0428 BFGS: 213 16:31:05 -78.427638 1.0271 BFGS: 214 16:31:05 -78.452199 1.0127 BFGS: 215 16:31:05 -78.475721 1.0040 BFGS: 216 16:31:05 -78.499689 0.9786 BFGS: 217 16:31:05 -78.522395 0.9772 BFGS: 218 16:31:05 -78.545501 0.9436 BFGS: 219 16:31:05 -78.567494 0.9421 BFGS: 220 16:31:05 -78.589472 0.9110 BFGS: 221 16:31:05 -78.610810 0.9013 BFGS: 222 16:31:05 -78.631679 0.8759 BFGS: 223 16:31:05 -78.652403 0.8592 BFGS: 224 16:31:05 -78.672233 0.8347 BFGS: 225 16:31:05 -78.692606 0.8122 BFGS: 226 16:31:05 -78.711388 0.7858 BFGS: 227 16:31:05 -78.689588 1.9555 BFGS: 228 16:31:05 -78.740188 0.8380 BFGS: 229 16:31:05 -78.763665 0.8289 BFGS: 230 16:31:05 -78.800673 0.8010 BFGS: 231 16:31:05 -78.838828 0.7758 BFGS: 232 16:31:05 -78.880451 0.7889 BFGS: 233 16:31:05 -78.922213 0.9183 BFGS: 234 16:31:05 -78.962884 1.0274 BFGS: 235 16:31:05 -79.000704 1.1019 BFGS: 236 16:31:05 -79.036870 1.1381 BFGS: 237 16:31:05 -79.069801 1.1551 BFGS: 238 16:31:06 -79.103831 1.0918 BFGS: 239 16:31:06 -79.131411 1.0897 BFGS: 240 16:31:06 -79.162487 0.9310 BFGS: 241 16:31:06 -79.186527 0.8291 BFGS: 242 16:31:06 -79.211062 0.6880 BFGS: 243 16:31:06 -79.229735 0.5038 BFGS: 244 16:31:06 -79.245220 0.4407 BFGS: 245 16:31:06 -79.257838 0.3554 BFGS: 246 16:31:06 -79.270514 0.4449 BFGS: 247 16:31:06 -79.281900 0.3015 BFGS: 248 16:31:06 -79.289152 0.2584 BFGS: 249 16:31:06 -79.294216 0.2184 BFGS: 250 16:31:06 -79.296451 0.1636 BFGS: 251 16:31:06 -79.297928 0.1255 BFGS: 252 16:31:06 -79.298562 0.0676 BFGS: 253 16:31:06 -79.298929 0.0461 BFGS: 254 16:31:06 -79.299104 0.0371 BFGS: 255 16:31:06 -79.299185 0.0319 BFGS: 256 16:31:06 -79.299263 0.0260 BFGS: 257 16:31:06 -79.299339 0.0194 BFGS: 258 16:31:06 -79.299398 0.0222 BFGS: 259 16:31:06 -79.299440 0.0242 BFGS: 260 16:31:06 -79.299499 0.0256 BFGS: 261 16:31:06 -79.299609 0.0267 BFGS: 262 16:31:06 -79.299776 0.0403 BFGS: 263 16:31:06 -79.299939 0.0454 BFGS: 264 16:31:06 -79.300029 0.0364 BFGS: 265 16:31:06 -79.300063 0.0238 BFGS: 266 16:31:07 -79.300081 0.0132 BFGS: 267 16:31:07 -79.300092 0.0068 BFGS: 268 16:31:07 -79.300097 0.0064 BFGS: 269 16:31:07 -79.300099 0.0062 BFGS: 270 16:31:07 -79.300102 0.0048 BFGS: 271 16:31:07 -79.300105 0.0029 BFGS: 272 16:31:07 -79.300106 0.0021 BFGS: 273 16:31:07 -79.300107 0.0015 BFGS: 274 16:31:07 -79.300107 0.0014 BFGS: 275 16:31:07 -79.300107 0.0009 BFGS: 276 16:31:07 -79.300107 0.0003 BFGS: 277 16:31:07 -79.300107 0.0001 BFGS: 278 16:31:07 -79.300107 0.0001 BFGS: 279 16:31:07 -79.300107 0.0001 BFGS: 280 16:31:07 -79.300107 0.0001 BFGS: 281 16:31:07 -79.300107 0.0000 BFGS: 282 16:31:07 -79.300107 0.0000 BFGS: 283 16:31:08 -79.300107 0.0000 BFGS: 284 16:31:08 -79.300107 0.0000 BFGS: 285 16:31:08 -79.300107 0.0000 BFGS: 286 16:31:08 -79.300107 0.0001 BFGS: 287 16:31:08 -79.300107 0.0001 BFGS: 288 16:31:08 -79.300107 0.0001 BFGS: 289 16:31:08 -79.300107 0.0001 BFGS: 290 16:31:08 -79.300107 0.0001 BFGS: 291 16:31:08 -79.300107 0.0000 BFGS: 292 16:31:08 -79.300107 0.0000 BFGS: 293 16:31:08 -79.300107 0.0000 BFGS: 294 16:31:08 -79.300107 0.0000 BFGS: 295 16:31:08 -79.300107 0.0000 BFGS: 296 16:31:08 -79.300107 0.0000 Minimization converged after 296 steps. Maximum force component: 2.8919533434645936e-09 eV/Angstrom Maximum stress component: 6.288600744729002e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.01527152e-01 0.00000000e+00 7.56575428e-01] [8.81602937e-01 1.45104713e-32 6.19776037e-01] [8.81602937e-01 5.00000000e-01 1.01792691e-01] [2.01527152e-01 5.00000000e-01 6.45069085e-01] [8.95638821e-01 2.50000000e-01 3.53766422e-01] [8.95638821e-01 7.50000000e-01 3.53766422e-01] [5.64138493e-01 7.50000000e-01 1.95165861e-02] [5.64138493e-01 2.50000000e-01 1.95165861e-02] [7.61593809e-01 0.00000000e+00 8.65460792e-01] [7.31548789e-01 0.00000000e+00 5.11365128e-01] [7.61593809e-01 5.00000000e-01 9.76117064e-01] [7.31548789e-01 5.00000000e-01 3.60257748e-01]] cellpar = Cell([[4.671827878714443, 4.775005899544624e-17, 2.4571115137539485], [5.451656284434372e-17, 5.733802275919143, 4.362704091750624e-17], [3.8311365218416675, 5.697520445417126e-17, 7.6683120242782]]) forces = [[ 7.77806042e-10 7.27550231e-27 1.95121586e-10] [-4.63800401e-10 -1.30862249e-26 -2.89195334e-09] [ 1.24190949e-10 2.51093842e-27 4.59262739e-10] [ 2.09258369e-09 1.38080233e-26 -1.30445543e-09] [-3.22117222e-10 2.81049049e-10 -3.63761174e-10] [-3.22117222e-10 -2.81049049e-10 -3.63761174e-10] [ 1.23915322e-10 -7.94669539e-10 6.89165058e-10] [ 1.23915322e-10 7.94669539e-10 6.89165058e-10] [ 8.71513972e-11 8.37217752e-27 2.41960207e-09] [-5.51093504e-10 -3.98168540e-27 2.33986719e-10] [-6.22762952e-10 -5.43788614e-27 -3.33217898e-11] [-1.04766720e-09 -8.11745464e-27 2.70953371e-10]] stress = [ 2.03038377e-11 -6.28860074e-11 -5.00504690e-11 1.47785299e-26 -1.46584238e-11 -9.09509469e-28] energy per atom = -6.6083422855689475 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_6_2a2b2c_2a2b, while relaxed is A2B_oC24_40_2a2b_2b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.