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 15:56:48 -73.345312 11.224007 BFGS: 1 15:56:48 -74.031279 4.621466 BFGS: 2 15:56:48 -74.806824 4.244360 BFGS: 3 15:56:48 -75.317155 3.551409 BFGS: 4 15:56:48 -75.698219 2.715974 BFGS: 5 15:56:49 -75.990448 1.818438 BFGS: 6 15:56:49 -76.216941 1.693085 BFGS: 7 15:56:49 -76.394256 1.619078 BFGS: 8 15:56:49 -76.517605 1.510711 BFGS: 9 15:56:49 -76.617447 1.377701 BFGS: 10 15:56:49 -76.704180 1.228769 BFGS: 11 15:56:49 -76.781105 1.068560 BFGS: 12 15:56:49 -76.848684 0.901664 BFGS: 13 15:56:49 -76.906675 0.730048 BFGS: 14 15:56:49 -76.954347 0.596642 BFGS: 15 15:56:49 -76.991217 0.497058 BFGS: 16 15:56:49 -77.016969 0.370499 BFGS: 17 15:56:50 -77.031398 0.364553 BFGS: 18 15:56:50 -77.040270 0.266490 BFGS: 19 15:56:50 -77.053807 0.382599 BFGS: 20 15:56:50 -77.064001 0.385010 BFGS: 21 15:56:50 -77.079320 0.294367 BFGS: 22 15:56:51 -77.094898 0.433722 BFGS: 23 15:56:51 -77.107237 0.357323 BFGS: 24 15:56:51 -77.112732 0.271754 BFGS: 25 15:56:51 -77.115063 0.139704 BFGS: 26 15:56:51 -77.116691 0.109079 BFGS: 27 15:56:52 -77.118720 0.097492 BFGS: 28 15:56:52 -77.120662 0.139921 BFGS: 29 15:56:52 -77.122194 0.150287 BFGS: 30 15:56:52 -77.123592 0.114361 BFGS: 31 15:56:53 -77.125072 0.078557 BFGS: 32 15:56:53 -77.126475 0.086654 BFGS: 33 15:56:53 -77.127579 0.088770 BFGS: 34 15:56:53 -77.128450 0.087164 BFGS: 35 15:56:54 -77.129373 0.081580 BFGS: 36 15:56:54 -77.130495 0.073845 BFGS: 37 15:56:54 -77.131846 0.108813 BFGS: 38 15:56:54 -77.133468 0.134147 BFGS: 39 15:56:54 -77.135274 0.111928 BFGS: 40 15:56:55 -77.136884 0.079447 BFGS: 41 15:56:55 -77.137995 0.088184 BFGS: 42 15:56:55 -77.138680 0.074030 BFGS: 43 15:56:55 -77.139218 0.055476 BFGS: 44 15:56:56 -77.139820 0.051401 BFGS: 45 15:56:56 -77.140514 0.100575 BFGS: 46 15:56:56 -77.141264 0.118310 BFGS: 47 15:56:56 -77.141974 0.089760 BFGS: 48 15:56:56 -77.142491 0.039304 BFGS: 49 15:56:56 -77.142778 0.027667 BFGS: 50 15:56:57 -77.142944 0.044645 BFGS: 51 15:56:57 -77.143079 0.043001 BFGS: 52 15:56:57 -77.143216 0.027270 BFGS: 53 15:56:57 -77.143319 0.017672 BFGS: 54 15:56:57 -77.143373 0.020083 BFGS: 55 15:56:57 -77.143410 0.022178 BFGS: 56 15:56:57 -77.143473 0.024939 BFGS: 57 15:56:57 -77.143611 0.029291 BFGS: 58 15:56:58 -77.143897 0.035948 BFGS: 59 15:56:58 -77.144399 0.052945 BFGS: 60 15:56:58 -77.145066 0.065924 BFGS: 61 15:56:58 -77.145707 0.061593 BFGS: 62 15:56:58 -77.146207 0.065622 BFGS: 63 15:56:58 -77.146683 0.071242 BFGS: 64 15:56:58 -77.147304 0.081089 BFGS: 65 15:56:58 -77.148155 0.096159 BFGS: 66 15:56:58 -77.149076 0.130642 BFGS: 67 15:56:58 -77.150083 0.154189 BFGS: 68 15:56:58 -77.151170 0.171581 BFGS: 69 15:56:58 -77.152320 0.185536 BFGS: 70 15:56:58 -77.153518 0.197379 BFGS: 71 15:56:58 -77.154752 0.210014 BFGS: 72 15:56:58 -77.156012 0.226566 BFGS: 73 15:56:59 -77.157292 0.243099 BFGS: 74 15:56:59 -77.158585 0.259804 BFGS: 75 15:56:59 -77.159889 0.276774 BFGS: 76 15:56:59 -77.161203 0.294046 BFGS: 77 15:56:59 -77.162524 0.311628 BFGS: 78 15:56:59 -77.163851 0.329509 BFGS: 79 15:56:59 -77.165184 0.347661 BFGS: 80 15:56:59 -77.166523 0.366033 BFGS: 81 15:56:59 -77.167866 0.384527 BFGS: 82 15:56:59 -77.169214 0.402833 BFGS: 83 15:56:59 -77.170565 0.421840 BFGS: 84 15:56:59 -77.171920 0.441542 BFGS: 85 15:57:00 -77.173283 0.461430 BFGS: 86 15:57:00 -77.174657 0.481462 BFGS: 87 15:57:00 -77.176043 0.501520 BFGS: 88 15:57:00 -77.177440 0.521574 BFGS: 89 15:57:00 -77.178852 0.541546 BFGS: 90 15:57:00 -77.180280 0.561397 BFGS: 91 15:57:01 -77.181727 0.581062 BFGS: 92 15:57:01 -77.183194 0.600498 BFGS: 93 15:57:01 -77.184687 0.619648 BFGS: 94 15:57:01 -77.186209 0.638476 BFGS: 95 15:57:01 -77.187764 0.656934 BFGS: 96 15:57:01 -77.189357 0.674999 BFGS: 97 15:57:01 -77.190993 0.692635 BFGS: 98 15:57:01 -77.192677 0.709843 BFGS: 99 15:57:02 -77.194415 0.726587 BFGS: 100 15:57:02 -77.196211 0.742914 BFGS: 101 15:57:02 -77.198071 0.758756 BFGS: 102 15:57:02 -77.199997 0.774273 BFGS: 103 15:57:02 -77.201998 0.789206 BFGS: 104 15:57:02 -77.204065 0.804189 BFGS: 105 15:57:02 -77.206230 0.817909 BFGS: 106 15:57:02 -77.208425 0.833545 BFGS: 107 15:57:02 -77.210816 0.843655 BFGS: 108 15:57:03 -77.213035 0.864195 BFGS: 109 15:57:03 -77.215615 0.871651 BFGS: 110 15:57:03 -77.218036 0.889280 BFGS: 111 15:57:03 -77.220672 0.900859 BFGS: 112 15:57:03 -77.223287 0.917582 BFGS: 113 15:57:03 -77.226090 0.927880 BFGS: 114 15:57:04 -77.228846 0.945325 BFGS: 115 15:57:04 -77.231760 0.957827 BFGS: 116 15:57:04 -77.234722 0.972771 BFGS: 117 15:57:04 -77.237779 0.986710 BFGS: 118 15:57:04 -77.240912 1.001284 BFGS: 119 15:57:04 -77.244124 1.015600 BFGS: 120 15:57:04 -77.247413 1.030354 BFGS: 121 15:57:04 -77.250777 1.044769 BFGS: 122 15:57:04 -77.254214 1.059852 BFGS: 123 15:57:04 -77.257727 1.074043 BFGS: 124 15:57:04 -77.261308 1.089697 BFGS: 125 15:57:05 -77.264970 1.102868 BFGS: 126 15:57:05 -77.268690 1.120034 BFGS: 127 15:57:05 -77.272511 1.130193 BFGS: 128 15:57:05 -77.276356 1.150713 BFGS: 129 15:57:05 -77.280338 1.157533 BFGS: 130 15:57:05 -77.284328 1.177114 BFGS: 131 15:57:05 -77.288455 1.186500 BFGS: 132 15:57:05 -77.292617 1.201135 BFGS: 133 15:57:05 -77.296900 1.213541 BFGS: 134 15:57:05 -77.301232 1.223034 BFGS: 135 15:57:05 -77.305690 1.239460 BFGS: 136 15:57:06 -77.310179 1.241080 BFGS: 137 15:57:06 -77.314821 1.263556 BFGS: 138 15:57:06 -77.319460 1.259721 BFGS: 139 15:57:06 -77.324276 1.278786 BFGS: 140 15:57:06 -77.329082 1.279519 BFGS: 141 15:57:06 -77.334135 1.288239 BFGS: 142 15:57:06 -77.338994 1.298567 BFGS: 143 15:57:06 -77.344472 1.287491 BFGS: 144 15:57:06 -77.349332 1.308598 BFGS: 145 15:57:06 -77.354753 1.302199 BFGS: 146 15:57:06 -77.360060 1.308901 BFGS: 147 15:57:06 -77.365546 1.309851 BFGS: 148 15:57:06 -77.371178 1.306020 BFGS: 149 15:57:06 -77.376816 1.310791 BFGS: 150 15:57:06 -77.382712 1.301003 BFGS: 151 15:57:06 -77.388616 1.302325 BFGS: 152 15:57:07 -77.394794 1.291215 BFGS: 153 15:57:07 -77.401012 1.288401 BFGS: 154 15:57:07 -77.407547 1.274393 BFGS: 155 15:57:07 -77.414068 1.269251 BFGS: 156 15:57:07 -77.421030 1.250871 BFGS: 157 15:57:07 -77.427849 1.243140 BFGS: 158 15:57:07 -77.435198 1.223357 BFGS: 159 15:57:07 -77.442465 1.208899 BFGS: 160 15:57:07 -77.450179 1.190348 BFGS: 161 15:57:07 -77.458009 1.169371 BFGS: 162 15:57:07 -77.466208 1.150416 BFGS: 163 15:57:07 -77.474641 1.124543 BFGS: 164 15:57:07 -77.483430 1.104135 BFGS: 165 15:57:08 -77.492501 1.074590 BFGS: 166 15:57:08 -77.501983 1.051544 BFGS: 167 15:57:08 -77.511702 1.023296 BFGS: 168 15:57:08 -77.522030 1.033732 BFGS: 169 15:57:08 -77.532297 1.018845 BFGS: 170 15:57:08 -77.543778 1.037769 BFGS: 171 15:57:08 -77.554332 1.014868 BFGS: 172 15:57:08 -77.567192 1.035489 BFGS: 173 15:57:08 -77.578212 1.014760 BFGS: 174 15:57:09 -77.591828 1.013950 BFGS: 175 15:57:09 -77.603946 1.022673 BFGS: 176 15:57:09 -77.618016 0.983573 BFGS: 177 15:57:09 -77.631475 1.031793 BFGS: 178 15:57:09 -77.646022 0.999202 BFGS: 179 15:57:09 -77.660900 1.019747 BFGS: 180 15:57:09 -77.676011 0.994526 BFGS: 181 15:57:09 -77.692226 1.037118 BFGS: 182 15:57:09 -77.708492 1.000279 BFGS: 183 15:57:09 -77.725912 1.057331 BFGS: 184 15:57:09 -77.743481 1.022018 BFGS: 185 15:57:09 -77.762125 1.068098 BFGS: 186 15:57:09 -77.781095 1.045555 BFGS: 187 15:57:09 -77.800906 1.081209 BFGS: 188 15:57:09 -77.821166 1.063483 BFGS: 189 15:57:09 -77.841805 1.097776 BFGS: 190 15:57:09 -77.863095 1.078198 BFGS: 191 15:57:09 -77.884264 1.108469 BFGS: 192 15:57:09 -77.906793 1.097550 BFGS: 193 15:57:10 -77.928781 1.115315 BFGS: 194 15:57:10 -77.952233 1.111379 BFGS: 195 15:57:10 -77.975034 1.124563 BFGS: 196 15:57:10 -77.999104 1.117464 BFGS: 197 15:57:10 -78.023036 1.133490 BFGS: 198 15:57:10 -78.047340 1.117894 BFGS: 199 15:57:10 -78.072821 1.139615 BFGS: 200 15:57:10 -78.096990 1.116428 BFGS: 201 15:57:10 -78.124060 1.139304 BFGS: 202 15:57:10 -78.148033 1.115836 BFGS: 203 15:57:10 -78.175877 1.127215 BFGS: 204 15:57:10 -78.199542 1.116247 BFGS: 205 15:57:11 -78.227393 1.102057 BFGS: 206 15:57:11 -78.251274 1.111531 BFGS: 207 15:57:11 -78.278147 1.077533 BFGS: 208 15:57:11 -78.302781 1.094494 BFGS: 209 15:57:11 -78.328470 1.062215 BFGS: 210 15:57:11 -78.353533 1.069958 BFGS: 211 15:57:11 -78.378426 1.046799 BFGS: 212 15:57:11 -78.403390 1.042803 BFGS: 213 15:57:11 -78.427638 1.027115 BFGS: 214 15:57:11 -78.452199 1.012716 BFGS: 215 15:57:11 -78.475721 1.004028 BFGS: 216 15:57:11 -78.499689 0.978607 BFGS: 217 15:57:11 -78.522395 0.977242 BFGS: 218 15:57:11 -78.545501 0.943565 BFGS: 219 15:57:11 -78.567494 0.942133 BFGS: 220 15:57:11 -78.589472 0.910957 BFGS: 221 15:57:11 -78.610810 0.901295 BFGS: 222 15:57:11 -78.631679 0.875910 BFGS: 223 15:57:11 -78.652403 0.859177 BFGS: 224 15:57:11 -78.672233 0.834709 BFGS: 225 15:57:11 -78.692606 0.812197 BFGS: 226 15:57:12 -78.711388 0.785768 BFGS: 227 15:57:12 -78.689588 1.955488 BFGS: 228 15:57:12 -78.740188 0.838042 BFGS: 229 15:57:12 -78.763667 0.828908 BFGS: 230 15:57:12 -78.800678 0.800999 BFGS: 231 15:57:12 -78.838835 0.775784 BFGS: 232 15:57:12 -78.880461 0.788861 BFGS: 233 15:57:12 -78.922226 0.918195 BFGS: 234 15:57:12 -78.962900 1.027310 BFGS: 235 15:57:12 -79.000721 1.101835 BFGS: 236 15:57:12 -79.036887 1.138005 BFGS: 237 15:57:12 -79.069818 1.155043 BFGS: 238 15:57:12 -79.103847 1.091724 BFGS: 239 15:57:12 -79.131425 1.089624 BFGS: 240 15:57:12 -79.162502 0.930860 BFGS: 241 15:57:13 -79.186536 0.828953 BFGS: 242 15:57:13 -79.211068 0.688011 BFGS: 243 15:57:13 -79.229739 0.503717 BFGS: 244 15:57:13 -79.245224 0.440692 BFGS: 245 15:57:13 -79.257843 0.355378 BFGS: 246 15:57:13 -79.270521 0.444817 BFGS: 247 15:57:13 -79.281904 0.301536 BFGS: 248 15:57:13 -79.289154 0.258484 BFGS: 249 15:57:13 -79.294218 0.218295 BFGS: 250 15:57:14 -79.296452 0.163489 BFGS: 251 15:57:14 -79.297929 0.125414 BFGS: 252 15:57:14 -79.298562 0.067644 BFGS: 253 15:57:14 -79.298930 0.045982 BFGS: 254 15:57:14 -79.299104 0.037136 BFGS: 255 15:57:14 -79.299185 0.031921 BFGS: 256 15:57:14 -79.299263 0.025965 BFGS: 257 15:57:14 -79.299339 0.019364 BFGS: 258 15:57:15 -79.299398 0.022161 BFGS: 259 15:57:15 -79.299440 0.024178 BFGS: 260 15:57:15 -79.299499 0.025578 BFGS: 261 15:57:15 -79.299609 0.026743 BFGS: 262 15:57:15 -79.299776 0.040289 BFGS: 263 15:57:15 -79.299939 0.045438 BFGS: 264 15:57:15 -79.300029 0.036427 BFGS: 265 15:57:15 -79.300063 0.023764 BFGS: 266 15:57:15 -79.300081 0.013207 BFGS: 267 15:57:15 -79.300092 0.006776 BFGS: 268 15:57:16 -79.300097 0.006430 BFGS: 269 15:57:16 -79.300099 0.006161 BFGS: 270 15:57:16 -79.300102 0.004795 BFGS: 271 15:57:16 -79.300105 0.002896 BFGS: 272 15:57:16 -79.300106 0.002124 BFGS: 273 15:57:16 -79.300107 0.001545 BFGS: 274 15:57:16 -79.300107 0.001389 BFGS: 275 15:57:16 -79.300107 0.000923 BFGS: 276 15:57:16 -79.300107 0.000331 BFGS: 277 15:57:17 -79.300107 0.000103 BFGS: 278 15:57:17 -79.300107 0.000070 BFGS: 279 15:57:17 -79.300107 0.000071 BFGS: 280 15:57:17 -79.300107 0.000054 BFGS: 281 15:57:17 -79.300107 0.000027 BFGS: 282 15:57:17 -79.300107 0.000024 BFGS: 283 15:57:17 -79.300107 0.000025 BFGS: 284 15:57:17 -79.300107 0.000030 BFGS: 285 15:57:18 -79.300107 0.000040 BFGS: 286 15:57:18 -79.300107 0.000055 BFGS: 287 15:57:18 -79.300107 0.000076 BFGS: 288 15:57:18 -79.300107 0.000100 BFGS: 289 15:57:18 -79.300107 0.000100 BFGS: 290 15:57:18 -79.300107 0.000059 BFGS: 291 15:57:18 -79.300107 0.000015 BFGS: 292 15:57:18 -79.300107 0.000001 BFGS: 293 15:57:19 -79.300107 0.000001 BFGS: 294 15:57:19 -79.300107 0.000000 BFGS: 295 15:57:19 -79.300107 0.000000 BFGS: 296 15:57:19 -79.300107 0.000000 Minimization converged after 296 steps. Maximum force component: 5.380249759601162e-09 eV/Angstrom Maximum stress component: 6.277962896618123e-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 2.74086681e-32 7.56575428e-01] [8.81602937e-01 1.77350205e-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 1.95165860e-02] [5.64138493e-01 2.50000000e-01 1.95165860e-02] [7.61593809e-01 2.90209427e-32 8.65460792e-01] [7.31548789e-01 1.61227459e-33 5.11365128e-01] [7.61593809e-01 5.00000000e-01 9.76117064e-01] [7.31548789e-01 5.00000000e-01 3.60257748e-01]] cellpar = Cell([[4.67182800017346, -7.510793138695729e-17, 2.457111283181309], [-8.28285296144381e-17, 5.733802275934343, -6.06067367231121e-17], [3.831136900177174, -9.396847987269867e-17, 7.6683118352458965]]) forces = [[ 2.08235773e-09 -2.63026169e-26 -1.57658331e-10] [-1.71889358e-09 5.32690406e-26 -5.38024976e-09] [ 1.49636373e-10 -6.89411133e-27 8.62448335e-10] [ 3.10344402e-09 -2.90013093e-26 -2.01583183e-09] [-6.06492440e-10 5.85830946e-10 -4.14852486e-10] [-6.06492440e-10 -5.85830946e-10 -4.14852486e-10] [ 2.99185787e-10 -9.07371997e-10 1.11753168e-09] [ 2.99185787e-10 9.07371997e-10 1.11753168e-09] [ 9.20641563e-10 -3.28543866e-26 3.63660196e-09] [-1.08786524e-09 5.03612779e-27 1.60236557e-09] [-1.03110631e-09 1.34495032e-26 3.78141962e-12] [-1.80360368e-09 2.33163762e-26 4.31782943e-11]] stress = [ 6.27796290e-11 -5.99374357e-11 -5.50900686e-11 -5.33790018e-27 -1.97218821e-11 5.21155881e-27] energy per atom = -6.608342285568959 =============================================== 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.