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 13:58:00 -73.345312 11.224007 BFGS: 1 13:58:00 -74.031279 4.621466 BFGS: 2 13:58:00 -74.806824 4.244360 BFGS: 3 13:58:00 -75.317155 3.551409 BFGS: 4 13:58:00 -75.698219 2.715974 BFGS: 5 13:58:00 -75.990448 1.818438 BFGS: 6 13:58:00 -76.216941 1.693085 BFGS: 7 13:58:00 -76.394256 1.619078 BFGS: 8 13:58:00 -76.517605 1.510711 BFGS: 9 13:58:00 -76.617447 1.377701 BFGS: 10 13:58:00 -76.704180 1.228769 BFGS: 11 13:58:00 -76.781105 1.068560 BFGS: 12 13:58:00 -76.848684 0.901664 BFGS: 13 13:58:00 -76.906675 0.730048 BFGS: 14 13:58:00 -76.954347 0.596642 BFGS: 15 13:58:00 -76.991217 0.497058 BFGS: 16 13:58:00 -77.016969 0.370499 BFGS: 17 13:58:00 -77.031398 0.364553 BFGS: 18 13:58:00 -77.040270 0.266490 BFGS: 19 13:58:00 -77.053807 0.382599 BFGS: 20 13:58:00 -77.064001 0.385010 BFGS: 21 13:58:00 -77.079320 0.294367 BFGS: 22 13:58:00 -77.094898 0.433722 BFGS: 23 13:58:00 -77.107237 0.357323 BFGS: 24 13:58:00 -77.112732 0.271754 BFGS: 25 13:58:00 -77.115063 0.139704 BFGS: 26 13:58:00 -77.116691 0.109079 BFGS: 27 13:58:00 -77.118720 0.097492 BFGS: 28 13:58:00 -77.120662 0.139921 BFGS: 29 13:58:00 -77.122194 0.150287 BFGS: 30 13:58:01 -77.123592 0.114361 BFGS: 31 13:58:01 -77.125072 0.078557 BFGS: 32 13:58:01 -77.126475 0.086654 BFGS: 33 13:58:01 -77.127579 0.088770 BFGS: 34 13:58:01 -77.128450 0.087164 BFGS: 35 13:58:01 -77.129373 0.081580 BFGS: 36 13:58:01 -77.130495 0.073845 BFGS: 37 13:58:01 -77.131846 0.108813 BFGS: 38 13:58:01 -77.133468 0.134147 BFGS: 39 13:58:01 -77.135274 0.111928 BFGS: 40 13:58:01 -77.136884 0.079447 BFGS: 41 13:58:01 -77.137995 0.088184 BFGS: 42 13:58:01 -77.138680 0.074030 BFGS: 43 13:58:01 -77.139218 0.055476 BFGS: 44 13:58:01 -77.139820 0.051401 BFGS: 45 13:58:01 -77.140514 0.100575 BFGS: 46 13:58:01 -77.141264 0.118310 BFGS: 47 13:58:01 -77.141974 0.089760 BFGS: 48 13:58:01 -77.142491 0.039304 BFGS: 49 13:58:01 -77.142778 0.027667 BFGS: 50 13:58:01 -77.142944 0.044645 BFGS: 51 13:58:01 -77.143079 0.043001 BFGS: 52 13:58:01 -77.143216 0.027270 BFGS: 53 13:58:01 -77.143319 0.017672 BFGS: 54 13:58:01 -77.143373 0.020083 BFGS: 55 13:58:01 -77.143410 0.022178 BFGS: 56 13:58:01 -77.143473 0.024939 BFGS: 57 13:58:01 -77.143611 0.029291 BFGS: 58 13:58:01 -77.143897 0.035948 BFGS: 59 13:58:01 -77.144399 0.052945 BFGS: 60 13:58:01 -77.145066 0.065924 BFGS: 61 13:58:01 -77.145707 0.061593 BFGS: 62 13:58:01 -77.146207 0.065622 BFGS: 63 13:58:01 -77.146683 0.071242 BFGS: 64 13:58:01 -77.147304 0.081089 BFGS: 65 13:58:01 -77.148155 0.096159 BFGS: 66 13:58:01 -77.149076 0.130642 BFGS: 67 13:58:01 -77.150083 0.154189 BFGS: 68 13:58:01 -77.151170 0.171581 BFGS: 69 13:58:01 -77.152320 0.185536 BFGS: 70 13:58:01 -77.153518 0.197379 BFGS: 71 13:58:01 -77.154752 0.210014 BFGS: 72 13:58:01 -77.156012 0.226566 BFGS: 73 13:58:01 -77.157292 0.243099 BFGS: 74 13:58:01 -77.158585 0.259804 BFGS: 75 13:58:01 -77.159889 0.276774 BFGS: 76 13:58:01 -77.161203 0.294046 BFGS: 77 13:58:01 -77.162524 0.311628 BFGS: 78 13:58:01 -77.163851 0.329509 BFGS: 79 13:58:01 -77.165184 0.347661 BFGS: 80 13:58:01 -77.166523 0.366033 BFGS: 81 13:58:01 -77.167866 0.384527 BFGS: 82 13:58:01 -77.169214 0.402833 BFGS: 83 13:58:01 -77.170565 0.421840 BFGS: 84 13:58:01 -77.171920 0.441542 BFGS: 85 13:58:01 -77.173283 0.461430 BFGS: 86 13:58:01 -77.174657 0.481462 BFGS: 87 13:58:01 -77.176043 0.501520 BFGS: 88 13:58:01 -77.177440 0.521574 BFGS: 89 13:58:01 -77.178852 0.541546 BFGS: 90 13:58:01 -77.180280 0.561397 BFGS: 91 13:58:01 -77.181727 0.581062 BFGS: 92 13:58:01 -77.183194 0.600498 BFGS: 93 13:58:01 -77.184687 0.619648 BFGS: 94 13:58:01 -77.186209 0.638476 BFGS: 95 13:58:01 -77.187764 0.656934 BFGS: 96 13:58:01 -77.189357 0.674999 BFGS: 97 13:58:01 -77.190993 0.692635 BFGS: 98 13:58:01 -77.192677 0.709843 BFGS: 99 13:58:01 -77.194415 0.726587 BFGS: 100 13:58:01 -77.196211 0.742914 BFGS: 101 13:58:01 -77.198071 0.758756 BFGS: 102 13:58:01 -77.199997 0.774273 BFGS: 103 13:58:01 -77.201998 0.789206 BFGS: 104 13:58:01 -77.204065 0.804189 BFGS: 105 13:58:01 -77.206230 0.817909 BFGS: 106 13:58:01 -77.208425 0.833545 BFGS: 107 13:58:01 -77.210816 0.843655 BFGS: 108 13:58:01 -77.213035 0.864195 BFGS: 109 13:58:01 -77.215615 0.871651 BFGS: 110 13:58:01 -77.218036 0.889280 BFGS: 111 13:58:01 -77.220672 0.900859 BFGS: 112 13:58:01 -77.223287 0.917582 BFGS: 113 13:58:01 -77.226090 0.927880 BFGS: 114 13:58:02 -77.228846 0.945325 BFGS: 115 13:58:02 -77.231760 0.957827 BFGS: 116 13:58:02 -77.234722 0.972771 BFGS: 117 13:58:02 -77.237779 0.986710 BFGS: 118 13:58:02 -77.240912 1.001284 BFGS: 119 13:58:02 -77.244124 1.015600 BFGS: 120 13:58:02 -77.247413 1.030354 BFGS: 121 13:58:02 -77.250777 1.044769 BFGS: 122 13:58:02 -77.254214 1.059852 BFGS: 123 13:58:02 -77.257727 1.074043 BFGS: 124 13:58:02 -77.261308 1.089697 BFGS: 125 13:58:02 -77.264970 1.102868 BFGS: 126 13:58:02 -77.268690 1.120034 BFGS: 127 13:58:02 -77.272511 1.130193 BFGS: 128 13:58:02 -77.276356 1.150713 BFGS: 129 13:58:02 -77.280338 1.157533 BFGS: 130 13:58:02 -77.284328 1.177114 BFGS: 131 13:58:02 -77.288455 1.186500 BFGS: 132 13:58:02 -77.292617 1.201135 BFGS: 133 13:58:02 -77.296900 1.213541 BFGS: 134 13:58:02 -77.301232 1.223034 BFGS: 135 13:58:02 -77.305690 1.239460 BFGS: 136 13:58:02 -77.310179 1.241080 BFGS: 137 13:58:02 -77.314821 1.263556 BFGS: 138 13:58:02 -77.319460 1.259721 BFGS: 139 13:58:02 -77.324276 1.278786 BFGS: 140 13:58:02 -77.329082 1.279519 BFGS: 141 13:58:02 -77.334135 1.288239 BFGS: 142 13:58:02 -77.338994 1.298567 BFGS: 143 13:58:02 -77.344472 1.287491 BFGS: 144 13:58:02 -77.349332 1.308598 BFGS: 145 13:58:02 -77.354753 1.302199 BFGS: 146 13:58:02 -77.360060 1.308901 BFGS: 147 13:58:02 -77.365546 1.309851 BFGS: 148 13:58:02 -77.371178 1.306020 BFGS: 149 13:58:02 -77.376816 1.310791 BFGS: 150 13:58:02 -77.382712 1.301003 BFGS: 151 13:58:02 -77.388616 1.302325 BFGS: 152 13:58:02 -77.394794 1.291215 BFGS: 153 13:58:02 -77.401012 1.288401 BFGS: 154 13:58:02 -77.407547 1.274393 BFGS: 155 13:58:02 -77.414068 1.269251 BFGS: 156 13:58:02 -77.421030 1.250871 BFGS: 157 13:58:02 -77.427849 1.243140 BFGS: 158 13:58:02 -77.435198 1.223357 BFGS: 159 13:58:02 -77.442465 1.208899 BFGS: 160 13:58:02 -77.450179 1.190348 BFGS: 161 13:58:02 -77.458009 1.169371 BFGS: 162 13:58:02 -77.466208 1.150416 BFGS: 163 13:58:02 -77.474641 1.124543 BFGS: 164 13:58:02 -77.483430 1.104135 BFGS: 165 13:58:02 -77.492501 1.074590 BFGS: 166 13:58:02 -77.501983 1.051544 BFGS: 167 13:58:02 -77.511702 1.023296 BFGS: 168 13:58:02 -77.522030 1.033731 BFGS: 169 13:58:02 -77.532297 1.018845 BFGS: 170 13:58:02 -77.543778 1.037767 BFGS: 171 13:58:02 -77.554332 1.014868 BFGS: 172 13:58:02 -77.567192 1.035486 BFGS: 173 13:58:02 -77.578212 1.014762 BFGS: 174 13:58:02 -77.591829 1.013946 BFGS: 175 13:58:02 -77.603946 1.022675 BFGS: 176 13:58:02 -77.618016 0.983567 BFGS: 177 13:58:02 -77.631475 1.031797 BFGS: 178 13:58:02 -77.646021 0.999202 BFGS: 179 13:58:02 -77.660900 1.019745 BFGS: 180 13:58:02 -77.676011 0.994526 BFGS: 181 13:58:02 -77.692226 1.037118 BFGS: 182 13:58:02 -77.708492 1.000281 BFGS: 183 13:58:02 -77.725912 1.057330 BFGS: 184 13:58:02 -77.743481 1.022019 BFGS: 185 13:58:02 -77.762125 1.068098 BFGS: 186 13:58:02 -77.781095 1.045555 BFGS: 187 13:58:02 -77.800906 1.081210 BFGS: 188 13:58:02 -77.821166 1.063482 BFGS: 189 13:58:02 -77.841805 1.097777 BFGS: 190 13:58:02 -77.863095 1.078198 BFGS: 191 13:58:02 -77.884264 1.108470 BFGS: 192 13:58:02 -77.906793 1.097550 BFGS: 193 13:58:02 -77.928781 1.115316 BFGS: 194 13:58:02 -77.952233 1.111379 BFGS: 195 13:58:02 -77.975034 1.124563 BFGS: 196 13:58:02 -77.999103 1.117463 BFGS: 197 13:58:02 -78.023036 1.133491 BFGS: 198 13:58:02 -78.047340 1.117894 BFGS: 199 13:58:02 -78.072821 1.139616 BFGS: 200 13:58:02 -78.096990 1.116428 BFGS: 201 13:58:02 -78.124060 1.139304 BFGS: 202 13:58:02 -78.148033 1.115837 BFGS: 203 13:58:02 -78.175877 1.127214 BFGS: 204 13:58:03 -78.199542 1.116247 BFGS: 205 13:58:03 -78.227393 1.102056 BFGS: 206 13:58:03 -78.251274 1.111531 BFGS: 207 13:58:03 -78.278147 1.077533 BFGS: 208 13:58:03 -78.302781 1.094494 BFGS: 209 13:58:03 -78.328471 1.062215 BFGS: 210 13:58:03 -78.353533 1.069958 BFGS: 211 13:58:03 -78.378426 1.046799 BFGS: 212 13:58:03 -78.403390 1.042804 BFGS: 213 13:58:03 -78.427638 1.027114 BFGS: 214 13:58:03 -78.452199 1.012716 BFGS: 215 13:58:03 -78.475721 1.004028 BFGS: 216 13:58:03 -78.499689 0.978607 BFGS: 217 13:58:03 -78.522395 0.977242 BFGS: 218 13:58:03 -78.545501 0.943564 BFGS: 219 13:58:03 -78.567494 0.942133 BFGS: 220 13:58:03 -78.589472 0.910956 BFGS: 221 13:58:03 -78.610810 0.901296 BFGS: 222 13:58:03 -78.631679 0.875910 BFGS: 223 13:58:03 -78.652403 0.859178 BFGS: 224 13:58:03 -78.672233 0.834708 BFGS: 225 13:58:03 -78.692606 0.812198 BFGS: 226 13:58:03 -78.711388 0.785767 BFGS: 227 13:58:03 -78.689588 1.955471 BFGS: 228 13:58:03 -78.740188 0.838040 BFGS: 229 13:58:03 -78.763665 0.828915 BFGS: 230 13:58:03 -78.800673 0.801002 BFGS: 231 13:58:03 -78.838828 0.775797 BFGS: 232 13:58:03 -78.880451 0.788940 BFGS: 233 13:58:03 -78.922213 0.918282 BFGS: 234 13:58:03 -78.962884 1.027414 BFGS: 235 13:58:03 -79.000704 1.101935 BFGS: 236 13:58:03 -79.036870 1.138113 BFGS: 237 13:58:03 -79.069801 1.155142 BFGS: 238 13:58:03 -79.103831 1.091838 BFGS: 239 13:58:03 -79.131411 1.089692 BFGS: 240 13:58:03 -79.162487 0.931005 BFGS: 241 13:58:03 -79.186527 0.829067 BFGS: 242 13:58:03 -79.211062 0.688018 BFGS: 243 13:58:03 -79.229735 0.503789 BFGS: 244 13:58:03 -79.245220 0.440732 BFGS: 245 13:58:03 -79.257838 0.355388 BFGS: 246 13:58:03 -79.270514 0.444856 BFGS: 247 13:58:03 -79.281900 0.301495 BFGS: 248 13:58:03 -79.289152 0.258447 BFGS: 249 13:58:03 -79.294216 0.218351 BFGS: 250 13:58:03 -79.296451 0.163641 BFGS: 251 13:58:03 -79.297928 0.125524 BFGS: 252 13:58:03 -79.298562 0.067552 BFGS: 253 13:58:03 -79.298929 0.046098 BFGS: 254 13:58:03 -79.299104 0.037102 BFGS: 255 13:58:03 -79.299185 0.031916 BFGS: 256 13:58:03 -79.299263 0.025995 BFGS: 257 13:58:03 -79.299339 0.019357 BFGS: 258 13:58:03 -79.299398 0.022158 BFGS: 259 13:58:03 -79.299440 0.024177 BFGS: 260 13:58:03 -79.299499 0.025570 BFGS: 261 13:58:03 -79.299609 0.026725 BFGS: 262 13:58:03 -79.299776 0.040269 BFGS: 263 13:58:03 -79.299939 0.045431 BFGS: 264 13:58:03 -79.300029 0.036433 BFGS: 265 13:58:03 -79.300063 0.023774 BFGS: 266 13:58:03 -79.300081 0.013217 BFGS: 267 13:58:03 -79.300092 0.006781 BFGS: 268 13:58:03 -79.300097 0.006431 BFGS: 269 13:58:03 -79.300099 0.006164 BFGS: 270 13:58:03 -79.300102 0.004802 BFGS: 271 13:58:03 -79.300105 0.002903 BFGS: 272 13:58:03 -79.300106 0.002125 BFGS: 273 13:58:03 -79.300107 0.001545 BFGS: 274 13:58:03 -79.300107 0.001389 BFGS: 275 13:58:03 -79.300107 0.000925 BFGS: 276 13:58:03 -79.300107 0.000332 BFGS: 277 13:58:03 -79.300107 0.000102 BFGS: 278 13:58:03 -79.300107 0.000071 BFGS: 279 13:58:03 -79.300107 0.000070 BFGS: 280 13:58:03 -79.300107 0.000054 BFGS: 281 13:58:03 -79.300107 0.000030 BFGS: 282 13:58:03 -79.300107 0.000027 BFGS: 283 13:58:03 -79.300107 0.000027 BFGS: 284 13:58:03 -79.300107 0.000034 BFGS: 285 13:58:03 -79.300107 0.000045 BFGS: 286 13:58:03 -79.300107 0.000062 BFGS: 287 13:58:03 -79.300107 0.000086 BFGS: 288 13:58:03 -79.300107 0.000114 BFGS: 289 13:58:03 -79.300107 0.000112 BFGS: 290 13:58:03 -79.300107 0.000063 BFGS: 291 13:58:03 -79.300107 0.000015 BFGS: 292 13:58:03 -79.300107 0.000001 BFGS: 293 13:58:03 -79.300107 0.000001 BFGS: 294 13:58:03 -79.300107 0.000000 BFGS: 295 13:58:03 -79.300107 0.000000 BFGS: 296 13:58:03 -79.300107 0.000000 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.