element(s): ['Si'] AFLOW prototype label: A_tI8_139_h Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6881', '0.57703982', '0.8213634'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.8213634 0.8213634 0. ]] spacegroup = 139 cell = [[6.6881, 0, 0], [0, 6.6881, 0], [0, 0, 3.8593]] ========================================= Step Time Energy fmax BFGS: 0 09:49:04 -35.413690 0.820361 BFGS: 1 09:49:04 -35.441562 0.932845 BFGS: 2 09:49:04 -35.496468 0.901803 BFGS: 3 09:49:04 -35.547826 0.855339 BFGS: 4 09:49:04 -35.600371 0.812569 BFGS: 5 09:49:04 -35.657285 0.784124 BFGS: 6 09:49:04 -35.720955 0.905741 BFGS: 7 09:49:04 -35.792751 1.054880 BFGS: 8 09:49:04 -35.867996 1.236002 BFGS: 9 09:49:04 -35.948227 1.438876 BFGS: 10 09:49:04 -36.033905 1.658002 BFGS: 11 09:49:04 -36.125151 1.889297 BFGS: 12 09:49:04 -36.221856 2.129280 BFGS: 13 09:49:04 -36.323711 2.374754 BFGS: 14 09:49:04 -36.430266 2.622657 BFGS: 15 09:49:04 -36.541154 2.870054 BFGS: 16 09:49:04 -36.655341 3.113840 BFGS: 17 09:49:04 -36.771999 3.351026 BFGS: 18 09:49:04 -36.890541 3.578915 BFGS: 19 09:49:04 -37.010695 3.795177 BFGS: 20 09:49:04 -37.132399 3.997816 BFGS: 21 09:49:04 -37.255453 4.184997 BFGS: 22 09:49:04 -37.379239 4.354871 BFGS: 23 09:49:04 -37.502761 4.505585 BFGS: 24 09:49:04 -37.624859 4.646229 BFGS: 25 09:49:04 -37.744465 4.824229 BFGS: 26 09:49:04 -37.861165 4.988398 BFGS: 27 09:49:04 -37.976455 5.138314 BFGS: 28 09:49:04 -38.094002 5.275332 BFGS: 29 09:49:04 -38.215988 5.401765 BFGS: 30 09:49:04 -38.342151 5.519191 BFGS: 31 09:49:04 -38.471135 5.628006 BFGS: 32 09:49:04 -38.601422 5.727691 BFGS: 33 09:49:04 -38.731772 5.817236 BFGS: 34 09:49:04 -38.861310 5.895445 BFGS: 35 09:49:04 -38.989381 5.961048 BFGS: 36 09:49:04 -39.112026 5.766746 BFGS: 37 09:49:04 -39.194199 5.526072 BFGS: 38 09:49:04 -39.315491 5.456081 BFGS: 39 09:49:04 -39.458741 5.764598 BFGS: 40 09:49:04 -39.593610 6.198605 BFGS: 41 09:49:04 -39.726968 6.365472 BFGS: 42 09:49:04 -39.857150 6.468629 BFGS: 43 09:49:04 -39.982182 6.580318 BFGS: 44 09:49:04 -40.104472 6.704513 BFGS: 45 09:49:04 -40.230863 6.851165 BFGS: 46 09:49:04 -40.337815 7.473980 BFGS: 47 09:49:04 -40.423149 7.303938 BFGS: 48 09:49:04 -40.500558 7.183868 BFGS: 49 09:49:04 -40.573633 7.187589 BFGS: 50 09:49:04 -40.646975 7.391401 BFGS: 51 09:49:04 -40.717441 7.381231 BFGS: 52 09:49:04 -40.795671 7.157065 BFGS: 53 09:49:04 -40.880732 7.421056 BFGS: 54 09:49:04 -41.165694 7.536023 BFGS: 55 09:49:04 -41.991787 7.638007 BFGS: 56 09:49:04 -43.090591 7.434443 BFGS: 57 09:49:04 -44.294393 7.796578 BFGS: 58 09:49:04 -45.541972 8.088241 BFGS: 59 09:49:04 -46.802690 8.368298 BFGS: 60 09:49:04 -48.048712 8.642985 BFGS: 61 09:49:04 -49.256392 8.919931 BFGS: 62 09:49:04 -50.403952 9.207069 BFGS: 63 09:49:04 -51.481618 9.503866 BFGS: 64 09:49:04 -52.520771 9.797722 BFGS: 65 09:49:04 -53.554910 10.075323 BFGS: 66 09:49:04 -54.599581 10.331663 BFGS: 67 09:49:04 -55.673119 10.579745 BFGS: 68 09:49:04 -56.791939 10.846412 BFGS: 69 09:49:04 -57.962090 11.155488 BFGS: 70 09:49:04 -59.180838 11.518051 BFGS: 71 09:49:04 -60.446125 11.937496 BFGS: 72 09:49:04 -61.760588 12.414990 BFGS: 73 09:49:04 -63.130553 12.950354 BFGS: 74 09:49:04 -64.564557 13.541723 BFGS: 75 09:49:04 -66.072427 14.185608 BFGS: 76 09:49:04 -67.664689 14.877309 BFGS: 77 09:49:04 -69.352104 15.611450 BFGS: 78 09:49:04 -71.145302 16.382532 BFGS: 79 09:49:04 -73.054500 17.185379 BFGS: 80 09:49:04 -75.089217 18.013555 BFGS: 81 09:49:04 -77.257135 18.853783 BFGS: 82 09:49:04 -79.562812 19.689493 BFGS: 83 09:49:04 -82.007668 20.502451 BFGS: 84 09:49:04 -84.589411 21.272193 BFGS: 85 09:49:04 -87.301272 21.975245 BFGS: 86 09:49:04 -90.131004 22.584320 BFGS: 87 09:49:04 -93.059565 23.067558 BFGS: 88 09:49:04 -96.059286 23.387869 BFGS: 89 09:49:04 -99.091237 23.502648 BFGS: 90 09:49:04 -102.101150 23.364422 BFGS: 91 09:49:04 -105.027842 22.929274 BFGS: 92 09:49:04 -107.826074 22.165873 BFGS: 93 09:49:04 -110.445163 21.044415 BFGS: 94 09:49:04 -112.835961 19.542151 BFGS: 95 09:49:04 -114.948886 17.647335 BFGS: 96 09:49:04 -116.735268 15.369148 BFGS: 97 09:49:04 -118.152159 12.756836 BFGS: 98 09:49:04 -119.173270 9.936836 BFGS: 99 09:49:04 -119.810587 8.663549 BFGS: 100 09:49:04 -120.150668 8.803819 BFGS: 101 09:49:04 -120.360807 8.751120 BFGS: 102 09:49:04 -120.503423 8.690901 BFGS: 103 09:49:04 -120.633867 8.629828 BFGS: 104 09:49:04 -120.763217 8.567181 BFGS: 105 09:49:04 -120.894603 8.502789 BFGS: 106 09:49:04 -121.028619 8.436668 BFGS: 107 09:49:04 -121.164884 8.756209 BFGS: 108 09:49:04 -121.303101 9.221932 BFGS: 109 09:49:04 -121.442926 9.719243 BFGS: 110 09:49:04 -121.583975 10.249104 BFGS: 111 09:49:04 -121.725819 10.812454 BFGS: 112 09:49:04 -121.867990 11.410277 BFGS: 113 09:49:04 -122.009981 12.043646 BFGS: 114 09:49:04 -122.151252 12.713607 BFGS: 115 09:49:04 -122.291228 13.421335 BFGS: 116 09:49:04 -122.429316 14.168057 BFGS: 117 09:49:04 -122.564901 14.955020 BFGS: 118 09:49:04 -122.697366 15.783601 BFGS: 119 09:49:04 -122.826103 16.655259 BFGS: 120 09:49:04 -122.950530 17.571509 BFGS: 121 09:49:04 -123.070110 18.533964 BFGS: 122 09:49:04 -123.184384 19.544360 BFGS: 123 09:49:04 -123.292997 20.604530 BFGS: 124 09:49:04 -123.395740 21.716402 BFGS: 125 09:49:04 -123.492590 22.881990 BFGS: 126 09:49:05 -123.583763 24.103377 BFGS: 127 09:49:05 -123.669766 25.382698 BFGS: 128 09:49:05 -123.751456 26.722085 BFGS: 129 09:49:05 -123.830105 28.123629 BFGS: 130 09:49:05 -123.907444 29.589368 BFGS: 131 09:49:05 -123.985666 31.121360 BFGS: 132 09:49:05 -124.067350 32.721888 BFGS: 133 09:49:05 -124.155251 34.393793 BFGS: 134 09:49:05 -124.251985 36.140848 BFGS: 135 09:49:05 -124.359673 37.968002 BFGS: 136 09:49:05 -124.479659 39.881361 BFGS: 137 09:49:05 -124.612374 41.887834 BFGS: 138 09:49:05 -124.757352 43.994475 BFGS: 139 09:49:05 -124.913359 46.207543 BFGS: 140 09:49:05 -125.078639 48.531288 BFGS: 141 09:49:05 -125.251308 50.966405 BFGS: 142 09:49:05 -125.429827 53.508116 BFGS: 143 09:49:05 -125.613291 56.143935 BFGS: 144 09:49:05 -125.801537 58.850808 BFGS: 145 09:49:05 -125.995634 61.590879 BFGS: 146 09:49:05 -126.199525 65.243366 BFGS: 147 09:49:05 -126.424115 69.382178 BFGS: 148 09:49:05 -126.697980 73.842667 BFGS: 149 09:49:05 -127.094784 78.616031 BFGS: 150 09:49:05 -127.785435 83.597709 BFGS: 151 09:49:05 -129.119186 88.516026 BFGS: 152 09:49:05 -131.821586 92.733070 BFGS: 153 09:49:05 -137.982399 94.110973 BFGS: 154 09:49:05 -155.038604 74.860676 BFGS: 155 09:49:05 -161.971127 54.978389 BFGS: 156 09:49:05 -167.129419 38.060330 BFGS: 157 09:49:05 -170.600271 23.326578 BFGS: 158 09:49:05 -172.648953 10.679807 BFGS: 159 09:49:05 -173.470558 3.046760 BFGS: 160 09:49:05 -173.641295 3.137540 BFGS: 161 09:49:05 -173.796495 3.164980 BFGS: 162 09:49:05 -168.867978 37.209790 BFGS: 163 09:49:05 -173.474435 9.065522 BFGS: 164 09:49:05 -173.933052 8.730796 BFGS: 165 09:49:05 -174.159115 8.112127 BFGS: 166 09:49:05 -174.324403 8.057824 BFGS: 167 09:49:05 -174.717991 2.951984 BFGS: 168 09:49:05 -174.890557 3.117301 BFGS: 169 09:49:05 -175.039922 3.151279 BFGS: 170 09:49:05 -175.161683 3.067160 BFGS: 171 09:49:05 -175.319781 3.234125 BFGS: 172 09:49:05 -175.455395 3.260636 BFGS: 173 09:49:05 -175.579934 3.203405 BFGS: 174 09:49:05 -175.710325 4.313487 BFGS: 175 09:49:05 -175.832440 4.910508 BFGS: 176 09:49:05 -175.548877 9.456252 BFGS: 177 09:49:05 -176.063700 6.092924 BFGS: 178 09:49:05 -176.179247 6.521188 BFGS: 179 09:49:05 -176.290348 6.544021 BFGS: 180 09:49:05 -176.395237 7.513094 BFGS: 181 09:49:05 -176.493500 8.163989 BFGS: 182 09:49:05 -176.595907 8.542018 BFGS: 183 09:49:05 -176.692793 8.635013 BFGS: 184 09:49:05 -176.782712 9.583780 BFGS: 185 09:49:05 -176.869529 10.172409 BFGS: 186 09:49:05 -176.957748 10.162037 BFGS: 187 09:49:05 -177.039185 11.128831 BFGS: 188 09:49:05 -177.117206 11.695202 BFGS: 189 09:49:05 -177.193420 11.504285 BFGS: 190 09:49:05 -177.269758 12.637040 BFGS: 191 09:49:05 -177.340775 13.143037 BFGS: 192 09:49:05 -176.930014 13.642754 BFGS: 193 09:49:05 -177.475488 14.158161 BFGS: 194 09:49:05 -177.543136 14.508507 BFGS: 195 09:49:05 -177.608009 14.495981 BFGS: 196 09:49:05 -177.668298 15.353314 BFGS: 197 09:49:05 -177.725941 15.927951 BFGS: 198 09:49:05 -178.040210 14.169489 BFGS: 199 09:49:05 -178.417119 11.893298 BFGS: 200 09:49:05 -178.638819 8.154079 BFGS: 201 09:49:05 -178.766353 8.502009 BFGS: 202 09:49:05 -178.889830 9.480597 BFGS: 203 09:49:05 -179.006570 8.598290 BFGS: 204 09:49:05 -179.122197 8.470238 BFGS: 205 09:49:05 -179.250936 9.473912 BFGS: 206 09:49:05 -179.367520 8.798468 BFGS: 207 09:49:05 -179.481852 8.524112 BFGS: 208 09:49:05 -179.635687 8.590121 BFGS: 209 09:49:05 -179.781401 10.238781 BFGS: 210 09:49:05 -179.936676 8.832248 BFGS: 211 09:49:05 -180.068294 8.662765 BFGS: 212 09:49:05 -179.035852 20.174134 BFGS: 213 09:49:05 -180.331752 8.186571 BFGS: 214 09:49:05 -180.470573 8.094684 BFGS: 215 09:49:05 -180.609643 8.403285 BFGS: 216 09:49:05 -180.745252 7.672403 BFGS: 217 09:49:05 -180.878695 7.161040 BFGS: 218 09:49:05 -181.030884 8.602511 BFGS: 219 09:49:05 -181.376831 3.034542 BFGS: 220 09:49:05 -181.496640 3.078720 BFGS: 221 09:49:05 -181.560496 3.209641 BFGS: 222 09:49:05 -181.723593 3.160303 BFGS: 223 09:49:05 -181.829404 3.201611 BFGS: 224 09:49:05 -181.930283 3.231782 BFGS: 225 09:49:05 -182.028084 3.282776 BFGS: 226 09:49:05 -182.121420 3.322481 BFGS: 227 09:49:05 -182.234820 3.297059 BFGS: 228 09:49:05 -182.333121 3.242728 BFGS: 229 09:49:05 -182.453272 3.248663 BFGS: 230 09:49:05 -182.556968 3.241205 BFGS: 231 09:49:05 -182.627574 4.023388 BFGS: 232 09:49:05 -182.757273 3.263649 BFGS: 233 09:49:05 -182.860368 3.248424 BFGS: 234 09:49:05 -182.955991 3.114198 BFGS: 235 09:49:05 -183.058512 3.262839 BFGS: 236 09:49:05 -183.158144 3.259661 BFGS: 237 09:49:05 -183.101086 8.287376 BFGS: 238 09:49:05 -183.351685 3.282187 BFGS: 239 09:49:05 -183.452895 3.258581 BFGS: 240 09:49:05 -183.551127 3.168141 BFGS: 241 09:49:05 -183.645987 3.265861 BFGS: 242 09:49:05 -183.740873 3.275420 BFGS: 243 09:49:05 -183.801225 4.529374 BFGS: 244 09:49:05 -183.930741 3.284794 BFGS: 245 09:49:05 -184.027748 3.269396 BFGS: 246 09:49:05 -184.118421 3.142266 BFGS: 247 09:49:05 -184.214696 3.281151 BFGS: 248 09:49:05 -184.308444 3.279016 BFGS: 249 09:49:05 -184.183459 9.673142 BFGS: 250 09:49:05 -184.490889 3.301066 BFGS: 251 09:49:05 -184.586406 3.277437 BFGS: 252 09:49:05 -184.679257 3.198140 BFGS: 253 09:49:05 -184.768316 3.284290 BFGS: 254 09:49:05 -184.857399 3.295470 BFGS: 255 09:49:05 -184.937263 3.130561 BFGS: 256 09:49:05 -185.036104 3.302109 BFGS: 257 09:49:05 -185.126074 3.294457 BFGS: 258 09:49:05 -185.195691 3.171912 BFGS: 259 09:49:05 -185.300132 3.312555 BFGS: 260 09:49:05 -185.389056 3.301053 BFGS: 261 09:49:05 -185.470473 3.176580 BFGS: 262 09:49:05 -185.560347 3.316778 BFGS: 263 09:49:05 -185.646781 3.312149 BFGS: 264 09:49:05 -185.690848 4.071330 BFGS: 265 09:49:05 -185.814338 3.331892 BFGS: 266 09:49:06 -185.900691 3.316326 BFGS: 267 09:49:06 -185.983681 3.226723 BFGS: 268 09:49:06 -186.066331 3.329313 BFGS: 269 09:49:06 -186.148904 3.331690 BFGS: 270 09:49:06 -182.869832 40.489227 BFGS: 271 09:49:06 -186.308577 3.364469 BFGS: 272 09:49:06 -186.393745 3.342689 BFGS: 273 09:49:06 -186.475930 3.247429 BFGS: 274 09:49:06 -186.555845 3.340712 BFGS: 275 09:49:06 -186.635457 3.346072 BFGS: 276 09:49:06 -186.465813 10.013839 BFGS: 277 09:49:06 -186.792333 3.365234 BFGS: 278 09:49:06 -186.874432 3.343102 BFGS: 279 09:49:06 -186.954387 3.276483 BFGS: 280 09:49:06 -187.030989 3.348750 BFGS: 281 09:49:06 -187.107638 3.359973 BFGS: 282 09:49:06 -187.184465 3.245556 BFGS: 283 09:49:06 -187.263144 3.357928 BFGS: 284 09:49:06 -187.340134 3.357769 BFGS: 285 09:49:06 -186.973250 14.461812 BFGS: 286 09:49:06 -187.489902 3.381405 BFGS: 287 09:49:06 -187.568677 3.359174 BFGS: 288 09:49:06 -187.645308 3.297178 BFGS: 289 09:49:06 -187.718555 3.364538 BFGS: 290 09:49:06 -187.791869 3.375988 BFGS: 291 09:49:06 -187.866708 3.282795 BFGS: 292 09:49:06 -187.940217 3.374805 BFGS: 293 09:49:06 -188.013295 3.378270 BFGS: 294 09:49:06 -185.558507 38.490346 BFGS: 295 09:49:06 -188.155369 3.407548 BFGS: 296 09:49:06 -188.230756 3.386922 BFGS: 297 09:49:06 -188.303833 3.309450 BFGS: 298 09:49:06 -188.374268 3.387125 BFGS: 299 09:49:06 -188.444714 3.393928 BFGS: 300 09:49:06 -188.472272 4.934539 BFGS: 301 09:49:06 -188.584555 3.406866 BFGS: 302 09:49:06 -188.656442 3.391901 BFGS: 303 09:49:06 -188.726128 3.317971 BFGS: 304 09:49:06 -188.794766 3.401730 BFGS: 305 09:49:06 -188.863508 3.405491 BFGS: 306 09:49:06 -188.282462 18.643940 BFGS: 307 09:49:06 -188.998386 3.426322 BFGS: 308 09:49:06 -189.069346 3.404956 BFGS: 309 09:49:06 -189.138478 3.345365 BFGS: 310 09:49:06 -189.204647 3.407689 BFGS: 311 09:49:06 -189.270756 3.418819 BFGS: 312 09:49:06 -189.339156 3.342096 BFGS: 313 09:49:06 -189.404887 3.414942 BFGS: 314 09:49:06 -189.470482 3.422230 BFGS: 315 09:49:06 -189.517891 3.582733 BFGS: 316 09:49:06 -189.601396 3.431073 BFGS: 317 09:49:06 -189.668100 3.419981 BFGS: 318 09:49:06 -189.731182 3.328528 BFGS: 319 09:49:06 -189.797206 3.430526 BFGS: 320 09:49:06 -189.862025 3.428781 BFGS: 321 09:49:06 -189.824291 7.374425 BFGS: 322 09:49:06 -189.988591 3.445505 BFGS: 323 09:49:06 -190.054298 3.428151 BFGS: 324 09:49:06 -190.118447 3.372173 BFGS: 325 09:49:06 -190.180295 3.435302 BFGS: 326 09:49:06 -190.242307 3.443701 BFGS: 327 09:49:06 -190.298951 3.320150 BFGS: 328 09:49:06 -190.366655 3.448810 BFGS: 329 09:49:06 -190.429270 3.442795 BFGS: 330 09:49:06 -190.479897 3.306282 BFGS: 331 09:49:06 -190.551014 3.456513 BFGS: 332 09:49:06 -190.613104 3.447471 BFGS: 333 09:49:06 -190.670668 3.351867 BFGS: 334 09:49:06 -190.733427 3.459093 BFGS: 335 09:49:06 -190.794136 3.455238 BFGS: 336 09:49:06 -190.828422 3.836400 BFGS: 337 09:49:06 -190.912463 3.469644 BFGS: 338 09:49:06 -190.973253 3.457219 BFGS: 339 09:49:06 -191.032088 3.389009 BFGS: 340 09:49:06 -191.090579 3.466791 BFGS: 341 09:49:06 -191.149098 3.468726 BFGS: 342 09:49:06 -183.788767 75.768982 BFGS: 343 09:49:06 -191.262570 3.498130 BFGS: 344 09:49:06 -191.322752 3.483113 BFGS: 345 09:49:06 -191.380144 3.387263 BFGS: 346 09:49:06 -191.438602 3.477418 BFGS: 347 09:49:06 -191.495805 3.477352 BFGS: 348 09:49:06 -191.242152 13.101017 BFGS: 349 09:49:06 -191.607510 3.496281 BFGS: 350 09:49:06 -191.665954 3.478113 BFGS: 351 09:49:06 -191.723018 3.430998 BFGS: 352 09:49:06 -191.777803 3.482594 BFGS: 353 09:49:06 -191.832587 3.492798 BFGS: 354 09:49:06 -191.889737 3.432337 BFGS: 355 09:49:06 -191.944045 3.487027 BFGS: 356 09:49:06 -191.998267 3.496144 BFGS: 357 09:49:06 -192.053508 3.424556 BFGS: 358 09:49:06 -192.107752 3.495958 BFGS: 359 09:49:06 -192.161797 3.499167 BFGS: 360 09:49:06 -191.688396 18.096815 BFGS: 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4.767860 BFGS: 9914 09:50:09 -217.455757 4.767552 BFGS: 9915 09:50:09 -217.455899 4.764942 BFGS: 9916 09:50:09 -217.456044 4.767767 BFGS: 9917 09:50:09 -217.456188 4.767645 BFGS: 9918 09:50:09 -217.456296 4.761532 BFGS: 9919 09:50:09 -217.456474 4.767974 BFGS: 9920 09:50:09 -217.456619 4.767532 BFGS: 9921 09:50:09 -217.456763 4.765908 BFGS: 9922 09:50:09 -217.456905 4.767736 BFGS: 9923 09:50:09 -217.457048 4.767862 BFGS: 9924 09:50:09 -217.457159 4.761754 BFGS: 9925 09:50:09 -217.457334 4.768050 BFGS: 9926 09:50:09 -217.457479 4.767626 BFGS: 9927 09:50:09 -217.457623 4.765941 BFGS: 9928 09:50:09 -217.457765 4.767842 BFGS: 9929 09:50:09 -217.457908 4.767942 BFGS: 9930 09:50:09 -217.457975 4.759410 BFGS: 9931 09:50:09 -217.458194 4.768186 BFGS: 9932 09:50:09 -217.458339 4.767677 BFGS: 9933 09:50:09 -217.458482 4.766337 BFGS: 9934 09:50:09 -217.458624 4.767855 BFGS: 9935 09:50:09 -217.458767 4.768104 BFGS: 9936 09:50:09 -217.458911 4.766128 BFGS: 9937 09:50:09 -217.459054 4.767910 BFGS: 9938 09:50:09 -217.459196 4.768079 BFGS: 9939 09:50:09 -217.459331 4.764302 BFGS: 9940 09:50:09 -217.459482 4.768193 BFGS: 9941 09:50:09 -217.459625 4.767937 BFGS: 9942 09:50:09 -217.459764 4.764998 BFGS: 9943 09:50:09 -217.459910 4.768221 BFGS: 9944 09:50:09 -217.460054 4.768028 BFGS: 9945 09:50:09 -217.460186 4.764053 BFGS: 9946 09:50:09 -217.460339 4.768323 BFGS: 9947 09:50:09 -217.460482 4.768014 BFGS: 9948 09:50:09 -217.460623 4.765574 BFGS: 9949 09:50:09 -217.460767 4.768266 BFGS: 9950 09:50:09 -217.460910 4.768164 BFGS: 9951 09:50:09 -217.461001 4.761054 BFGS: 9952 09:50:09 -217.461194 4.768496 BFGS: 9953 09:50:09 -217.461338 4.768018 BFGS: 9954 09:50:09 -217.461482 4.766559 BFGS: 9955 09:50:09 -217.461623 4.768206 BFGS: 9956 09:50:09 -217.461765 4.768398 BFGS: 9957 09:50:09 -217.461904 4.765230 BFGS: 9958 09:50:09 -217.462050 4.768413 BFGS: 9959 09:50:09 -217.462193 4.768252 BFGS: 9960 09:50:09 -217.462318 4.763654 BFGS: 9961 09:50:09 -217.462477 4.768579 BFGS: 9962 09:50:09 -217.462620 4.768217 BFGS: 9963 09:50:09 -217.462762 4.766172 BFGS: 9964 09:50:09 -217.462904 4.768448 BFGS: 9965 09:50:09 -217.463047 4.768437 BFGS: 9966 09:50:09 -217.461811 4.736325 BFGS: 9967 09:50:09 -217.463330 4.768820 BFGS: 9968 09:50:09 -217.463474 4.768156 BFGS: 9969 09:50:09 -217.463617 4.767258 BFGS: 9970 09:50:09 -217.463758 4.768237 BFGS: 9971 09:50:09 -217.463898 4.768800 BFGS: 9972 09:50:09 -217.464039 4.769065 BFGS: 9973 09:50:09 -217.464184 4.766587 BFGS: 9974 09:50:09 -217.464326 4.768452 BFGS: 9975 09:50:09 -217.464467 4.768614 BFGS: 9976 09:50:10 -217.464600 4.764715 BFGS: 9977 09:50:10 -217.464751 4.768770 BFGS: 9978 09:50:10 -217.464894 4.768493 BFGS: 9979 09:50:10 -217.465033 4.765795 BFGS: 9980 09:50:10 -217.465177 4.768765 BFGS: 9981 09:50:10 -217.465319 4.768611 BFGS: 9982 09:50:10 -217.465441 4.763737 BFGS: 9983 09:50:10 -217.465602 4.768919 BFGS: 9984 09:50:10 -217.465745 4.768542 BFGS: 9985 09:50:10 -217.465886 4.766603 BFGS: 9986 09:50:10 -217.466028 4.768769 BFGS: 9987 09:50:10 -217.466169 4.768785 BFGS: 9988 09:50:10 -216.496302 115.100029 BFGS: 9989 09:50:10 -217.466450 4.769414 BFGS: 9990 09:50:10 -217.466594 4.768821 BFGS: 9991 09:50:10 -217.466737 4.767092 BFGS: 9992 09:50:10 -217.466877 4.768738 BFGS: 9993 09:50:10 -217.467018 4.768945 BFGS: 9994 09:50:10 -217.467159 4.766252 BFGS: 9995 09:50:10 -217.467301 4.768931 BFGS: 9996 09:50:10 -217.467443 4.768855 BFGS: 9997 09:50:10 -217.467497 4.759956 BFGS: 9998 09:50:10 -217.467725 4.769218 BFGS: 9999 09:50:10 -217.467868 4.768694 BFGS: 10000 09:50:10 -217.468010 4.767421 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.6998015600981395 eV/Angstrom Maximum stress component: 1.2266490828062069 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.54803002e-01 7.54803002e-01 0.00000000e+00] [2.45196998e-01 2.45196998e-01 2.09029161e-27] [2.45196998e-01 7.54803002e-01 0.00000000e+00] [7.54803002e-01 2.45196998e-01 5.59052120e-27] [2.54803002e-01 2.54803002e-01 5.00000000e-01] [7.45196998e-01 7.45196998e-01 5.00000000e-01] [7.45196998e-01 2.54803002e-01 5.00000000e-01] [2.54803002e-01 7.45196998e-01 5.00000000e-01]] cellpar = Cell([[2.8383914799035392, 6.274831335836825e-33, -1.1811532348724531e-29], [5.879238268572318e-33, 2.838391479903528, -1.5296522843822294e-16], [-4.220025489047244e-30, -2.1080538505398332e-16, 5.336781692667639]]) forces = [[ 1.69980156e+00 1.69980156e+00 -9.16048881e-17] [-1.69980156e+00 -1.69980156e+00 9.16048881e-17] [-1.69980156e+00 1.69980156e+00 -9.16048881e-17] [ 1.69980156e+00 -1.69980156e+00 9.16048881e-17] [ 1.69980156e+00 1.69980156e+00 -9.16048881e-17] [-1.69980156e+00 -1.69980156e+00 9.16048881e-17] [-1.69980156e+00 1.69980156e+00 -9.16048881e-17] [ 1.69980156e+00 -1.69980156e+00 9.16048881e-17]] stress = [-4.25472933e-02 -4.25472933e-02 1.22664908e+00 1.06784447e-15 -3.46266592e-30 -3.02940746e-45] energy per atom = -27.183501227481187 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0