element(s): ['C'] AFLOW prototype label: A_cI16_229_f Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8764', '0.16261302'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.16261302 0.16261302 0.16261302]] spacegroup = 229 cell = [[4.8764, 0, 0], [0, 4.8764, 0], [0, 0, 4.8764]] ========================================= Step Time Energy fmax BFGS: 0 15:56:00 -59.218140 43.429753 BFGS: 1 15:56:00 -76.324305 8.074772 BFGS: 2 15:56:00 -80.311749 7.264246 BFGS: 3 15:56:00 -84.244010 7.951152 BFGS: 4 15:56:00 -88.166068 10.293338 BFGS: 5 15:56:00 -92.087422 12.392181 BFGS: 6 15:56:00 -96.007421 14.302942 BFGS: 7 15:56:00 -99.919609 16.043777 BFGS: 8 15:56:00 -103.813167 17.615014 BFGS: 9 15:56:00 -107.673633 19.007966 BFGS: 10 15:56:00 -111.483421 20.209906 BFGS: 11 15:56:00 -115.222327 21.207298 BFGS: 12 15:56:00 -118.868103 21.988130 BFGS: 13 15:56:00 -122.397147 22.543652 BFGS: 14 15:56:00 -125.785286 22.869716 BFGS: 15 15:56:00 -129.008681 22.967767 BFGS: 16 15:56:00 -132.044815 22.845551 BFGS: 17 15:56:00 -134.873578 22.517576 BFGS: 18 15:56:00 -137.478451 22.005403 BFGS: 19 15:56:01 -139.847816 21.337855 BFGS: 20 15:56:01 -141.976412 20.551296 BFGS: 21 15:56:01 -143.866932 19.690185 BFGS: 22 15:56:01 -145.531546 18.808050 BFGS: 23 15:56:01 -146.992751 17.968743 BFGS: 24 15:56:01 -148.282154 17.246630 BFGS: 25 15:56:01 -149.435324 16.722084 BFGS: 26 15:56:01 -150.482207 16.467125 BFGS: 27 15:56:01 -151.437362 16.521850 BFGS: 28 15:56:01 -152.298211 16.876558 BFGS: 29 15:56:01 -153.156665 17.520650 BFGS: 30 15:56:01 -154.338135 18.528609 BFGS: 31 15:56:01 -156.216012 19.978829 BFGS: 32 15:56:01 -159.228405 21.929922 BFGS: 33 15:56:01 -163.920923 24.420164 BFGS: 34 15:56:01 -170.991311 27.481567 BFGS: 35 15:56:01 -181.346462 31.166901 BFGS: 36 15:56:01 -196.206813 35.588528 BFGS: 37 15:56:01 -217.317382 40.967149 BFGS: 38 15:56:01 -247.368935 47.695458 BFGS: 39 15:56:01 -285.124515 55.232887 BFGS: 40 15:56:01 -328.867632 61.631425 BFGS: 41 15:56:01 -376.149856 62.508009 BFGS: 42 15:56:01 -419.535949 49.655381 BFGS: 43 15:56:01 -443.303805 9.262337 BFGS: 44 15:56:01 -442.050123 6.032221 BFGS: 45 15:56:01 -440.729284 0.185255 BFGS: 46 15:56:01 -439.270134 0.126197 BFGS: 47 15:56:01 -437.877650 0.160901 BFGS: 48 15:56:01 -436.553978 0.128846 BFGS: 49 15:56:01 -435.299501 0.148176 BFGS: 50 15:56:01 -434.113967 0.127597 BFGS: 51 15:56:01 -432.997508 0.209811 BFGS: 52 15:56:01 -431.947623 0.135109 BFGS: 53 15:56:01 -430.967499 0.171415 BFGS: 54 15:56:01 -430.063008 0.529925 BFGS: 55 15:56:01 -429.218789 0.700882 BFGS: 56 15:56:01 -428.432275 0.809038 BFGS: 57 15:56:01 -427.699814 0.963349 BFGS: 58 15:56:01 -427.025828 0.367402 BFGS: 59 15:56:01 -426.396942 0.174865 BFGS: 60 15:56:01 -425.813995 0.138744 BFGS: 61 15:56:01 -425.274476 0.193815 BFGS: 62 15:56:01 -424.775786 0.358609 BFGS: 63 15:56:01 -424.315380 0.523029 BFGS: 64 15:56:01 -423.890794 0.688507 BFGS: 65 15:56:01 -423.499659 0.855958 BFGS: 66 15:56:01 -423.139710 1.026022 BFGS: 67 15:56:01 -422.808788 1.199166 BFGS: 68 15:56:01 -422.504843 1.375743 BFGS: 69 15:56:01 -422.225935 1.556014 BFGS: 70 15:56:01 -421.970232 1.740166 BFGS: 71 15:56:01 -421.736010 1.928324 BFGS: 72 15:56:01 -421.521650 2.120554 BFGS: 73 15:56:01 -421.325633 2.316869 BFGS: 74 15:56:01 -421.146541 2.517230 BFGS: 75 15:56:01 -420.983050 2.721545 BFGS: 76 15:56:01 -420.833930 2.929672 BFGS: 77 15:56:01 -420.698036 3.141418 BFGS: 78 15:56:01 -420.574309 3.356537 BFGS: 79 15:56:01 -420.461774 3.574732 BFGS: 80 15:56:01 -420.359530 3.795664 BFGS: 81 15:56:01 -420.266754 4.018927 BFGS: 82 15:56:01 -420.182692 4.244059 BFGS: 83 15:56:01 -420.106662 4.470551 BFGS: 84 15:56:01 -420.038044 4.697845 BFGS: 85 15:56:01 -419.976284 4.925347 BFGS: 86 15:56:01 -419.920885 5.152434 BFGS: 87 15:56:01 -419.871406 5.378469 BFGS: 88 15:56:01 -419.827457 5.602821 BFGS: 89 15:56:01 -419.788695 5.824882 BFGS: 90 15:56:01 -419.754820 6.044090 BFGS: 91 15:56:01 -419.725566 6.259951 BFGS: 92 15:56:02 -419.700702 6.472057 BFGS: 93 15:56:02 -419.680020 6.680103 BFGS: 94 15:56:02 -419.663336 6.883894 BFGS: 95 15:56:02 -419.650482 7.083353 BFGS: 96 15:56:02 -419.641304 7.278513 BFGS: 97 15:56:02 -419.635660 7.469517 BFGS: 98 15:56:02 -419.633418 7.656604 BFGS: 99 15:56:02 -419.634452 7.840102 BFGS: 100 15:56:02 -419.638643 8.020418 BFGS: 101 15:56:02 -419.645879 8.198012 BFGS: 102 15:56:02 -419.656053 8.373385 BFGS: 103 15:56:02 -419.669063 8.547078 BFGS: 104 15:56:02 -419.684814 8.719655 BFGS: 105 15:56:02 -419.703213 8.891698 BFGS: 106 15:56:02 -419.724174 9.063801 BFGS: 107 15:56:02 -419.747616 9.236558 BFGS: 108 15:56:02 -419.773462 9.410564 BFGS: 109 15:56:02 -419.801639 9.586410 BFGS: 110 15:56:02 -419.832081 9.764674 BFGS: 111 15:56:02 -419.864722 9.945928 BFGS: 112 15:56:02 -419.899503 10.130726 BFGS: 113 15:56:02 -419.936367 10.319610 BFGS: 114 15:56:02 -419.975261 10.513107 BFGS: 115 15:56:02 -420.016135 10.711726 BFGS: 116 15:56:02 -420.058940 10.915956 BFGS: 117 15:56:02 -420.103633 11.126269 BFGS: 118 15:56:02 -420.150168 11.343118 BFGS: 119 15:56:02 -420.198507 11.566931 BFGS: 120 15:56:02 -420.248611 11.798117 BFGS: 121 15:56:02 -420.300444 12.037063 BFGS: 122 15:56:02 -420.353971 12.284145 BFGS: 123 15:56:02 -420.409164 12.539699 BFGS: 124 15:56:02 -420.465993 12.804031 BFGS: 125 15:56:02 -420.524433 13.077420 BFGS: 126 15:56:02 -420.584464 13.360120 BFGS: 127 15:56:02 -420.646066 13.652355 BFGS: 128 15:56:02 -420.709224 13.954328 BFGS: 129 15:56:02 -420.773928 14.266214 BFGS: 130 15:56:02 -420.840170 14.588166 BFGS: 131 15:56:02 -420.907946 14.920315 BFGS: 132 15:56:02 -420.977256 15.262773 BFGS: 133 15:56:02 -421.048105 15.615631 BFGS: 134 15:56:02 -421.120501 15.978963 BFGS: 135 15:56:02 -421.194457 16.352841 BFGS: 136 15:56:02 -421.269991 16.737348 BFGS: 137 15:56:02 -421.347124 17.132521 BFGS: 138 15:56:02 -421.425883 17.538380 BFGS: 139 15:56:02 -421.506301 17.954932 BFGS: 140 15:56:02 -421.588416 18.382176 BFGS: 141 15:56:02 -421.672271 18.820100 BFGS: 142 15:56:02 -421.757916 19.268683 BFGS: 143 15:56:02 -421.845405 19.727898 BFGS: 144 15:56:02 -421.934802 20.197708 BFGS: 145 15:56:02 -422.026175 20.678082 BFGS: 146 15:56:02 -422.119599 21.169038 BFGS: 147 15:56:02 -422.215159 21.670533 BFGS: 148 15:56:02 -422.312946 22.182508 BFGS: 149 15:56:02 -422.413060 22.704904 BFGS: 150 15:56:02 -422.515607 23.237655 BFGS: 151 15:56:02 -422.620703 23.780694 BFGS: 152 15:56:02 -422.728473 24.333951 BFGS: 153 15:56:02 -422.839049 24.897358 BFGS: 154 15:56:02 -422.952572 25.470913 BFGS: 155 15:56:02 -423.069192 26.054587 BFGS: 156 15:56:02 -423.189068 26.648309 BFGS: 157 15:56:02 -423.312367 27.252009 BFGS: 158 15:56:02 -423.439265 27.865619 BFGS: 159 15:56:02 -423.569948 28.489075 BFGS: 160 15:56:02 -423.704608 29.122314 BFGS: 161 15:56:02 -423.843445 29.765310 BFGS: 162 15:56:02 -423.986668 30.418104 BFGS: 163 15:56:02 -424.134495 31.080651 BFGS: 164 15:56:02 -424.287151 31.752901 BFGS: 165 15:56:03 -424.444869 32.434811 BFGS: 166 15:56:03 -424.607887 33.126343 BFGS: 167 15:56:03 -424.776454 33.827462 BFGS: 168 15:56:03 -424.950822 34.538202 BFGS: 169 15:56:03 -425.131252 35.258629 BFGS: 170 15:56:03 -425.318013 35.988722 BFGS: 171 15:56:03 -425.511380 36.728462 BFGS: 172 15:56:03 -425.711636 37.477834 BFGS: 173 15:56:03 -425.919069 38.236827 BFGS: 174 15:56:03 -426.133976 39.005457 BFGS: 175 15:56:03 -426.356658 39.783845 BFGS: 176 15:56:03 -426.587428 40.572006 BFGS: 177 15:56:03 -426.826604 41.369933 BFGS: 178 15:56:03 -427.074514 42.177621 BFGS: 179 15:56:03 -427.331494 42.995064 BFGS: 180 15:56:03 -427.597887 43.822279 BFGS: 181 15:56:03 -427.874046 44.659400 BFGS: 182 15:56:03 -428.160334 45.506440 BFGS: 183 15:56:03 -428.457126 46.363383 BFGS: 184 15:56:03 -428.764808 47.230209 BFGS: 185 15:56:03 -429.083776 48.106897 BFGS: 186 15:56:03 -429.414439 48.993475 BFGS: 187 15:56:03 -429.757215 49.890053 BFGS: 188 15:56:03 -430.112543 50.796593 BFGS: 189 15:56:03 -430.480874 51.713050 BFGS: 190 15:56:03 -430.862673 52.639366 BFGS: 191 15:56:03 -431.258422 53.575490 BFGS: 192 15:56:03 -431.668618 54.521498 BFGS: 193 15:56:03 -432.093778 55.477375 BFGS: 194 15:56:03 -432.534440 56.443034 BFGS: 195 15:56:03 -432.991159 57.418377 BFGS: 196 15:56:03 -433.464513 58.403302 BFGS: 197 15:56:03 -433.955098 59.397796 BFGS: 198 15:56:03 -434.463533 60.401869 BFGS: 199 15:56:03 -434.990464 61.415395 BFGS: 200 15:56:03 -435.536563 62.438237 BFGS: 201 15:56:03 -436.102522 63.470260 BFGS: 202 15:56:03 -436.689062 64.511396 BFGS: 203 15:56:03 -437.296926 65.561666 BFGS: 204 15:56:03 -437.926891 66.620936 BFGS: 205 15:56:03 -438.579760 67.689073 BFGS: 206 15:56:03 -439.256365 68.765959 BFGS: 207 15:56:03 -439.957560 69.851569 BFGS: 208 15:56:03 -440.684230 70.946000 BFGS: 209 15:56:03 -441.437287 72.049222 BFGS: 210 15:56:03 -442.217671 73.161256 BFGS: 211 15:56:03 -443.026340 74.282194 BFGS: 212 15:56:03 -443.864272 75.412316 BFGS: 213 15:56:03 -444.732457 76.552085 BFGS: 214 15:56:03 -445.631901 77.701968 BFGS: 215 15:56:03 -446.563609 78.862635 BFGS: 216 15:56:03 -447.528571 80.035019 BFGS: 217 15:56:03 -448.527751 81.220336 BFGS: 218 15:56:03 -449.561953 82.418043 BFGS: 219 15:56:03 -450.632006 83.626071 BFGS: 220 15:56:03 -451.739022 84.841877 BFGS: 221 15:56:03 -452.884467 86.062578 BFGS: 222 15:56:03 -454.070223 87.285188 BFGS: 223 15:56:03 -455.298671 88.506493 BFGS: 224 15:56:03 -456.572762 89.723388 BFGS: 225 15:56:03 -457.896076 90.933194 BFGS: 226 15:56:03 -459.272911 92.134198 BFGS: 227 15:56:03 -460.708327 93.326315 BFGS: 228 15:56:03 -462.208180 94.511503 BFGS: 229 15:56:03 -463.779100 95.694999 BFGS: 230 15:56:03 -465.428353 96.886522 BFGS: 231 15:56:03 -467.163602 98.101759 BFGS: 232 15:56:03 -468.992501 99.364106 BFGS: 233 15:56:04 -470.922056 100.705809 BFGS: 234 15:56:04 -472.957784 102.168813 BFGS: 235 15:56:04 -475.102705 103.803969 BFGS: 236 15:56:04 -477.356214 105.667082 BFGS: 237 15:56:04 -479.712795 107.810099 BFGS: 238 15:56:04 -482.159508 110.265781 BFGS: 239 15:56:04 -484.662982 113.024919 BFGS: 240 15:56:04 -487.053122 116.014893 BFGS: 241 15:56:04 -489.302242 119.022568 BFGS: 242 15:56:04 -491.429500 121.677740 BFGS: 243 15:56:04 -493.516711 123.357500 BFGS: 244 15:56:04 -495.669644 122.960490 BFGS: 245 15:56:04 -497.856262 118.432354 BFGS: 246 15:56:04 -499.668303 105.754445 BFGS: 247 15:56:04 -500.338999 94.268996 BFGS: 248 15:56:04 -500.633209 87.915682 BFGS: 249 15:56:04 -501.799598 79.926342 BFGS: 250 15:56:04 -505.274467 79.837528 BFGS: 251 15:56:04 -516.016601 75.212166 BFGS: 252 15:56:04 -526.646644 69.044526 BFGS: 253 15:56:04 -536.608695 63.044268 BFGS: 254 15:56:04 -545.806877 57.273960 BFGS: 255 15:56:04 -554.167227 51.754372 BFGS: 256 15:56:04 -561.704319 46.483916 BFGS: 257 15:56:04 -568.451640 41.456202 BFGS: 258 15:56:04 -574.445301 36.663964 BFGS: 259 15:56:04 -579.721004 32.099822 BFGS: 260 15:56:04 -584.313475 27.756421 BFGS: 261 15:56:04 -588.256348 23.626533 BFGS: 262 15:56:04 -591.582162 19.703052 BFGS: 263 15:56:04 -594.322370 15.978999 BFGS: 264 15:56:04 -596.507359 12.447529 BFGS: 265 15:56:04 -598.166476 9.101945 BFGS: 266 15:56:04 -599.328051 5.935716 BFGS: 267 15:56:04 -600.019440 2.942531 BFGS: 268 15:56:04 -600.266803 0.156353 BFGS: 269 15:56:04 -600.280980 1.707447 BFGS: 270 15:56:04 -600.287445 1.872425 BFGS: 271 15:56:04 -600.294698 4.234370 BFGS: 272 15:56:04 -600.301085 5.213598 BFGS: 273 15:56:04 -600.164950 2.583821 BFGS: 274 15:56:04 -600.279486 8.351940 BFGS: 275 15:56:04 -600.326765 3.864449 BFGS: 276 15:56:04 -600.331334 4.332873 BFGS: 277 15:56:04 -600.311424 2.358621 BFGS: 278 15:56:04 -600.337959 5.501246 BFGS: 279 15:56:04 -600.345473 5.154444 BFGS: 280 15:56:04 -600.312175 3.770093 BFGS: 281 15:56:04 -600.354180 5.519259 BFGS: 282 15:56:04 -600.361615 5.075872 BFGS: 283 15:56:04 -600.331089 4.158151 BFGS: 284 15:56:04 -600.372328 5.167307 BFGS: 285 15:56:04 -600.380384 4.730033 BFGS: 286 15:56:04 -600.316964 7.566332 BFGS: 287 15:56:04 -600.395865 4.561318 BFGS: 288 15:56:04 -600.407214 3.911821 BFGS: 289 15:56:04 -600.384999 6.316551 BFGS: 290 15:56:04 -600.431192 3.278518 BFGS: 291 15:56:04 -600.443563 2.945294 BFGS: 292 15:56:04 -600.251007 16.732591 BFGS: 293 15:56:04 -600.472634 2.485383 BFGS: 294 15:56:04 -600.489339 1.649021 BFGS: 295 15:56:04 -600.501208 3.997042 BFGS: 296 15:56:04 -600.514149 1.275627 BFGS: 297 15:56:04 -600.520167 1.710270 BFGS: 298 15:56:05 -599.790832 27.682060 BFGS: 299 15:56:05 -600.525447 2.654837 BFGS: 300 15:56:05 -600.530181 2.072582 BFGS: 301 15:56:05 -600.530962 0.383525 BFGS: 302 15:56:05 -600.525907 2.768308 BFGS: 303 15:56:05 -600.519273 3.681239 BFGS: 304 15:56:05 -600.522730 3.444095 BFGS: 305 15:56:05 -600.526441 2.286240 BFGS: 306 15:56:05 -600.525835 2.184810 BFGS: 307 15:56:05 -599.228445 42.892910 BFGS: 308 15:56:05 -600.516527 3.335517 BFGS: 309 15:56:05 -600.520828 2.140186 BFGS: 310 15:56:05 -600.521062 1.688900 BFGS: 311 15:56:05 -600.515881 2.094357 BFGS: 312 15:56:05 -600.511506 2.390681 BFGS: 313 15:56:05 -600.443217 9.302438 BFGS: 314 15:56:05 -600.502136 2.800800 BFGS: 315 15:56:05 -600.501796 1.957231 BFGS: 316 15:56:05 -600.496114 2.551040 BFGS: 317 15:56:05 -600.491147 2.306829 BFGS: 318 15:56:05 -600.486316 2.248458 BFGS: 319 15:56:05 -596.263881 85.461887 BFGS: 320 15:56:05 -600.468143 3.557564 BFGS: 321 15:56:05 -600.468329 2.470381 BFGS: 322 15:56:05 -600.463559 2.432390 BFGS: 323 15:56:05 -600.456859 2.170326 BFGS: 324 15:56:05 -600.449859 2.212211 BFGS: 325 15:56:05 -591.519766 135.384554 BFGS: 326 15:56:05 -600.427109 3.719692 BFGS: 327 15:56:05 -600.425008 2.796528 BFGS: 328 15:56:05 -600.414231 3.643883 BFGS: 329 15:56:05 -600.411267 2.290651 BFGS: 330 15:56:05 -600.403697 2.066590 BFGS: 331 15:56:05 -600.239999 14.458182 BFGS: 332 15:56:05 -600.382447 2.858234 BFGS: 333 15:56:05 -600.377497 1.855392 BFGS: 334 15:56:05 -600.369341 1.642636 BFGS: 335 15:56:05 -600.357449 2.081218 BFGS: 336 15:56:05 -600.346554 2.308533 BFGS: 337 15:56:05 -600.225597 12.334841 BFGS: 338 15:56:05 -600.323489 2.808539 BFGS: 339 15:56:05 -600.316603 1.866177 BFGS: 340 15:56:05 -600.306466 1.760311 BFGS: 341 15:56:05 -600.293444 2.128826 BFGS: 342 15:56:05 -600.281385 2.283350 BFGS: 343 15:56:05 -599.972759 20.475896 BFGS: 344 15:56:05 -600.254676 2.962732 BFGS: 345 15:56:05 -600.247018 1.881647 BFGS: 346 15:56:05 -600.236479 1.312441 BFGS: 347 15:56:05 -600.221592 2.018983 BFGS: 348 15:56:05 -600.207533 2.356519 BFGS: 349 15:56:05 -600.174133 5.730472 BFGS: 350 15:56:05 -600.180500 2.534727 BFGS: 351 15:56:05 -600.169210 1.957268 BFGS: 352 15:56:05 -600.147583 3.835367 BFGS: 353 15:56:05 -600.139990 2.424271 BFGS: 354 15:56:05 -600.127342 2.044995 BFGS: 355 15:56:05 -600.080019 6.986157 BFGS: 356 15:56:05 -600.096483 2.611922 BFGS: 357 15:56:05 -600.084475 1.907627 BFGS: 358 15:56:05 -600.067127 2.715911 BFGS: 359 15:56:05 -600.053370 2.286119 BFGS: 360 15:56:05 -600.038797 2.118048 BFGS: 361 15:56:05 -599.780736 18.829204 BFGS: 362 15:56:05 -600.004813 2.883458 BFGS: 363 15:56:06 -599.993078 1.843628 BFGS: 364 15:56:06 -599.978799 1.248367 BFGS: 365 15:56:06 -599.960682 1.994109 BFGS: 366 15:56:06 -599.943354 2.316451 BFGS: 367 15:56:06 -599.909067 5.485360 BFGS: 368 15:56:06 -599.909780 2.478022 BFGS: 369 15:56:06 -599.894987 1.922572 BFGS: 370 15:56:06 -599.870656 3.750341 BFGS: 371 15:56:06 -599.859516 2.380536 BFGS: 372 15:56:06 -599.843617 2.003642 BFGS: 373 15:56:06 -599.798326 6.559674 BFGS: 374 15:56:06 -599.806842 2.547748 BFGS: 375 15:56:06 -599.791507 1.876386 BFGS: 376 15:56:06 -599.771099 2.705110 BFGS: 377 15:56:06 -599.754575 2.252271 BFGS: 378 15:56:06 -599.737107 2.068433 BFGS: 379 15:56:06 -599.551362 15.885127 BFGS: 380 15:56:06 -599.697883 2.778243 BFGS: 381 15:56:06 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-554.704651 0.272370 BFGS: 5519 15:57:24 -554.702162 0.598143 BFGS: 5520 15:57:24 -554.699677 0.756476 BFGS: 5521 15:57:24 -554.697215 0.421986 BFGS: 5522 15:57:24 -554.694732 0.620916 BFGS: 5523 15:57:24 -554.692250 0.724525 BFGS: 5524 15:57:24 -554.689724 1.349586 BFGS: 5525 15:57:24 -554.687302 0.736340 BFGS: 5526 15:57:24 -554.684836 0.606180 BFGS: 5527 15:57:24 -554.682265 1.673306 BFGS: 5528 15:57:24 -554.679882 0.771414 BFGS: 5529 15:57:24 -554.677422 0.587848 BFGS: 5530 15:57:24 -554.674925 1.002738 BFGS: 5531 15:57:24 -554.672474 0.725434 BFGS: 5532 15:57:24 -554.670009 0.635104 BFGS: 5533 15:57:24 -554.667262 2.689219 BFGS: 5534 15:57:24 -554.665062 0.810875 BFGS: 5535 15:57:24 -554.662609 0.554512 BFGS: 5536 15:57:24 -554.660144 0.515903 BFGS: 5537 15:57:24 -554.657670 0.666137 BFGS: 5538 15:57:24 -554.655203 0.702226 BFGS: 5539 15:57:24 -554.640113 17.864262 BFGS: 5540 15:57:24 -554.650260 0.895261 BFGS: 5541 15:57:24 -554.647819 0.490832 BFGS: 5542 15:57:24 -554.645365 0.090331 BFGS: 5543 15:57:24 -554.642891 0.522114 BFGS: 5544 15:57:24 -554.640412 0.831353 BFGS: 5545 15:57:24 -554.637945 0.903714 BFGS: 5546 15:57:24 -554.634751 4.350733 BFGS: 5547 15:57:24 -554.633029 0.826901 BFGS: 5548 15:57:24 -554.630585 0.527177 BFGS: 5549 15:57:24 -554.628133 0.333861 BFGS: 5550 15:57:24 -554.625663 0.624577 BFGS: 5551 15:57:24 -554.623198 0.742187 BFGS: 5552 15:57:24 -554.620730 0.898380 BFGS: 5553 15:57:24 -554.618286 0.692347 BFGS: 5554 15:57:24 -554.615833 0.643530 BFGS: 5555 15:57:24 -554.612152 5.557566 BFGS: 5556 15:57:24 -554.610910 0.849258 BFGS: 5557 15:57:24 -554.608474 0.509448 BFGS: 5558 15:57:24 -554.606029 0.240730 BFGS: 5559 15:57:24 -554.603565 0.577785 BFGS: 5560 15:57:25 -554.601102 0.762548 BFGS: 5561 15:57:25 -554.598672 0.035616 BFGS: 5562 15:57:25 -554.596212 0.481258 BFGS: 5563 15:57:25 -554.593739 0.870365 BFGS: 5564 15:57:25 -554.591263 1.183171 BFGS: 5565 15:57:25 -554.588819 1.123063 BFGS: 5566 15:57:25 -554.583810 8.084717 BFGS: 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-554.525326 1.302792 BFGS: 5592 15:57:25 -554.522932 0.818280 BFGS: 5593 15:57:25 -554.520511 0.612324 BFGS: 5594 15:57:25 -554.518061 0.925253 BFGS: 5595 15:57:25 -554.515643 0.698667 BFGS: 5596 15:57:25 -554.513216 0.630465 BFGS: 5597 15:57:25 -554.510217 3.836461 BFGS: 5598 15:57:25 -554.508344 0.815111 BFGS: 5599 15:57:25 -554.505932 0.514081 BFGS: 5600 15:57:25 -554.503510 0.364243 BFGS: 5601 15:57:25 -554.501072 0.601331 BFGS: 5602 15:57:25 -554.498638 0.715413 BFGS: 5603 15:57:25 -554.495870 3.001953 BFGS: 5604 15:57:25 -554.493778 0.808804 BFGS: 5605 15:57:25 -554.491366 0.543696 BFGS: 5606 15:57:25 -554.488944 0.473110 BFGS: 5607 15:57:25 -554.486510 0.651915 BFGS: 5608 15:57:25 -554.484083 0.704460 BFGS: 5609 15:57:25 -554.480977 4.193070 BFGS: 5610 15:57:25 -554.479228 0.830044 BFGS: 5611 15:57:25 -554.476822 0.522872 BFGS: 5612 15:57:25 -554.474407 0.319895 BFGS: 5613 15:57:25 -554.471974 0.611053 BFGS: 5614 15:57:25 -554.469546 0.737954 BFGS: 5615 15:57:25 -554.467127 0.713327 BFGS: 5616 15:57:25 -554.464709 0.664991 BFGS: 5617 15:57:25 -554.462290 0.661612 BFGS: 5618 15:57:25 -554.127018 97.912549 BFGS: 5619 15:57:25 -554.457434 0.955235 BFGS: 5620 15:57:25 -554.455041 0.547395 BFGS: 5621 15:57:25 -554.452635 0.159635 BFGS: 5622 15:57:25 -554.450208 0.540235 BFGS: 5623 15:57:25 -554.447779 0.789525 BFGS: 5624 15:57:25 -554.445374 0.602688 BFGS: 5625 15:57:25 -554.442934 0.992036 BFGS: 5626 15:57:26 -554.440538 0.723516 BFGS: 5627 15:57:26 -554.438129 0.634906 BFGS: 5628 15:57:26 -554.435427 2.767428 BFGS: 5629 15:57:26 -554.433294 0.807970 BFGS: 5630 15:57:26 -554.430896 0.547653 BFGS: 5631 15:57:26 -554.428487 0.501906 BFGS: 5632 15:57:26 -554.426069 0.652720 BFGS: 5633 15:57:26 -554.423656 0.695894 BFGS: 5634 15:57:26 -554.420046 5.550346 BFGS: 5635 15:57:26 -554.418829 0.841785 BFGS: 5636 15:57:26 -554.416438 0.506478 BFGS: 5637 15:57:26 -554.414039 0.240840 BFGS: 5638 15:57:26 -554.411620 0.578093 BFGS: 5639 15:57:26 -554.409204 0.758100 BFGS: 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0.992278 BFGS: 7318 15:57:51 -551.051645 0.613500 BFGS: 7319 15:57:51 -551.049976 0.552727 BFGS: 7320 15:57:51 -551.047994 3.290833 BFGS: 7321 15:57:51 -551.046629 0.738966 BFGS: 7322 15:57:51 -551.044970 0.471799 BFGS: 7323 15:57:51 -551.043305 0.325496 BFGS: 7324 15:57:51 -551.041630 0.550364 BFGS: 7325 15:57:51 -551.039958 0.648584 BFGS: 7326 15:57:51 -551.038248 1.345623 BFGS: 7327 15:57:51 -551.036620 0.672991 BFGS: 7328 15:57:51 -551.034958 0.536377 BFGS: 7329 15:57:51 -551.033258 1.172003 BFGS: 7330 15:57:51 -551.031618 0.674095 BFGS: 7331 15:57:51 -551.029956 0.546956 BFGS: 7332 15:57:51 -551.028246 1.334171 BFGS: 7333 15:57:51 -551.026619 0.680139 BFGS: 7334 15:57:51 -551.024959 0.533814 BFGS: 7335 15:57:51 -551.023267 1.081772 BFGS: 7336 15:57:51 -551.021624 0.660112 BFGS: 7337 15:57:51 -551.019963 0.547946 BFGS: 7338 15:57:52 -551.018233 1.598167 BFGS: 7339 15:57:52 -551.016629 0.687002 BFGS: 7340 15:57:52 -551.014972 0.513839 BFGS: 7341 15:57:52 -551.013297 0.828407 BFGS: 7342 15:57:52 -551.011642 0.629612 BFGS: 7343 15:57:52 -551.009981 0.564303 BFGS: 7344 15:57:52 -551.008031 3.186343 BFGS: 7345 15:57:52 -551.006651 0.722677 BFGS: 7346 15:57:52 -551.004999 0.461446 BFGS: 7347 15:57:52 -551.003341 0.356374 BFGS: 7348 15:57:52 -551.001674 0.542243 BFGS: 7349 15:57:52 -551.000010 0.631133 BFGS: 7350 15:57:52 -550.998184 2.446330 BFGS: 7351 15:57:52 -550.996685 0.712711 BFGS: 7352 15:57:52 -550.995033 0.487083 BFGS: 7353 15:57:52 -550.993374 0.482005 BFGS: 7354 15:57:52 -550.991711 0.587864 BFGS: 7355 15:57:52 -550.990051 0.615239 BFGS: 7356 15:57:52 -550.986614 7.804097 BFGS: 7357 15:57:52 -550.986727 0.767498 BFGS: 7358 15:57:52 -550.985081 0.435113 BFGS: 7359 15:57:52 -550.983428 0.141706 BFGS: 7360 15:57:52 -550.981764 0.481786 BFGS: 7361 15:57:52 -550.980099 0.705921 BFGS: 7362 15:57:52 -550.978448 0.509838 BFGS: 7363 15:57:52 -550.976787 0.631504 BFGS: 7364 15:57:52 -550.975131 0.622845 BFGS: 7365 15:57:52 -550.973475 0.599739 BFGS: 7366 15:57:52 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0.512331 BFGS: 7464 15:57:53 -550.811012 0.583226 BFGS: 7465 15:57:53 -550.809385 0.602506 BFGS: 7466 15:57:53 -550.804076 11.335524 BFGS: 7467 15:57:53 -550.806128 0.766472 BFGS: 7468 15:57:53 -550.804515 0.417832 BFGS: 7469 15:57:54 -550.802896 0.115552 BFGS: 7470 15:57:54 -550.801265 0.448602 BFGS: 7471 15:57:54 -550.799632 0.710499 BFGS: 7472 15:57:54 -550.798008 0.698005 BFGS: 7473 15:57:54 -550.782510 22.119528 BFGS: 7474 15:57:54 -550.794756 0.800280 BFGS: 7475 15:57:54 -550.793146 0.432043 BFGS: 7476 15:57:54 -550.791528 0.093585 BFGS: 7477 15:57:54 -550.789900 0.446093 BFGS: 7478 15:57:54 -550.788267 0.744709 BFGS: 7479 15:57:54 -550.786638 0.892760 BFGS: 7480 15:57:54 -550.785038 0.214449 BFGS: 7481 15:57:54 -550.783411 0.469376 BFGS: 7482 15:57:54 -550.781783 0.673201 BFGS: 7483 15:57:54 -550.780170 0.421867 BFGS: 7484 15:57:54 -550.778553 0.278075 BFGS: 7485 15:57:54 -550.776926 0.542138 BFGS: 7486 15:57:54 -550.775302 0.660172 BFGS: 7487 15:57:54 -550.773686 0.572716 BFGS: 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0.496578 BFGS: 9897 15:58:30 -547.585239 3.023443 BFGS: 9898 15:58:30 -547.584337 0.654752 BFGS: 9899 15:58:30 -547.583255 0.415515 BFGS: 9900 15:58:30 -547.582169 0.265490 BFGS: 9901 15:58:30 -547.581077 0.486394 BFGS: 9902 15:58:30 -547.579988 0.579595 BFGS: 9903 15:58:30 -547.578897 0.698991 BFGS: 9904 15:58:30 -547.577814 0.543371 BFGS: 9905 15:58:30 -547.576727 0.505878 BFGS: 9906 15:58:30 -547.575224 4.446841 BFGS: 9907 15:58:30 -547.574549 0.668374 BFGS: 9908 15:58:30 -547.573469 0.399013 BFGS: 9909 15:58:30 -547.572385 0.176253 BFGS: 9910 15:58:30 -547.571295 0.455488 BFGS: 9911 15:58:30 -547.570205 0.605480 BFGS: 9912 15:58:30 -547.569126 0.127402 BFGS: 9913 15:58:30 -547.568039 0.256358 BFGS: 9914 15:58:30 -547.566954 0.159599 BFGS: 9915 15:58:31 -547.565868 0.236956 BFGS: 9916 15:58:31 -547.564777 0.558613 BFGS: 9917 15:58:31 -547.563690 0.598783 BFGS: 9918 15:58:31 -547.562314 3.742651 BFGS: 9919 15:58:31 -547.561518 0.655458 BFGS: 9920 15:58:31 -547.560439 0.404905 BFGS: 9921 15:58:31 -547.559357 0.224015 BFGS: 9922 15:58:31 -547.558268 0.472832 BFGS: 9923 15:58:31 -547.557181 0.590080 BFGS: 9924 15:58:31 -547.556103 0.258459 BFGS: 9925 15:58:31 -547.555016 0.457041 BFGS: 9926 15:58:31 -547.553929 0.576678 BFGS: 9927 15:58:31 -547.552851 0.198843 BFGS: 9928 15:58:31 -547.551764 0.440477 BFGS: 9929 15:58:31 -547.550677 0.594613 BFGS: 9930 15:58:31 -547.549601 0.180243 BFGS: 9931 15:58:31 -547.548517 0.196723 BFGS: 9932 15:58:31 -547.547172 3.514825 BFGS: 9933 15:58:31 -547.546342 0.683234 BFGS: 9934 15:58:31 -547.545265 0.409253 BFGS: 9935 15:58:31 -547.544186 0.181206 BFGS: 9936 15:58:31 -547.543099 0.454396 BFGS: 9937 15:58:31 -547.542014 0.602644 BFGS: 9938 15:58:31 -547.540939 0.112119 BFGS: 9939 15:58:31 -547.539856 0.268904 BFGS: 9940 15:58:31 -547.538773 0.280701 BFGS: 9941 15:58:31 -547.536481 7.566214 BFGS: 9942 15:58:31 -547.536601 0.690704 BFGS: 9943 15:58:31 -547.535527 0.383870 BFGS: 9944 15:58:31 -547.534449 0.094861 BFGS: 9945 15:58:31 -547.533364 0.415523 BFGS: 9946 15:58:31 -547.532278 0.638051 BFGS: 9947 15:58:31 -547.531198 0.614591 BFGS: 9948 15:58:31 -547.528431 8.952060 BFGS: 9949 15:58:31 -547.529034 0.684899 BFGS: 9950 15:58:31 -547.527961 0.381414 BFGS: 9951 15:58:31 -547.526883 0.094095 BFGS: 9952 15:58:31 -547.525800 0.417377 BFGS: 9953 15:58:31 -547.524715 0.639020 BFGS: 9954 15:58:31 -547.523635 0.613790 BFGS: 9955 15:58:31 -547.521112 8.289267 BFGS: 9956 15:58:31 -547.521474 0.682138 BFGS: 9957 15:58:31 -547.520402 0.382139 BFGS: 9958 15:58:31 -547.519325 0.101494 BFGS: 9959 15:58:31 -547.518243 0.420215 BFGS: 9960 15:58:31 -547.517159 0.634977 BFGS: 9961 15:58:31 -547.516081 0.578381 BFGS: 9962 15:58:31 -547.514784 3.260777 BFGS: 9963 15:58:31 -547.513922 0.650386 BFGS: 9964 15:58:31 -547.512849 0.410864 BFGS: 9965 15:58:31 -547.511773 0.257689 BFGS: 9966 15:58:31 -547.510692 0.482423 BFGS: 9967 15:58:31 -547.509612 0.580011 BFGS: 9968 15:58:31 -547.508534 0.596695 BFGS: 9969 15:58:31 -547.507457 0.526976 BFGS: 9970 15:58:31 -547.506380 0.515562 BFGS: 9971 15:58:31 -547.500032 15.885996 BFGS: 9972 15:58:31 -547.504221 0.695189 BFGS: 9973 15:58:31 -547.503152 0.372241 BFGS: 9974 15:58:31 -547.502078 0.064036 BFGS: 9975 15:58:31 -547.500998 0.392380 BFGS: 9976 15:58:31 -547.499915 0.653764 BFGS: 9977 15:58:31 -547.498835 0.775111 BFGS: 9978 15:58:31 -547.497769 0.343491 BFGS: 9979 15:58:31 -547.496691 0.457912 BFGS: 9980 15:58:31 -547.495613 0.552648 BFGS: 9981 15:58:32 -547.494536 0.601603 BFGS: 9982 15:58:32 -547.493462 0.532091 BFGS: 9983 15:58:32 -547.492387 0.515873 BFGS: 9984 15:58:32 -547.488766 11.024156 BFGS: 9985 15:58:32 -547.490232 0.687929 BFGS: 9986 15:58:32 -547.489164 0.375010 BFGS: 9987 15:58:32 -547.488092 0.081107 BFGS: 9988 15:58:32 -547.487014 0.402027 BFGS: 9989 15:58:32 -547.485934 0.643744 BFGS: 9990 15:58:32 -547.484858 0.695328 BFGS: 9991 15:58:32 -547.483603 3.002470 BFGS: 9992 15:58:32 -547.482711 0.637474 BFGS: 9993 15:58:32 -547.481642 0.414139 BFGS: 9994 15:58:32 -547.480570 0.306549 BFGS: 9995 15:58:32 -547.479492 0.495197 BFGS: 9996 15:58:32 -547.478417 0.567541 BFGS: 9997 15:58:32 -547.477315 1.306282 BFGS: 9998 15:58:32 -547.476270 0.592587 BFGS: 9999 15:58:32 -547.475200 0.459290 BFGS: 10000 15:58:32 -547.474115 0.878866 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.8663967196241107 eV/Angstrom Maximum stress component: 0.010160940430052307 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.16924459 0.16924459 0.16924459] [0.83075541 0.83075541 0.16924459] [0.83075541 0.16924459 0.83075541] [0.16924459 0.83075541 0.83075541] [0.16924459 0.16924459 0.83075541] [0.83075541 0.83075541 0.83075541] [0.16924459 0.83075541 0.16924459] [0.83075541 0.16924459 0.16924459] [0.66924459 0.66924459 0.66924459] [0.33075541 0.33075541 0.66924459] [0.33075541 0.66924459 0.33075541] [0.66924459 0.33075541 0.33075541] [0.66924459 0.66924459 0.33075541] [0.33075541 0.33075541 0.33075541] [0.66924459 0.33075541 0.66924459] [0.33075541 0.66924459 0.66924459]] cellpar = Cell([[2.855909774518962, -2.8890120683398517e-31, -2.760839822150732e-31], [-3.2712684788559743e-31, 2.855909774518962, 6.251374716062359e-18], [2.5719315236859966e-31, 6.251374716061946e-18, 2.855909774518962]]) forces = [[-0.86639672 -0.86639672 -0.86639672] [ 0.86639672 0.86639672 -0.86639672] [ 0.86639672 -0.86639672 0.86639672] [-0.86639672 0.86639672 0.86639672] [-0.86639672 -0.86639672 0.86639672] [ 0.86639672 0.86639672 0.86639672] [-0.86639672 0.86639672 -0.86639672] [ 0.86639672 -0.86639672 -0.86639672] [-0.86639672 -0.86639672 -0.86639672] [ 0.86639672 0.86639672 -0.86639672] [ 0.86639672 -0.86639672 0.86639672] [-0.86639672 0.86639672 0.86639672] [-0.86639672 -0.86639672 0.86639672] [ 0.86639672 0.86639672 0.86639672] [-0.86639672 0.86639672 -0.86639672] [ 0.86639672 -0.86639672 -0.86639672]] stress = [-1.01609404e-02 -1.01609404e-02 -1.01609404e-02 1.36112734e-20 1.03166855e-29 5.53693041e-47] energy per atom = -34.2171321980516 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0