element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 13:14:19 -483.160952 7.353897 BFGS: 1 13:14:19 -502.721554 4.992659 BFGS: 2 13:14:21 -519.940215 4.344846 BFGS: 3 13:14:25 -533.225918 3.846308 BFGS: 4 13:14:27 -544.488387 3.272958 BFGS: 5 13:14:29 -554.020461 2.875825 BFGS: 6 13:14:29 -567.818833 15.921700 BFGS: 7 13:14:31 -578.961059 18.976402 BFGS: 8 13:14:34 -588.137067 15.352668 BFGS: 9 13:14:38 -595.204462 10.237373 BFGS: 10 13:14:39 -601.058363 7.117159 BFGS: 11 13:14:41 -605.868414 5.083316 BFGS: 12 13:14:44 -609.978498 3.716744 BFGS: 13 13:14:44 -612.283862 2.852213 BFGS: 14 13:14:46 -613.148998 3.224826 BFGS: 15 13:14:48 -614.728459 2.781142 BFGS: 16 13:14:49 -615.202569 2.892652 BFGS: 17 13:14:51 -616.065468 2.642230 BFGS: 18 13:14:52 -616.509351 2.433347 BFGS: 19 13:14:54 -616.749292 2.445281 BFGS: 20 13:14:56 -616.924588 2.275505 BFGS: 21 13:14:57 -617.032242 2.209065 BFGS: 22 13:14:59 -617.223246 2.110839 BFGS: 23 13:15:00 -617.505945 3.073546 BFGS: 24 13:15:02 -617.862288 5.469027 BFGS: 25 13:15:06 -618.183181 7.312622 BFGS: 26 13:15:07 -618.690797 9.336952 BFGS: 27 13:15:10 -621.749171 12.304144 BFGS: 28 13:15:12 -624.377589 10.157490 BFGS: 29 13:15:13 -624.741738 5.356692 BFGS: 30 13:15:16 -625.930011 4.922231 BFGS: 31 13:15:18 -626.734539 4.333705 BFGS: 32 13:15:21 -627.413565 4.009650 BFGS: 33 13:15:23 -628.054209 3.715528 BFGS: 34 13:15:27 -628.668469 3.380188 BFGS: 35 13:15:28 -629.258040 3.051286 BFGS: 36 13:15:29 -629.822237 2.999951 BFGS: 37 13:15:30 -630.361237 2.963384 BFGS: 38 13:15:32 -630.876315 2.912715 BFGS: 39 13:15:33 -631.369768 2.852697 BFGS: 40 13:15:34 -631.844446 2.787088 BFGS: 41 13:15:35 -632.303303 2.718676 BFGS: 42 13:15:37 -632.749051 2.649427 BFGS: 43 13:15:38 -633.183986 2.580647 BFGS: 44 13:15:39 -633.609942 2.513107 BFGS: 45 13:15:41 -634.028320 2.447169 BFGS: 46 13:15:43 -634.440125 2.382904 BFGS: 47 13:15:46 -634.846035 2.320180 BFGS: 48 13:15:49 -635.246984 2.258589 BFGS: 49 13:15:52 -635.702767 2.311369 BFGS: 50 13:15:55 -636.276948 2.440396 BFGS: 51 13:15:56 -636.850045 2.508132 BFGS: 52 13:15:58 -637.411650 2.524314 BFGS: 53 13:15:59 -637.961998 2.464570 BFGS: 54 13:16:01 -638.498245 2.293553 BFGS: 55 13:16:02 -639.010210 2.024568 BFGS: 56 13:16:03 -639.479360 2.028254 BFGS: 57 13:16:05 -639.894443 2.006390 BFGS: 58 13:16:06 -640.247627 1.974441 BFGS: 59 13:16:07 -640.577057 1.939943 BFGS: 60 13:16:08 -640.895120 1.905140 BFGS: 61 13:16:10 -641.206593 1.871194 BFGS: 62 13:16:11 -641.510276 1.839276 BFGS: 63 13:16:15 -641.800776 1.810622 BFGS: 64 13:16:18 -642.079495 1.785432 BFGS: 65 13:16:20 -642.347313 1.763659 BFGS: 66 13:16:22 -642.605016 1.744979 BFGS: 67 13:16:25 -642.853337 1.728911 BFGS: 68 13:16:29 -643.092991 1.714870 BFGS: 69 13:16:32 -643.324668 1.702263 BFGS: 70 13:16:33 -643.549027 1.690661 BFGS: 71 13:16:35 -643.766693 1.679774 BFGS: 72 13:16:36 -643.978262 1.669417 BFGS: 73 13:16:36 -644.184303 1.659483 BFGS: 74 13:16:38 -644.385359 1.649915 BFGS: 75 13:16:39 -644.581937 1.640694 BFGS: 76 13:16:40 -644.774512 1.631821 BFGS: 77 13:16:43 -644.963523 1.623309 BFGS: 78 13:16:44 -645.149369 1.615180 BFGS: 79 13:16:45 -645.332416 1.607453 BFGS: 80 13:16:47 -645.512987 1.600152 BFGS: 81 13:16:49 -645.691373 1.593296 BFGS: 82 13:16:50 -645.867829 1.586901 BFGS: 83 13:16:52 -646.042578 1.580983 BFGS: 84 13:16:54 -646.215813 1.575555 BFGS: 85 13:16:57 -646.387695 1.570630 BFGS: 86 13:17:00 -646.558363 1.566220 BFGS: 87 13:17:01 -646.727926 1.562336 BFGS: 88 13:17:02 -646.896472 1.558990 BFGS: 89 13:17:03 -647.064061 1.556197 BFGS: 90 13:17:05 -647.230732 1.553970 BFGS: 91 13:17:05 -647.396500 1.552326 BFGS: 92 13:17:06 -647.561356 1.551281 BFGS: 93 13:17:06 -647.725267 1.550853 BFGS: 94 13:17:07 -647.888173 1.551058 BFGS: 95 13:17:08 -648.049992 1.551910 BFGS: 96 13:17:10 -648.210616 1.553415 BFGS: 97 13:17:11 -648.369920 1.555566 BFGS: 98 13:17:12 -648.527767 1.558330 BFGS: 99 13:17:13 -648.684027 1.561641 BFGS: 100 13:17:14 -648.838602 1.565374 BFGS: 101 13:17:15 -648.991465 1.569333 BFGS: 102 13:17:15 -649.142707 1.573232 BFGS: 103 13:17:16 -649.292562 1.576709 BFGS: 104 13:17:17 -649.441398 1.579368 BFGS: 105 13:17:18 -649.589646 1.580859 BFGS: 106 13:17:19 -649.737689 1.580967 BFGS: 107 13:17:20 -649.885770 1.579660 BFGS: 108 13:17:22 -650.033957 1.577072 BFGS: 109 13:17:23 -650.182172 1.573457 BFGS: 110 13:17:24 -650.330236 1.569118 BFGS: 111 13:17:25 -650.477924 1.564363 BFGS: 112 13:17:26 -650.625000 1.559468 BFGS: 113 13:17:27 -650.771245 1.554662 BFGS: 114 13:17:27 -650.916470 1.550125 BFGS: 115 13:17:28 -651.060522 1.545989 BFGS: 116 13:17:31 -651.203287 1.542343 BFGS: 117 13:17:35 -651.344687 1.539235 BFGS: 118 13:17:36 -651.484679 1.536684 BFGS: 119 13:17:37 -651.623245 1.534681 BFGS: 120 13:17:38 -651.760395 1.533190 BFGS: 121 13:17:39 -651.896157 1.532158 BFGS: 122 13:17:39 -652.030574 1.531509 BFGS: 123 13:17:40 -652.163703 1.531156 BFGS: 124 13:17:41 -652.295612 1.530996 BFGS: 125 13:17:41 -652.426377 1.530918 BFGS: 126 13:17:42 -652.556085 1.530807 BFGS: 127 13:17:43 -652.684832 1.530547 BFGS: 128 13:17:43 -652.812824 1.530043 BFGS: 129 13:17:45 -652.940784 1.529636 BFGS: 130 13:17:45 -653.070220 1.530442 BFGS: 131 13:17:47 -653.203369 1.533597 BFGS: 132 13:17:48 -653.364366 1.576657 BFGS: 133 13:17:48 -653.626911 1.890586 BFGS: 134 13:17:49 -654.131180 2.578307 BFGS: 135 13:17:51 -654.852475 3.293459 BFGS: 136 13:17:52 -655.538600 3.381073 BFGS: 137 13:17:53 -656.095049 2.939458 BFGS: 138 13:17:55 -656.584097 2.357702 BFGS: 139 13:17:55 -657.035669 1.888626 BFGS: 140 13:17:57 -657.448571 1.655224 BFGS: 141 13:17:58 -657.800849 1.647404 BFGS: 142 13:17:59 -658.098393 1.637671 BFGS: 143 13:17:59 -658.363885 1.628934 BFGS: 144 13:18:00 -658.613287 1.621754 BFGS: 145 13:18:01 -658.857835 1.615197 BFGS: 146 13:18:02 -659.100146 1.608221 BFGS: 147 13:18:03 -659.335924 1.599920 BFGS: 148 13:18:04 -659.559850 1.588591 BFGS: 149 13:18:05 -659.768450 1.572011 BFGS: 150 13:18:08 -659.960967 1.548306 BFGS: 151 13:18:10 -660.137768 1.516459 BFGS: 152 13:18:12 -660.299821 1.475869 BFGS: 153 13:18:13 -660.448639 1.426138 BFGS: 154 13:18:14 -660.586219 1.367180 BFGS: 155 13:18:14 -660.714808 1.299331 BFGS: 156 13:18:14 -660.836632 1.223383 BFGS: 157 13:18:15 -660.953661 1.191954 BFGS: 158 13:18:16 -661.067511 1.196174 BFGS: 159 13:18:17 -661.179435 1.200276 BFGS: 160 13:18:18 -661.290382 1.204269 BFGS: 161 13:18:19 -661.401048 1.208151 BFGS: 162 13:18:20 -661.511928 1.211916 BFGS: 163 13:18:20 -661.623357 1.215556 BFGS: 164 13:18:21 -661.735546 1.219066 BFGS: 165 13:18:22 -661.848603 1.222447 BFGS: 166 13:18:23 -661.962560 1.225702 BFGS: 167 13:18:24 -662.077384 1.228841 BFGS: 168 13:18:25 -662.192569 1.231865 BFGS: 169 13:18:26 -662.307740 1.234784 BFGS: 170 13:18:29 -662.422853 1.237620 BFGS: 171 13:18:30 -662.537838 1.240395 BFGS: 172 13:18:31 -662.652610 1.243132 BFGS: 173 13:18:32 -662.767082 1.245853 BFGS: 174 13:18:34 -662.881169 1.248579 BFGS: 175 13:18:35 -662.994794 1.251331 BFGS: 176 13:18:37 -663.107892 1.254126 BFGS: 177 13:18:39 -663.220410 1.256980 BFGS: 178 13:18:41 -663.332310 1.259907 BFGS: 179 13:18:45 -663.443565 1.262919 BFGS: 180 13:18:47 -663.554162 1.266024 BFGS: 181 13:18:48 -663.664096 1.269229 BFGS: 182 13:18:49 -663.773370 1.272540 BFGS: 183 13:18:50 -663.881994 1.275959 BFGS: 184 13:18:51 -663.989983 1.279489 BFGS: 185 13:18:52 -664.097355 1.283130 BFGS: 186 13:18:53 -664.204129 1.286881 BFGS: 187 13:18:54 -664.310327 1.290741 BFGS: 188 13:18:54 -664.415970 1.294707 BFGS: 189 13:18:55 -664.521078 1.298778 BFGS: 190 13:18:55 -664.625671 1.302949 BFGS: 191 13:18:56 -664.729768 1.307217 BFGS: 192 13:18:56 -664.833386 1.311579 BFGS: 193 13:18:57 -664.936540 1.316031 BFGS: 194 13:18:59 -665.039246 1.320568 BFGS: 195 13:19:00 -665.141515 1.325187 BFGS: 196 13:19:02 -665.243358 1.329883 BFGS: 197 13:19:02 -665.344787 1.334653 BFGS: 198 13:19:03 -665.445809 1.339492 BFGS: 199 13:19:04 -665.546432 1.344397 BFGS: 200 13:19:04 -665.646664 1.349364 BFGS: 201 13:19:05 -665.746510 1.354389 BFGS: 202 13:19:05 -665.845975 1.359468 BFGS: 203 13:19:05 -665.945064 1.364599 BFGS: 204 13:19:05 -666.043782 1.369777 BFGS: 205 13:19:05 -666.142132 1.375000 BFGS: 206 13:19:06 -666.240117 1.380263 BFGS: 207 13:19:06 -666.337741 1.385565 BFGS: 208 13:19:08 -666.435008 1.390901 BFGS: 209 13:19:10 -666.531921 1.396270 BFGS: 210 13:19:12 -666.628482 1.401668 BFGS: 211 13:19:13 -666.724696 1.407093 BFGS: 212 13:19:14 -666.820565 1.412542 BFGS: 213 13:19:15 -666.916095 1.427614 BFGS: 214 13:19:16 -667.011287 1.443301 BFGS: 215 13:19:17 -667.106148 1.458687 BFGS: 216 13:19:18 -667.200680 1.473786 BFGS: 217 13:19:19 -667.294888 1.488610 BFGS: 218 13:19:20 -667.388778 1.503173 BFGS: 219 13:19:22 -667.482354 1.517484 BFGS: 220 13:19:22 -667.575622 1.531554 BFGS: 221 13:19:23 -667.668587 1.545393 BFGS: 222 13:19:24 -667.761255 1.559011 BFGS: 223 13:19:25 -667.853633 1.572417 BFGS: 224 13:19:26 -667.945726 1.585620 BFGS: 225 13:19:27 -668.037540 1.598628 BFGS: 226 13:19:28 -668.128889 1.611421 BFGS: 227 13:19:28 -668.219697 1.623997 BFGS: 228 13:19:29 -668.309974 1.636363 BFGS: 229 13:19:30 -668.399729 1.648527 BFGS: 230 13:19:31 -668.488972 1.660494 BFGS: 231 13:19:32 -668.577712 1.672273 BFGS: 232 13:19:33 -668.665960 1.683870 BFGS: 233 13:19:35 -668.753724 1.695290 BFGS: 234 13:19:36 -668.841016 1.706540 BFGS: 235 13:19:36 -668.927844 1.717625 BFGS: 236 13:19:37 -669.014218 1.728550 BFGS: 237 13:19:38 -669.100149 1.739320 BFGS: 238 13:19:39 -669.185646 1.749942 BFGS: 239 13:19:40 -669.270719 1.760417 BFGS: 240 13:19:41 -669.355378 1.770750 BFGS: 241 13:19:42 -669.439631 1.780946 BFGS: 242 13:19:43 -669.523489 1.791008 BFGS: 243 13:19:44 -669.606962 1.800938 BFGS: 244 13:19:45 -669.690057 1.810741 BFGS: 245 13:19:46 -669.772786 1.820419 BFGS: 246 13:19:47 -669.855156 1.829976 BFGS: 247 13:19:49 -669.937177 1.839407 BFGS: 248 13:19:50 -670.018858 1.848729 BFGS: 249 13:19:51 -670.100207 1.857938 BFGS: 250 13:19:52 -670.181234 1.867036 BFGS: 251 13:19:53 -670.261946 1.876025 BFGS: 252 13:19:54 -670.342352 1.884906 BFGS: 253 13:19:55 -670.422461 1.893681 BFGS: 254 13:19:56 -670.502281 1.902353 BFGS: 255 13:19:57 -670.581819 1.910922 BFGS: 256 13:19:59 -670.661084 1.919391 BFGS: 257 13:20:00 -670.740083 1.927760 BFGS: 258 13:20:01 -670.818824 1.936029 BFGS: 259 13:20:02 -670.897315 1.944199 BFGS: 260 13:20:03 -670.975564 1.952273 BFGS: 261 13:20:04 -671.053576 1.960253 BFGS: 262 13:20:06 -671.131361 1.968140 BFGS: 263 13:20:08 -671.208924 1.975936 BFGS: 264 13:20:09 -671.286274 1.983640 BFGS: 265 13:20:10 -671.363416 1.991255 BFGS: 266 13:20:11 -671.440360 1.998780 BFGS: 267 13:20:12 -671.517110 2.006217 BFGS: 268 13:20:13 -671.593674 2.013567 BFGS: 269 13:20:13 -671.670059 2.020830 BFGS: 270 13:20:14 -671.746271 2.028008 BFGS: 271 13:20:16 -671.822317 2.035103 BFGS: 272 13:20:16 -671.898204 2.042109 BFGS: 273 13:20:17 -671.973938 2.049031 BFGS: 274 13:20:19 -672.049526 2.055868 BFGS: 275 13:20:20 -672.124973 2.062622 BFGS: 276 13:20:21 -672.200288 2.069294 BFGS: 277 13:20:23 -672.275475 2.075883 BFGS: 278 13:20:24 -672.350542 2.082390 BFGS: 279 13:20:26 -672.425493 2.088817 BFGS: 280 13:20:29 -672.500337 2.095162 BFGS: 281 13:20:29 -672.575078 2.101428 BFGS: 282 13:20:30 -672.649724 2.107613 BFGS: 283 13:20:31 -672.724280 2.113719 BFGS: 284 13:20:32 -672.798752 2.119747 BFGS: 285 13:20:33 -672.873147 2.125695 BFGS: 286 13:20:34 -672.947470 2.131564 BFGS: 287 13:20:34 -673.021728 2.137354 BFGS: 288 13:20:36 -673.095926 2.143065 BFGS: 289 13:20:36 -673.170070 2.148698 BFGS: 290 13:20:38 -673.244167 2.154253 BFGS: 291 13:20:41 -673.318222 2.159729 BFGS: 292 13:20:42 -673.392240 2.165127 BFGS: 293 13:20:43 -673.466228 2.170447 BFGS: 294 13:20:43 -673.540190 2.175689 BFGS: 295 13:20:44 -673.614133 2.180852 BFGS: 296 13:20:46 -673.688060 2.185938 BFGS: 297 13:20:46 -673.761979 2.190945 BFGS: 298 13:20:47 -673.835893 2.195874 BFGS: 299 13:20:48 -673.909807 2.200724 BFGS: 300 13:20:49 -673.983726 2.205495 BFGS: 301 13:20:49 -674.057656 2.210186 BFGS: 302 13:20:50 -674.131600 2.214797 BFGS: 303 13:20:51 -674.205563 2.219327 BFGS: 304 13:20:52 -674.279549 2.223776 BFGS: 305 13:20:53 -674.353563 2.228143 BFGS: 306 13:20:54 -674.427608 2.232427 BFGS: 307 13:20:55 -674.501689 2.236627 BFGS: 308 13:20:56 -674.575809 2.240742 BFGS: 309 13:20:57 -674.649973 2.244771 BFGS: 310 13:20:58 -674.724183 2.248713 BFGS: 311 13:20:59 -674.798443 2.252568 BFGS: 312 13:21:01 -674.872757 2.256333 BFGS: 313 13:21:03 -674.947128 2.260008 BFGS: 314 13:21:04 -675.021558 2.263591 BFGS: 315 13:21:05 -675.096051 2.267082 BFGS: 316 13:21:06 -675.170610 2.270480 BFGS: 317 13:21:07 -675.245236 2.273783 BFGS: 318 13:21:07 -675.319934 2.283426 BFGS: 319 13:21:08 -675.394705 2.295580 BFGS: 320 13:21:09 -675.469551 2.307635 BFGS: 321 13:21:10 -675.544476 2.319589 BFGS: 322 13:21:11 -675.619482 2.331442 BFGS: 323 13:21:11 -675.694570 2.343193 BFGS: 324 13:21:12 -675.769743 2.354841 BFGS: 325 13:21:13 -675.844997 2.366384 BFGS: 326 13:21:14 -675.920292 2.377754 BFGS: 327 13:21:15 -675.995559 2.388830 BFGS: 328 13:21:17 -676.070732 2.399498 BFGS: 329 13:21:18 -676.145762 2.409646 BFGS: 330 13:21:20 -676.220629 2.419205 BFGS: 331 13:21:21 -676.295340 2.428142 BFGS: 332 13:21:22 -676.369933 2.436473 BFGS: 333 13:21:23 -676.444455 2.444239 BFGS: 334 13:21:25 -676.518962 2.451506 BFGS: 335 13:21:26 -676.593505 2.458344 BFGS: 336 13:21:28 -676.668129 2.464827 BFGS: 337 13:21:29 -676.742869 2.471022 BFGS: 338 13:21:30 -676.817751 2.476992 BFGS: 339 13:21:31 -676.892797 2.482789 BFGS: 340 13:21:33 -676.968017 2.488460 BFGS: 341 13:21:35 -677.043421 2.494041 BFGS: 342 13:21:36 -677.119013 2.499564 BFGS: 343 13:21:37 -677.194796 2.505053 BFGS: 344 13:21:38 -677.270768 2.510528 BFGS: 345 13:21:38 -677.346931 2.516003 BFGS: 346 13:21:38 -677.423282 2.521489 BFGS: 347 13:21:39 -677.499822 2.526995 BFGS: 348 13:21:41 -677.576547 2.532525 BFGS: 349 13:21:43 -677.653458 2.538084 BFGS: 350 13:21:43 -677.730560 2.543675 BFGS: 351 13:21:44 -677.807865 2.549299 BFGS: 352 13:21:46 -677.885395 2.554959 BFGS: 353 13:21:46 -677.963174 2.560653 BFGS: 354 13:21:47 -678.041231 2.566379 BFGS: 355 13:21:48 -678.119592 2.572136 BFGS: 356 13:21:49 -678.198285 2.577919 BFGS: 357 13:21:50 -678.277333 2.583724 BFGS: 358 13:21:51 -678.356755 2.589548 BFGS: 359 13:21:52 -678.436568 2.595386 BFGS: 360 13:21:53 -678.516780 2.601236 BFGS: 361 13:21:54 -678.600603 2.606820 BFGS: 362 13:21:55 -678.679432 2.603726 BFGS: 363 13:21:56 -678.760498 2.609350 BFGS: 364 13:21:57 -678.841816 2.615261 BFGS: 365 13:21:58 -678.923182 2.620990 BFGS: 366 13:22:00 -679.004768 2.626655 BFGS: 367 13:22:01 -679.086536 2.632072 BFGS: 368 13:22:02 -679.168475 2.637213 BFGS: 369 13:22:03 -679.250568 2.642059 BFGS: 370 13:22:05 -679.332791 2.646606 BFGS: 371 13:22:06 -679.415123 2.650855 BFGS: 372 13:22:07 -679.497541 2.654812 BFGS: 373 13:22:08 -679.580024 2.658486 BFGS: 374 13:22:08 -679.662555 2.661884 BFGS: 375 13:22:09 -679.745119 2.665016 BFGS: 376 13:22:11 -679.827702 2.667892 BFGS: 377 13:22:12 -679.910296 2.670520 BFGS: 378 13:22:13 -679.992894 2.672909 BFGS: 379 13:22:13 -680.075494 2.675068 BFGS: 380 13:22:14 -680.158096 2.677004 BFGS: 381 13:22:15 -680.240704 2.678724 BFGS: 382 13:22:15 -680.323325 2.680234 BFGS: 383 13:22:15 -680.405970 2.681542 BFGS: 384 13:22:17 -680.488653 2.682652 BFGS: 385 13:22:19 -680.571392 2.683568 BFGS: 386 13:22:21 -680.654209 2.684296 BFGS: 387 13:22:22 -680.737126 2.684838 BFGS: 388 13:22:22 -680.820170 2.685199 BFGS: 389 13:22:23 -680.903366 2.685379 BFGS: 390 13:22:24 -680.986735 2.685382 BFGS: 391 13:22:24 -681.070294 2.685210 BFGS: 392 13:22:25 -681.154046 2.684864 BFGS: 393 13:22:26 -681.237995 2.684351 BFGS: 394 13:22:26 -681.322145 2.683677 BFGS: 395 13:22:27 -681.406501 2.682847 BFGS: 396 13:22:28 -681.491070 2.681866 BFGS: 397 13:22:29 -681.575859 2.680740 BFGS: 398 13:22:30 -681.660877 2.679473 BFGS: 399 13:22:31 -681.746131 2.678068 BFGS: 400 13:22:32 -681.831634 2.676531 BFGS: 401 13:22:33 -681.917396 2.674865 BFGS: 402 13:22:34 -682.003429 2.673073 BFGS: 403 13:22:35 -682.089749 2.671158 BFGS: 404 13:22:36 -682.176372 2.669125 BFGS: 405 13:22:37 -682.263313 2.666974 BFGS: 406 13:22:38 -682.350595 2.664709 BFGS: 407 13:22:39 -682.438237 2.662331 BFGS: 408 13:22:39 -682.526265 2.659841 BFGS: 409 13:22:40 -682.614707 2.657242 BFGS: 410 13:22:41 -682.703593 2.654532 BFGS: 411 13:22:42 -682.792958 2.651712 BFGS: 412 13:22:43 -682.882842 2.648783 BFGS: 413 13:22:45 -682.973288 2.645741 BFGS: 414 13:22:46 -683.064347 2.642586 BFGS: 415 13:22:47 -683.156077 2.639315 BFGS: 416 13:22:48 -683.248544 2.635924 BFGS: 417 13:22:49 -683.341827 2.632408 BFGS: 418 13:22:49 -683.436015 2.628761 BFGS: 419 13:22:50 -683.531215 2.624973 BFGS: 420 13:22:50 -683.627555 2.621036 BFGS: 421 13:22:51 -683.725188 2.616935 BFGS: 422 13:22:51 -683.824304 2.612653 BFGS: 423 13:22:51 -683.925141 2.608166 BFGS: 424 13:22:52 -684.028002 2.603443 BFGS: 425 13:22:53 -684.133289 2.598441 BFGS: 426 13:22:54 -684.241553 2.593101 BFGS: 427 13:22:55 -684.353586 2.587332 BFGS: 428 13:22:56 -684.470613 2.580988 BFGS: 429 13:22:57 -684.594726 2.573813 BFGS: 430 13:22:58 -684.730158 2.578343 BFGS: 431 13:22:59 -684.888780 2.687850 BFGS: 432 13:23:00 -685.158337 3.169686 BFGS: 433 13:23:01 -685.372779 3.417886 BFGS: 434 13:23:01 -685.600370 3.599021 BFGS: 435 13:23:02 -685.867212 3.832509 BFGS: 436 13:23:03 -686.197103 4.225185 BFGS: 437 13:23:04 -686.612537 4.941310 BFGS: 438 13:23:05 -686.976429 5.317340 BFGS: 439 13:23:06 -687.405279 5.743852 BFGS: 440 13:23:07 -687.888645 6.106818 BFGS: 441 13:23:08 -688.401306 6.425668 BFGS: 442 13:23:09 -688.955180 6.572668 BFGS: 443 13:23:10 -689.561660 6.422352 BFGS: 444 13:23:11 -690.199101 5.947210 BFGS: 445 13:23:12 -690.814614 5.250974 BFGS: 446 13:23:13 -691.367996 4.502380 BFGS: 447 13:23:13 -691.875780 3.956170 BFGS: 448 13:23:14 -692.382518 3.488575 BFGS: 449 13:23:15 -692.928078 3.512870 BFGS: 450 13:23:16 -693.554612 3.522740 BFGS: 451 13:23:17 -694.323709 3.510739 BFGS: 452 13:23:19 -695.321874 3.465095 BFGS: 453 13:23:20 -696.742661 3.376570 BFGS: 454 13:23:21 -697.690051 3.277756 BFGS: 455 13:23:22 -698.494101 3.146106 BFGS: 456 13:23:24 -698.877992 3.065443 BFGS: 457 13:23:25 -699.207998 2.988148 BFGS: 458 13:23:26 -699.485936 2.922580 BFGS: 459 13:23:27 -699.741445 2.865715 BFGS: 460 13:23:29 -699.978383 2.815818 BFGS: 461 13:23:30 -700.201364 2.772905 BFGS: 462 13:23:31 -700.412109 2.735625 BFGS: 463 13:23:32 -700.612716 2.703677 BFGS: 464 13:23:33 -700.804719 2.676158 BFGS: 465 13:23:34 -700.989771 2.652571 BFGS: 466 13:23:34 -701.169331 2.632208 BFGS: 467 13:23:35 -701.344795 2.614491 BFGS: 468 13:23:37 -701.517403 2.598783 BFGS: 469 13:23:39 -701.688264 2.584497 BFGS: 470 13:23:40 -701.858334 2.571037 BFGS: 471 13:23:41 -702.028422 2.557837 BFGS: 472 13:23:43 -702.199183 2.544348 BFGS: 473 13:23:43 -702.371123 2.530056 BFGS: 474 13:23:44 -702.544588 2.546506 BFGS: 475 13:23:45 -702.719767 2.566417 BFGS: 476 13:23:46 -702.896704 2.585829 BFGS: 477 13:23:46 -703.075343 2.605068 BFGS: 478 13:23:47 -703.255649 2.624508 BFGS: 479 13:23:48 -703.437918 2.644472 BFGS: 480 13:23:48 -703.623430 2.665141 BFGS: 481 13:23:49 -703.815768 2.686306 BFGS: 482 13:23:49 -703.966930 2.700026 BFGS: 483 13:23:50 -704.096949 2.701421 BFGS: 484 13:23:52 -704.223087 2.696419 BFGS: 485 13:23:53 -704.351335 2.686378 BFGS: 486 13:23:54 -704.479130 2.671313 BFGS: 487 13:23:56 -704.602000 2.651964 BFGS: 488 13:23:57 -704.716990 2.630388 BFGS: 489 13:23:59 -704.823051 2.607506 BFGS: 490 13:24:01 -704.920610 2.584140 BFGS: 491 13:24:03 -705.010985 2.560420 BFGS: 492 13:24:04 -705.096012 2.557505 BFGS: 493 13:24:06 -705.177792 2.585637 BFGS: 494 13:24:07 -705.258582 2.613329 BFGS: 495 13:24:07 -705.340738 2.640356 BFGS: 496 13:24:08 -705.426731 2.666370 BFGS: 497 13:24:09 -705.519133 2.690838 BFGS: 498 13:24:09 -705.620592 2.712902 BFGS: 499 13:24:09 -705.733678 2.731291 BFGS: 500 13:24:10 -705.859004 2.744034 BFGS: 501 13:24:11 -705.975390 2.748251 BFGS: 502 13:24:11 -706.087566 2.745663 BFGS: 503 13:24:13 -706.197635 2.737020 BFGS: 504 13:24:14 -706.306494 2.723271 BFGS: 505 13:24:15 -706.414385 2.704822 BFGS: 506 13:24:16 -706.521466 2.682005 BFGS: 507 13:24:17 -706.628113 2.654733 BFGS: 508 13:24:18 -706.735205 2.622797 BFGS: 509 13:24:19 -706.844287 2.585684 BFGS: 510 13:24:20 -706.957861 2.542690 BFGS: 511 13:24:21 -707.079822 2.491991 BFGS: 512 13:24:22 -707.206676 2.435038 BFGS: 513 13:24:23 -707.335690 2.374900 BFGS: 514 13:24:23 -707.474342 2.310723 BFGS: 515 13:24:24 -707.629493 2.242118 BFGS: 516 13:24:24 -707.806125 2.170370 BFGS: 517 13:24:25 -708.006091 2.098171 BFGS: 518 13:24:26 -708.227247 2.029194 BFGS: 519 13:24:27 -708.464560 1.966299 BFGS: 520 13:24:28 -708.712272 1.910796 BFGS: 521 13:24:30 -708.965919 1.862209 BFGS: 522 13:24:32 -709.211654 1.821039 BFGS: 523 13:24:33 -709.442165 1.785918 BFGS: 524 13:24:34 -709.656523 1.754552 BFGS: 525 13:24:35 -709.859269 1.724275 BFGS: 526 13:24:35 -710.052581 1.693116 BFGS: 527 13:24:37 -710.237465 1.659339 BFGS: 528 13:24:38 -710.414958 1.620512 BFGS: 529 13:24:40 -710.588116 1.571572 BFGS: 530 13:24:41 -710.762662 1.504609 BFGS: 531 13:24:41 -710.953670 1.399392 BFGS: 532 13:24:42 -711.150996 1.558562 BFGS: 533 13:24:43 -711.369390 1.692174 BFGS: 534 13:24:43 -711.543094 1.589190 BFGS: 535 13:24:44 -711.706300 1.391242 BFGS: 536 13:24:45 -711.871879 1.015181 BFGS: 537 13:24:46 -712.001454 0.836492 BFGS: 538 13:24:47 -712.199140 0.894362 BFGS: 539 13:24:48 -712.317951 0.919150 BFGS: 540 13:24:49 -712.424507 0.934260 BFGS: 541 13:24:51 -712.525144 0.939664 BFGS: 542 13:24:51 -712.620478 0.940167 BFGS: 543 13:24:51 -712.711813 0.929804 BFGS: 544 13:24:53 -712.800790 0.906911 BFGS: 545 13:24:53 -712.894275 0.859164 BFGS: 546 13:24:55 -713.005274 0.768900 BFGS: 547 13:24:57 -713.145714 0.631163 BFGS: 548 13:24:57 -713.302960 0.634152 BFGS: 549 13:24:58 -713.446415 0.639543 BFGS: 550 13:24:59 -713.527974 0.644895 BFGS: 551 13:25:01 -713.584278 0.636009 BFGS: 552 13:25:02 -713.619965 0.623632 BFGS: 553 13:25:02 -713.649761 0.602154 BFGS: 554 13:25:03 -713.673402 0.579376 BFGS: 555 13:25:04 -713.694152 0.557002 BFGS: 556 13:25:05 -713.712469 0.535334 BFGS: 557 13:25:06 -713.729275 0.514452 BFGS: 558 13:25:07 -713.745262 0.494073 BFGS: 559 13:25:08 -713.760784 0.474029 BFGS: 560 13:25:09 -713.775973 0.454135 BFGS: 561 13:25:10 -713.790914 0.434254 BFGS: 562 13:25:11 -713.805751 0.414256 BFGS: 563 13:25:12 -713.820744 0.394047 BFGS: 564 13:25:12 -713.836230 0.373563 BFGS: 565 13:25:13 -713.852550 0.352760 BFGS: 566 13:25:14 -713.869962 0.344463 BFGS: 567 13:25:15 -713.888633 0.368210 BFGS: 568 13:25:16 -713.908719 0.393163 BFGS: 569 13:25:17 -713.928143 0.411840 BFGS: 570 13:25:17 -713.942185 0.419116 BFGS: 571 13:25:18 -713.954302 0.437809 BFGS: 572 13:25:19 -713.961316 0.430878 BFGS: 573 13:25:20 -713.971138 0.490490 BFGS: 574 13:25:20 -713.974205 0.472203 BFGS: 575 13:25:21 -713.980146 0.479149 BFGS: 576 13:25:22 -713.983145 0.489196 BFGS: 577 13:25:24 -713.988820 0.496238 BFGS: 578 13:25:25 -713.997851 0.544912 BFGS: 579 13:25:26 -714.015360 0.596606 BFGS: 580 13:25:27 -714.033158 0.608029 BFGS: 581 13:25:27 -714.050024 0.596014 BFGS: 582 13:25:28 -714.065360 0.571695 BFGS: 583 13:25:31 -714.078935 0.540516 BFGS: 584 13:25:32 -714.090655 0.505047 BFGS: 585 13:25:33 -714.100474 0.466549 BFGS: 586 13:25:33 -714.108369 0.425703 BFGS: 587 13:25:35 -714.114331 0.426383 BFGS: 588 13:25:36 -714.118392 0.438769 BFGS: 589 13:25:38 -714.120715 0.454017 BFGS: 590 13:25:39 -714.121636 0.462551 BFGS: 591 13:25:39 -714.122542 0.481472 BFGS: 592 13:25:40 -714.122862 0.485605 BFGS: 593 13:25:40 -714.123384 0.492163 BFGS: 594 13:25:42 -714.123507 0.489765 BFGS: 595 13:25:43 -714.124659 0.468797 BFGS: 596 13:25:43 -714.126075 0.450595 BFGS: 597 13:25:44 -714.129906 0.416478 BFGS: 598 13:25:45 -714.135684 0.385420 BFGS: 599 13:25:46 -714.141655 0.367541 BFGS: 600 13:25:47 -714.147957 0.356649 BFGS: 601 13:25:48 -714.154368 0.350283 BFGS: 602 13:25:49 -714.160588 0.347286 BFGS: 603 13:25:49 -714.166283 0.347056 BFGS: 604 13:25:50 -714.171123 0.349289 BFGS: 605 13:25:51 -714.174789 0.353916 BFGS: 606 13:25:52 -714.176972 0.361215 BFGS: 607 13:25:53 -714.177520 0.366451 BFGS: 608 13:25:54 -714.177734 0.369771 BFGS: 609 13:25:55 -714.177911 0.377997 BFGS: 610 13:25:56 -714.177931 0.379414 BFGS: 611 13:25:56 -714.177947 0.380871 BFGS: 612 13:25:57 -714.177952 0.381211 BFGS: 613 13:25:58 -714.177970 0.382549 BFGS: 614 13:25:58 -714.177996 0.384069 BFGS: 615 13:25:59 -714.178045 0.385816 BFGS: 616 13:26:00 -714.178168 0.388360 BFGS: 617 13:26:01 -714.178448 0.391401 BFGS: 618 13:26:01 -714.179127 0.394854 BFGS: 619 13:26:02 -714.180771 0.397888 BFGS: 620 13:26:03 -714.184817 0.398444 BFGS: 621 13:26:04 -714.194627 0.391303 BFGS: 622 13:26:05 -714.212231 0.372093 BFGS: 623 13:26:06 -714.235440 0.345024 BFGS: 624 13:26:07 -714.264126 0.311374 BFGS: 625 13:26:08 -714.287836 0.284773 BFGS: 626 13:26:09 -714.308079 0.284991 BFGS: 627 13:26:10 -714.325688 0.278579 BFGS: 628 13:26:11 -714.340990 0.268091 BFGS: 629 13:26:12 -714.354140 0.255062 BFGS: 630 13:26:13 -714.365229 0.240493 BFGS: 631 13:26:14 -714.374324 0.225087 BFGS: 632 13:26:16 -714.381486 0.209383 BFGS: 633 13:26:17 -714.386792 0.193841 BFGS: 634 13:26:19 -714.390353 0.183410 BFGS: 635 13:26:20 -714.392386 0.188942 BFGS: 636 13:26:21 -714.393190 0.197048 BFGS: 637 13:26:22 -714.393521 0.213424 BFGS: 638 13:26:22 -714.393536 0.214915 BFGS: 639 13:26:23 -714.393608 0.223696 BFGS: 640 13:26:23 -714.393646 0.226108 BFGS: 641 13:26:24 -714.393822 0.231328 BFGS: 642 13:26:25 -714.394192 0.237499 BFGS: 643 13:26:25 -714.395130 0.245437 BFGS: 644 13:26:26 -714.397492 0.254684 BFGS: 645 13:26:27 -714.403353 0.262573 BFGS: 646 13:26:28 -714.414932 0.260481 BFGS: 647 13:26:29 -714.431304 0.244199 BFGS: 648 13:26:31 -714.452780 0.216051 BFGS: 649 13:26:32 -714.478455 0.178106 BFGS: 650 13:26:32 -714.504982 0.114634 BFGS: 651 13:26:33 -714.515058 0.102411 BFGS: 652 13:26:34 -714.517737 0.097223 BFGS: 653 13:26:35 -714.518926 0.095925 BFGS: 654 13:26:36 -714.519243 0.096741 BFGS: 655 13:26:37 -714.519297 0.097204 BFGS: 656 13:26:38 -714.519320 0.097202 BFGS: 657 13:26:38 -714.519330 0.096949 BFGS: 658 13:26:39 -714.519336 0.096580 BFGS: 659 13:26:40 -714.519338 0.096352 BFGS: 660 13:26:41 -714.519340 0.096027 BFGS: 661 13:26:41 -714.519340 0.096005 BFGS: 662 13:26:43 -714.519340 0.095950 BFGS: 663 13:26:43 -714.519340 0.095914 BFGS: 664 13:26:45 -714.519341 0.095834 BFGS: 665 13:26:46 -714.519344 0.095717 BFGS: 666 13:26:46 -714.519350 0.095510 BFGS: 667 13:26:46 -714.519368 0.095151 BFGS: 668 13:26:48 -714.519413 0.094487 BFGS: 669 13:26:48 -714.519529 0.093201 BFGS: 670 13:26:49 -714.519831 0.090577 BFGS: 671 13:26:51 -714.520590 0.085044 BFGS: 672 13:26:52 -714.522395 0.073446 BFGS: 673 13:26:53 -714.525165 0.084521 BFGS: 674 13:26:53 -714.528123 0.084841 BFGS: 675 13:26:54 -714.531167 0.077284 BFGS: 676 13:26:55 -714.534046 0.063237 BFGS: 677 13:26:55 -714.536425 0.043327 BFGS: 678 13:26:56 -714.537892 0.017171 BFGS: 679 13:26:57 -714.538111 0.002288 BFGS: 680 13:26:58 -714.538120 0.001055 BFGS: 681 13:26:59 -714.538122 0.000051 BFGS: 682 13:27:00 -714.538122 0.000014 BFGS: 683 13:27:01 -714.538122 0.000005 BFGS: 684 13:27:02 -714.538122 0.000002 BFGS: 685 13:27:02 -714.538122 0.000000 BFGS: 686 13:27:03 -714.538122 0.000000 BFGS: 687 13:27:04 -714.538122 0.000000 BFGS: 688 13:27:05 -714.538122 0.000000 BFGS: 689 13:27:07 -714.538122 0.000000 Minimization converged after 689 steps. Maximum force component: 5.983277893972795e-09 eV/Angstrom Maximum stress component: 1.2318703261859248e-10 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.52366192e-34 6.09898241e-01 9.62162642e-02] [5.40163164e-34 3.90101759e-01 9.62162642e-02] [0.00000000e+00 6.09898241e-01 9.03783736e-01] [2.70457740e-34 3.90101759e-01 9.03783736e-01] [5.00000000e-01 1.09898241e-01 5.96216264e-01] [5.00000000e-01 8.90101759e-01 5.96216264e-01] [5.00000000e-01 1.09898241e-01 4.03783736e-01] [5.00000000e-01 8.90101759e-01 4.03783736e-01] [6.97762061e-01 9.11137341e-01 1.94349764e-16] [3.02237939e-01 8.88626593e-02 1.94349764e-16] [3.02237939e-01 9.11137341e-01 1.94349764e-16] [6.97762061e-01 8.88626593e-02 1.94349764e-16] [1.97762061e-01 4.11137341e-01 5.00000000e-01] [8.02237939e-01 5.88862659e-01 5.00000000e-01] [8.02237939e-01 4.11137341e-01 5.00000000e-01] [1.97762061e-01 5.88862659e-01 5.00000000e-01] [9.44842010e-01 0.00000000e+00 3.59642523e-01] [5.51579902e-02 0.00000000e+00 3.59642523e-01] [5.51579902e-02 0.00000000e+00 6.40357477e-01] [9.44842010e-01 0.00000000e+00 6.40357477e-01] [4.44842010e-01 5.00000000e-01 8.59642523e-01] [5.55157990e-01 5.00000000e-01 8.59642523e-01] [5.55157990e-01 5.00000000e-01 1.40357477e-01] [4.44842010e-01 5.00000000e-01 1.40357477e-01] [2.84083472e-01 4.12065473e-01 8.27278820e-01] [7.15916528e-01 5.87934527e-01 8.27278820e-01] [7.15916528e-01 4.12065473e-01 1.72721180e-01] [2.84083472e-01 5.87934527e-01 1.72721180e-01] [7.84083472e-01 9.12065473e-01 3.27278820e-01] [2.15916528e-01 8.79345266e-02 3.27278820e-01] [2.15916528e-01 9.12065473e-01 6.72721180e-01] [7.84083472e-01 8.79345266e-02 6.72721180e-01] [7.15916528e-01 5.87934527e-01 1.72721180e-01] [2.84083472e-01 4.12065473e-01 1.72721180e-01] [2.84083472e-01 5.87934527e-01 8.27278820e-01] [7.15916528e-01 4.12065473e-01 8.27278820e-01] [2.15916528e-01 8.79345266e-02 6.72721180e-01] [7.84083472e-01 9.12065473e-01 6.72721180e-01] [7.84083472e-01 8.79345266e-02 3.27278820e-01] [2.15916528e-01 9.12065473e-01 3.27278820e-01] [3.83698783e-01 3.56603574e-01 9.01479882e-01] [6.16301217e-01 6.43396426e-01 9.01479882e-01] [6.16301217e-01 3.56603574e-01 9.85201180e-02] [3.83698783e-01 6.43396426e-01 9.85201180e-02] [8.83698783e-01 8.56603574e-01 4.01479882e-01] [1.16301217e-01 1.43396426e-01 4.01479882e-01] [1.16301217e-01 8.56603574e-01 5.98520118e-01] [8.83698783e-01 1.43396426e-01 5.98520118e-01] [6.16301217e-01 6.43396426e-01 9.85201180e-02] [3.83698783e-01 3.56603574e-01 9.85201180e-02] [3.83698783e-01 6.43396426e-01 9.01479882e-01] [6.16301217e-01 3.56603574e-01 9.01479882e-01] [1.16301217e-01 1.43396426e-01 5.98520118e-01] [8.83698783e-01 8.56603574e-01 5.98520118e-01] [8.83698783e-01 1.43396426e-01 4.01479882e-01] [1.16301217e-01 8.56603574e-01 4.01479882e-01] [2.80448690e-01 3.34795201e-01 6.49339971e-01] [7.19551310e-01 6.65204799e-01 6.49339971e-01] [7.19551310e-01 3.34795201e-01 3.50660029e-01] [2.80448690e-01 6.65204799e-01 3.50660029e-01] [7.80448690e-01 8.34795201e-01 1.49339971e-01] [2.19551310e-01 1.65204799e-01 1.49339971e-01] [2.19551310e-01 8.34795201e-01 8.50660029e-01] [7.80448690e-01 1.65204799e-01 8.50660029e-01] [7.19551310e-01 6.65204799e-01 3.50660029e-01] [2.80448690e-01 3.34795201e-01 3.50660029e-01] [2.80448690e-01 6.65204799e-01 6.49339971e-01] [7.19551310e-01 3.34795201e-01 6.49339971e-01] [2.19551310e-01 1.65204799e-01 8.50660029e-01] [7.80448690e-01 8.34795201e-01 8.50660029e-01] [7.80448690e-01 1.65204799e-01 1.49339971e-01] [2.19551310e-01 8.34795201e-01 1.49339971e-01] [4.29679562e-01 1.87182049e-01 8.67880068e-01] [5.70320438e-01 8.12817951e-01 8.67880068e-01] [5.70320438e-01 1.87182049e-01 1.32119932e-01] [4.29679562e-01 8.12817951e-01 1.32119932e-01] [9.29679562e-01 6.87182049e-01 3.67880068e-01] [7.03204382e-02 3.12817951e-01 3.67880068e-01] [7.03204382e-02 6.87182049e-01 6.32119932e-01] [9.29679562e-01 3.12817951e-01 6.32119932e-01] [5.70320438e-01 8.12817951e-01 1.32119932e-01] [4.29679562e-01 1.87182049e-01 1.32119932e-01] [4.29679562e-01 8.12817951e-01 8.67880068e-01] [5.70320438e-01 1.87182049e-01 8.67880068e-01] [7.03204382e-02 3.12817951e-01 6.32119932e-01] [9.29679562e-01 6.87182049e-01 6.32119932e-01] [9.29679562e-01 3.12817951e-01 3.67880068e-01] [7.03204382e-02 6.87182049e-01 3.67880068e-01] [3.09422882e-01 1.60731682e-01 5.97395204e-01] [6.90577118e-01 8.39268318e-01 5.97395204e-01] [6.90577118e-01 1.60731682e-01 4.02604796e-01] [3.09422882e-01 8.39268318e-01 4.02604796e-01] [8.09422882e-01 6.60731682e-01 9.73952040e-02] [1.90577118e-01 3.39268318e-01 9.73952040e-02] [1.90577118e-01 6.60731682e-01 9.02604796e-01] [8.09422882e-01 3.39268318e-01 9.02604796e-01] [6.90577118e-01 8.39268318e-01 4.02604796e-01] [3.09422882e-01 1.60731682e-01 4.02604796e-01] [3.09422882e-01 8.39268318e-01 5.97395204e-01] [6.90577118e-01 1.60731682e-01 5.97395204e-01] [1.90577118e-01 3.39268318e-01 9.02604796e-01] [8.09422882e-01 6.60731682e-01 9.02604796e-01] [8.09422882e-01 3.39268318e-01 9.73952040e-02] [1.90577118e-01 6.60731682e-01 9.73952040e-02] [3.99939585e-01 9.41928699e-02 6.97244498e-01] [6.00060415e-01 9.05807130e-01 6.97244498e-01] [6.00060415e-01 9.41928699e-02 3.02755502e-01] [3.99939585e-01 9.05807130e-01 3.02755502e-01] [8.99939585e-01 5.94192870e-01 1.97244498e-01] [1.00060415e-01 4.05807130e-01 1.97244498e-01] [1.00060415e-01 5.94192870e-01 8.02755502e-01] [8.99939585e-01 4.05807130e-01 8.02755502e-01] [6.00060415e-01 9.05807130e-01 3.02755502e-01] [3.99939585e-01 9.41928699e-02 3.02755502e-01] [3.99939585e-01 9.05807130e-01 6.97244498e-01] [6.00060415e-01 9.41928699e-02 6.97244498e-01] [1.00060415e-01 4.05807130e-01 8.02755502e-01] [8.99939585e-01 5.94192870e-01 8.02755502e-01] [8.99939585e-01 4.05807130e-01 1.97244498e-01] [1.00060415e-01 5.94192870e-01 1.97244498e-01]] cellpar = Cell([[13.509638012269845, 0.0, 0.0], [0.0, 8.78163546137973, -1.86509328566541e-32], [0.0, 1.975105424571808e-31, 8.03170915180656]]) forces = [[ 0.00000000e+00 -1.25705497e-09 -3.62871875e-10] [ 0.00000000e+00 1.25705497e-09 -3.62871875e-10] [ 0.00000000e+00 -1.25705497e-09 3.62871875e-10] [ 0.00000000e+00 1.25705497e-09 3.62871875e-10] [ 0.00000000e+00 -1.25705497e-09 -3.62871875e-10] [ 0.00000000e+00 1.25705497e-09 -3.62871875e-10] [ 0.00000000e+00 -1.25705497e-09 3.62871875e-10] [ 0.00000000e+00 1.25705497e-09 3.62871875e-10] [ 1.21874399e-10 -9.72021214e-11 -7.91987669e-31] [-1.21874399e-10 9.72021214e-11 -2.06443350e-43] [-1.21874399e-10 -9.72021214e-11 2.06443350e-43] [ 1.21874399e-10 9.72021214e-11 -2.06443350e-43] [ 1.21874399e-10 -9.72021214e-11 -3.95993834e-31] [-1.21874399e-10 9.72021214e-11 -2.06443350e-43] [-1.21874399e-10 -9.72021214e-11 2.06443350e-43] [ 1.21874399e-10 9.72021214e-11 -2.06443350e-43] [ 4.35330271e-09 3.05062955e-41 1.24052969e-09] [-4.35330271e-09 3.05062955e-41 1.24052969e-09] [-4.35330271e-09 -3.05062955e-41 -1.24052969e-09] [ 4.35330271e-09 -3.05062955e-41 -1.24052969e-09] [ 4.35330271e-09 3.05062955e-41 1.24052969e-09] [-4.35330271e-09 -8.65936112e-31 1.24052969e-09] [-4.35330271e-09 8.65936112e-31 -1.24052969e-09] [ 4.35330271e-09 -3.05062955e-41 -1.24052969e-09] [ 5.82888331e-09 5.20039678e-10 1.51415601e-09] [-5.82888331e-09 -5.20039678e-10 1.51415601e-09] [-5.82888331e-09 5.20039678e-10 -1.51415601e-09] [ 5.82888331e-09 -5.20039678e-10 -1.51415601e-09] [ 5.82888331e-09 5.20039678e-10 1.51415601e-09] [-5.82888331e-09 -5.20039678e-10 1.51415601e-09] [-5.82888331e-09 5.20039678e-10 -1.51415601e-09] [ 5.82888331e-09 -5.20039678e-10 -1.51415601e-09] [-5.82888331e-09 -5.20039678e-10 -1.51415601e-09] [ 5.82888331e-09 5.20039678e-10 -1.51415601e-09] [ 5.82888331e-09 -5.20039678e-10 1.51415601e-09] [-5.82888331e-09 5.20039678e-10 1.51415601e-09] [-5.82888331e-09 -5.20039678e-10 -1.51415601e-09] [ 5.82888331e-09 5.20039678e-10 -1.51415601e-09] [ 5.82888331e-09 -5.20039678e-10 1.51415601e-09] [-5.82888331e-09 5.20039678e-10 1.51415601e-09] [-3.23579788e-09 1.77607790e-10 3.75640373e-10] [ 3.23579788e-09 -1.77607790e-10 3.75640373e-10] [ 3.23579788e-09 1.77607790e-10 -3.75640373e-10] [-3.23579788e-09 -1.77607790e-10 -3.75640373e-10] [-3.23579788e-09 1.77607790e-10 3.75640373e-10] [ 3.23579788e-09 -1.77607790e-10 3.75640373e-10] [ 3.23579788e-09 1.77607790e-10 -3.75640373e-10] [-3.23579788e-09 -1.77607790e-10 -3.75640373e-10] [ 3.23579788e-09 -1.77607790e-10 -3.75640373e-10] [-3.23579788e-09 1.77607790e-10 -3.75640373e-10] [-3.23579788e-09 -1.77607790e-10 3.75640373e-10] [ 3.23579788e-09 1.77607790e-10 3.75640373e-10] [ 3.23579788e-09 -1.77607790e-10 -3.75640373e-10] [-3.23579788e-09 1.77607790e-10 -3.75640373e-10] [-3.23579788e-09 -1.77607790e-10 3.75640373e-10] [ 3.23579788e-09 1.77607790e-10 3.75640373e-10] [-1.61307517e-09 1.68480388e-09 5.98327789e-09] [ 1.61307517e-09 -1.68480388e-09 5.98327789e-09] [ 1.61307517e-09 1.68480388e-09 -5.98327789e-09] [-1.61307517e-09 -1.68480388e-09 -5.98327789e-09] [-1.61307517e-09 1.68480388e-09 5.98327789e-09] [ 1.61307517e-09 -1.68480388e-09 5.98327789e-09] [ 1.61307517e-09 1.68480388e-09 -5.98327789e-09] [-1.61307517e-09 -1.68480388e-09 -5.98327789e-09] [ 1.61307517e-09 -1.68480388e-09 -5.98327789e-09] [-1.61307517e-09 1.68480388e-09 -5.98327789e-09] [-1.61307517e-09 -1.68480388e-09 5.98327789e-09] [ 1.61307517e-09 1.68480388e-09 5.98327789e-09] [ 1.61307517e-09 -1.68480388e-09 -5.98327789e-09] [-1.61307517e-09 1.68480388e-09 -5.98327789e-09] [-1.61307517e-09 -1.68480388e-09 5.98327789e-09] [ 1.61307517e-09 1.68480388e-09 5.98327789e-09] [-1.20768961e-09 -6.95489732e-10 -9.04146549e-11] [ 1.20768961e-09 6.95489732e-10 -9.04146549e-11] [ 1.20768961e-09 -6.95489732e-10 9.04146549e-11] [-1.20768961e-09 6.95489732e-10 9.04146549e-11] [-1.20768961e-09 -6.95489732e-10 -9.04146549e-11] [ 1.20768961e-09 6.95489732e-10 -9.04146549e-11] [ 1.20768961e-09 -6.95489732e-10 9.04146549e-11] [-1.20768961e-09 6.95489732e-10 9.04146549e-11] [ 1.20768961e-09 6.95489732e-10 9.04146549e-11] [-1.20768961e-09 -6.95489732e-10 9.04146549e-11] [-1.20768961e-09 6.95489732e-10 -9.04146549e-11] [ 1.20768961e-09 -6.95489732e-10 -9.04146549e-11] [ 1.20768961e-09 6.95489732e-10 9.04146549e-11] [-1.20768961e-09 -6.95489732e-10 9.04146549e-11] [-1.20768961e-09 6.95489732e-10 -9.04146549e-11] [ 1.20768961e-09 -6.95489732e-10 -9.04146549e-11] [ 4.79025486e-10 -3.17959978e-10 -1.04172622e-09] [-4.79025486e-10 3.17959978e-10 -1.04172622e-09] [-4.79025486e-10 -3.17959978e-10 1.04172622e-09] [ 4.79025486e-10 3.17959978e-10 1.04172622e-09] [ 4.79025486e-10 -3.17959978e-10 -1.04172622e-09] [-4.79025486e-10 3.17959978e-10 -1.04172622e-09] [-4.79025486e-10 -3.17959978e-10 1.04172622e-09] [ 4.79025486e-10 3.17959978e-10 1.04172622e-09] [-4.79025486e-10 3.17959978e-10 1.04172622e-09] [ 4.79025486e-10 -3.17959978e-10 1.04172622e-09] [ 4.79025486e-10 3.17959978e-10 -1.04172622e-09] [-4.79025486e-10 -3.17959978e-10 -1.04172622e-09] [-4.79025486e-10 3.17959978e-10 1.04172622e-09] [ 4.79025486e-10 -3.17959978e-10 1.04172622e-09] [ 4.79025486e-10 3.17959978e-10 -1.04172622e-09] [-4.79025486e-10 -3.17959978e-10 -1.04172622e-09] [ 6.90658281e-10 5.02560216e-11 -1.64092227e-09] [-6.90658281e-10 -5.02560216e-11 -1.64092227e-09] [-6.90658281e-10 5.02560216e-11 1.64092227e-09] [ 6.90658281e-10 -5.02560216e-11 1.64092227e-09] [ 6.90658281e-10 5.02560216e-11 -1.64092227e-09] [-6.90658281e-10 -5.02560216e-11 -1.64092227e-09] [-6.90658281e-10 5.02560216e-11 1.64092227e-09] [ 6.90658281e-10 -5.02560216e-11 1.64092227e-09] [-6.90658281e-10 -5.02560216e-11 1.64092227e-09] [ 6.90658281e-10 5.02560216e-11 1.64092227e-09] [ 6.90658281e-10 -5.02560216e-11 -1.64092227e-09] [-6.90658281e-10 5.02560216e-11 -1.64092227e-09] [-6.90658281e-10 -5.02560216e-11 1.64092227e-09] [ 6.90658281e-10 5.02560216e-11 1.64092227e-09] [ 6.90658281e-10 -5.02560216e-11 -1.64092227e-09] [-6.90658281e-10 5.02560216e-11 -1.64092227e-09]] stress = [-4.52260385e-12 -4.91048028e-11 1.23187033e-10 -5.59225620e-33 0.00000000e+00 0.00000000e+00] energy per atom = -5.954484350745564 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0