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_002 ==== 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 16:56:52 -483.160952 7.3539 BFGS: 1 16:56:52 -502.721554 4.9927 BFGS: 2 16:56:53 -519.940215 4.3448 BFGS: 3 16:56:53 -533.225918 3.8463 BFGS: 4 16:56:53 -544.488387 3.2730 BFGS: 5 16:56:53 -554.020461 2.8758 BFGS: 6 16:56:53 -567.818833 15.9217 BFGS: 7 16:56:53 -578.961059 18.9764 BFGS: 8 16:56:53 -588.137067 15.3527 BFGS: 9 16:56:53 -595.204462 10.2374 BFGS: 10 16:56:53 -601.058363 7.1172 BFGS: 11 16:56:53 -605.868414 5.0833 BFGS: 12 16:56:53 -609.978498 3.7167 BFGS: 13 16:56:53 -612.283862 2.8522 BFGS: 14 16:56:53 -613.148998 3.2248 BFGS: 15 16:56:53 -614.728459 2.7811 BFGS: 16 16:56:53 -615.202569 2.8927 BFGS: 17 16:56:53 -616.065468 2.6422 BFGS: 18 16:56:54 -616.509351 2.4333 BFGS: 19 16:56:54 -616.749292 2.4453 BFGS: 20 16:56:54 -616.924588 2.2755 BFGS: 21 16:56:54 -617.032242 2.2091 BFGS: 22 16:56:54 -617.223246 2.1108 BFGS: 23 16:56:54 -617.505945 3.0735 BFGS: 24 16:56:54 -617.862288 5.4690 BFGS: 25 16:56:54 -618.183181 7.3126 BFGS: 26 16:56:54 -618.690797 9.3370 BFGS: 27 16:56:54 -621.749171 12.3041 BFGS: 28 16:56:55 -624.377589 10.1575 BFGS: 29 16:56:55 -624.741738 5.3567 BFGS: 30 16:56:55 -625.930011 4.9222 BFGS: 31 16:56:55 -626.734539 4.3337 BFGS: 32 16:56:56 -627.413565 4.0097 BFGS: 33 16:56:56 -628.054209 3.7155 BFGS: 34 16:56:56 -628.668469 3.3802 BFGS: 35 16:56:56 -629.258040 3.0513 BFGS: 36 16:56:56 -629.822237 3.0000 BFGS: 37 16:56:56 -630.361237 2.9634 BFGS: 38 16:56:56 -630.876315 2.9127 BFGS: 39 16:56:57 -631.369768 2.8527 BFGS: 40 16:56:57 -631.844446 2.7871 BFGS: 41 16:56:57 -632.303303 2.7187 BFGS: 42 16:56:57 -632.749051 2.6494 BFGS: 43 16:56:57 -633.183986 2.5806 BFGS: 44 16:56:57 -633.609942 2.5131 BFGS: 45 16:56:57 -634.028320 2.4472 BFGS: 46 16:56:57 -634.440125 2.3829 BFGS: 47 16:56:58 -634.846035 2.3202 BFGS: 48 16:56:58 -635.246984 2.2586 BFGS: 49 16:56:58 -635.702767 2.3114 BFGS: 50 16:56:58 -636.276948 2.4404 BFGS: 51 16:56:58 -636.850045 2.5081 BFGS: 52 16:56:58 -637.411650 2.5243 BFGS: 53 16:56:58 -637.961998 2.4646 BFGS: 54 16:56:58 -638.498245 2.2936 BFGS: 55 16:56:59 -639.010210 2.0246 BFGS: 56 16:56:59 -639.479360 2.0283 BFGS: 57 16:56:59 -639.894443 2.0064 BFGS: 58 16:56:59 -640.247627 1.9744 BFGS: 59 16:56:59 -640.577057 1.9399 BFGS: 60 16:56:59 -640.895120 1.9051 BFGS: 61 16:56:59 -641.206593 1.8712 BFGS: 62 16:57:00 -641.510276 1.8393 BFGS: 63 16:57:00 -641.800776 1.8106 BFGS: 64 16:57:00 -642.079495 1.7854 BFGS: 65 16:57:00 -642.347313 1.7637 BFGS: 66 16:57:00 -642.605016 1.7450 BFGS: 67 16:57:00 -642.853337 1.7289 BFGS: 68 16:57:00 -643.092991 1.7149 BFGS: 69 16:57:00 -643.324668 1.7023 BFGS: 70 16:57:00 -643.549027 1.6907 BFGS: 71 16:57:00 -643.766693 1.6798 BFGS: 72 16:57:01 -643.978262 1.6694 BFGS: 73 16:57:01 -644.184303 1.6595 BFGS: 74 16:57:01 -644.385359 1.6499 BFGS: 75 16:57:01 -644.581937 1.6407 BFGS: 76 16:57:01 -644.774512 1.6318 BFGS: 77 16:57:02 -644.963523 1.6233 BFGS: 78 16:57:02 -645.149369 1.6152 BFGS: 79 16:57:02 -645.332416 1.6075 BFGS: 80 16:57:02 -645.512987 1.6002 BFGS: 81 16:57:02 -645.691373 1.5933 BFGS: 82 16:57:02 -645.867829 1.5869 BFGS: 83 16:57:02 -646.042578 1.5810 BFGS: 84 16:57:02 -646.215813 1.5756 BFGS: 85 16:57:02 -646.387695 1.5706 BFGS: 86 16:57:02 -646.558363 1.5662 BFGS: 87 16:57:03 -646.727926 1.5623 BFGS: 88 16:57:03 -646.896472 1.5590 BFGS: 89 16:57:03 -647.064061 1.5562 BFGS: 90 16:57:03 -647.230732 1.5540 BFGS: 91 16:57:03 -647.396500 1.5523 BFGS: 92 16:57:03 -647.561356 1.5513 BFGS: 93 16:57:03 -647.725267 1.5509 BFGS: 94 16:57:03 -647.888173 1.5511 BFGS: 95 16:57:04 -648.049992 1.5519 BFGS: 96 16:57:04 -648.210616 1.5534 BFGS: 97 16:57:04 -648.369920 1.5556 BFGS: 98 16:57:04 -648.527767 1.5583 BFGS: 99 16:57:04 -648.684027 1.5616 BFGS: 100 16:57:04 -648.838602 1.5654 BFGS: 101 16:57:04 -648.991465 1.5693 BFGS: 102 16:57:04 -649.142707 1.5732 BFGS: 103 16:57:05 -649.292562 1.5767 BFGS: 104 16:57:05 -649.441398 1.5794 BFGS: 105 16:57:05 -649.589646 1.5809 BFGS: 106 16:57:05 -649.737689 1.5810 BFGS: 107 16:57:05 -649.885770 1.5797 BFGS: 108 16:57:05 -650.033957 1.5771 BFGS: 109 16:57:05 -650.182172 1.5735 BFGS: 110 16:57:05 -650.330236 1.5691 BFGS: 111 16:57:06 -650.477924 1.5644 BFGS: 112 16:57:06 -650.625000 1.5595 BFGS: 113 16:57:06 -650.771245 1.5547 BFGS: 114 16:57:06 -650.916470 1.5501 BFGS: 115 16:57:06 -651.060522 1.5460 BFGS: 116 16:57:06 -651.203287 1.5423 BFGS: 117 16:57:06 -651.344687 1.5392 BFGS: 118 16:57:06 -651.484679 1.5367 BFGS: 119 16:57:06 -651.623245 1.5347 BFGS: 120 16:57:07 -651.760395 1.5332 BFGS: 121 16:57:07 -651.896157 1.5322 BFGS: 122 16:57:07 -652.030574 1.5315 BFGS: 123 16:57:07 -652.163703 1.5312 BFGS: 124 16:57:07 -652.295612 1.5310 BFGS: 125 16:57:07 -652.426377 1.5309 BFGS: 126 16:57:07 -652.556085 1.5308 BFGS: 127 16:57:07 -652.684832 1.5305 BFGS: 128 16:57:07 -652.812824 1.5300 BFGS: 129 16:57:08 -652.940784 1.5296 BFGS: 130 16:57:08 -653.070220 1.5304 BFGS: 131 16:57:08 -653.203369 1.5336 BFGS: 132 16:57:08 -653.364366 1.5767 BFGS: 133 16:57:08 -653.626911 1.8906 BFGS: 134 16:57:08 -654.131180 2.5783 BFGS: 135 16:57:08 -654.852475 3.2935 BFGS: 136 16:57:08 -655.538600 3.3811 BFGS: 137 16:57:09 -656.095049 2.9395 BFGS: 138 16:57:09 -656.584097 2.3577 BFGS: 139 16:57:09 -657.035669 1.8886 BFGS: 140 16:57:09 -657.448571 1.6552 BFGS: 141 16:57:09 -657.800849 1.6474 BFGS: 142 16:57:09 -658.098393 1.6377 BFGS: 143 16:57:09 -658.363885 1.6289 BFGS: 144 16:57:09 -658.613287 1.6218 BFGS: 145 16:57:09 -658.857835 1.6152 BFGS: 146 16:57:10 -659.100146 1.6082 BFGS: 147 16:57:10 -659.335924 1.5999 BFGS: 148 16:57:10 -659.559850 1.5886 BFGS: 149 16:57:10 -659.768450 1.5720 BFGS: 150 16:57:10 -659.960967 1.5483 BFGS: 151 16:57:10 -660.137768 1.5165 BFGS: 152 16:57:10 -660.299821 1.4759 BFGS: 153 16:57:10 -660.448639 1.4261 BFGS: 154 16:57:11 -660.586219 1.3672 BFGS: 155 16:57:11 -660.714808 1.2993 BFGS: 156 16:57:11 -660.836632 1.2234 BFGS: 157 16:57:11 -660.953661 1.1920 BFGS: 158 16:57:11 -661.067511 1.1962 BFGS: 159 16:57:11 -661.179435 1.2003 BFGS: 160 16:57:11 -661.290382 1.2043 BFGS: 161 16:57:11 -661.401048 1.2082 BFGS: 162 16:57:12 -661.511928 1.2119 BFGS: 163 16:57:12 -661.623357 1.2156 BFGS: 164 16:57:12 -661.735546 1.2191 BFGS: 165 16:57:12 -661.848603 1.2224 BFGS: 166 16:57:12 -661.962560 1.2257 BFGS: 167 16:57:12 -662.077384 1.2288 BFGS: 168 16:57:13 -662.192569 1.2319 BFGS: 169 16:57:13 -662.307740 1.2348 BFGS: 170 16:57:13 -662.422853 1.2376 BFGS: 171 16:57:13 -662.537838 1.2404 BFGS: 172 16:57:13 -662.652610 1.2431 BFGS: 173 16:57:13 -662.767082 1.2459 BFGS: 174 16:57:14 -662.881169 1.2486 BFGS: 175 16:57:14 -662.994794 1.2513 BFGS: 176 16:57:14 -663.107892 1.2541 BFGS: 177 16:57:14 -663.220410 1.2570 BFGS: 178 16:57:14 -663.332310 1.2599 BFGS: 179 16:57:14 -663.443565 1.2629 BFGS: 180 16:57:15 -663.554162 1.2660 BFGS: 181 16:57:15 -663.664096 1.2692 BFGS: 182 16:57:15 -663.773370 1.2725 BFGS: 183 16:57:15 -663.881994 1.2760 BFGS: 184 16:57:15 -663.989983 1.2795 BFGS: 185 16:57:15 -664.097355 1.2831 BFGS: 186 16:57:16 -664.204129 1.2869 BFGS: 187 16:57:16 -664.310327 1.2907 BFGS: 188 16:57:16 -664.415970 1.2947 BFGS: 189 16:57:16 -664.521078 1.2988 BFGS: 190 16:57:16 -664.625671 1.3029 BFGS: 191 16:57:16 -664.729768 1.3072 BFGS: 192 16:57:16 -664.833386 1.3116 BFGS: 193 16:57:17 -664.936540 1.3160 BFGS: 194 16:57:17 -665.039246 1.3206 BFGS: 195 16:57:17 -665.141515 1.3252 BFGS: 196 16:57:17 -665.243358 1.3299 BFGS: 197 16:57:17 -665.344787 1.3347 BFGS: 198 16:57:17 -665.445809 1.3395 BFGS: 199 16:57:18 -665.546432 1.3444 BFGS: 200 16:57:18 -665.646664 1.3494 BFGS: 201 16:57:18 -665.746510 1.3544 BFGS: 202 16:57:18 -665.845975 1.3595 BFGS: 203 16:57:18 -665.945064 1.3646 BFGS: 204 16:57:18 -666.043782 1.3698 BFGS: 205 16:57:19 -666.142132 1.3750 BFGS: 206 16:57:19 -666.240117 1.3803 BFGS: 207 16:57:19 -666.337741 1.3856 BFGS: 208 16:57:19 -666.435008 1.3909 BFGS: 209 16:57:19 -666.531921 1.3963 BFGS: 210 16:57:20 -666.628482 1.4017 BFGS: 211 16:57:20 -666.724696 1.4071 BFGS: 212 16:57:20 -666.820565 1.4125 BFGS: 213 16:57:20 -666.916095 1.4276 BFGS: 214 16:57:20 -667.011287 1.4433 BFGS: 215 16:57:20 -667.106148 1.4587 BFGS: 216 16:57:21 -667.200680 1.4738 BFGS: 217 16:57:21 -667.294888 1.4886 BFGS: 218 16:57:21 -667.388778 1.5032 BFGS: 219 16:57:21 -667.482354 1.5175 BFGS: 220 16:57:21 -667.575622 1.5316 BFGS: 221 16:57:21 -667.668587 1.5454 BFGS: 222 16:57:21 -667.761255 1.5590 BFGS: 223 16:57:21 -667.853633 1.5724 BFGS: 224 16:57:22 -667.945726 1.5856 BFGS: 225 16:57:22 -668.037540 1.5986 BFGS: 226 16:57:22 -668.128889 1.6114 BFGS: 227 16:57:22 -668.219697 1.6240 BFGS: 228 16:57:22 -668.309974 1.6364 BFGS: 229 16:57:22 -668.399729 1.6485 BFGS: 230 16:57:22 -668.488972 1.6605 BFGS: 231 16:57:23 -668.577712 1.6723 BFGS: 232 16:57:23 -668.665960 1.6839 BFGS: 233 16:57:23 -668.753724 1.6953 BFGS: 234 16:57:23 -668.841016 1.7065 BFGS: 235 16:57:23 -668.927844 1.7176 BFGS: 236 16:57:23 -669.014218 1.7285 BFGS: 237 16:57:23 -669.100149 1.7393 BFGS: 238 16:57:24 -669.185646 1.7499 BFGS: 239 16:57:24 -669.270719 1.7604 BFGS: 240 16:57:24 -669.355378 1.7708 BFGS: 241 16:57:24 -669.439631 1.7809 BFGS: 242 16:57:24 -669.523489 1.7910 BFGS: 243 16:57:24 -669.606962 1.8009 BFGS: 244 16:57:24 -669.690057 1.8107 BFGS: 245 16:57:25 -669.772786 1.8204 BFGS: 246 16:57:25 -669.855156 1.8300 BFGS: 247 16:57:25 -669.937177 1.8394 BFGS: 248 16:57:25 -670.018858 1.8487 BFGS: 249 16:57:25 -670.100207 1.8579 BFGS: 250 16:57:25 -670.181234 1.8670 BFGS: 251 16:57:26 -670.261946 1.8760 BFGS: 252 16:57:26 -670.342352 1.8849 BFGS: 253 16:57:26 -670.422461 1.8937 BFGS: 254 16:57:26 -670.502281 1.9024 BFGS: 255 16:57:26 -670.581819 1.9109 BFGS: 256 16:57:26 -670.661084 1.9194 BFGS: 257 16:57:26 -670.740083 1.9278 BFGS: 258 16:57:26 -670.818824 1.9360 BFGS: 259 16:57:27 -670.897315 1.9442 BFGS: 260 16:57:27 -670.975564 1.9523 BFGS: 261 16:57:27 -671.053576 1.9603 BFGS: 262 16:57:27 -671.131361 1.9681 BFGS: 263 16:57:27 -671.208924 1.9759 BFGS: 264 16:57:27 -671.286274 1.9836 BFGS: 265 16:57:27 -671.363416 1.9913 BFGS: 266 16:57:28 -671.440360 1.9988 BFGS: 267 16:57:28 -671.517110 2.0062 BFGS: 268 16:57:28 -671.593674 2.0136 BFGS: 269 16:57:28 -671.670059 2.0208 BFGS: 270 16:57:28 -671.746271 2.0280 BFGS: 271 16:57:28 -671.822317 2.0351 BFGS: 272 16:57:28 -671.898204 2.0421 BFGS: 273 16:57:29 -671.973938 2.0490 BFGS: 274 16:57:29 -672.049526 2.0559 BFGS: 275 16:57:29 -672.124973 2.0626 BFGS: 276 16:57:29 -672.200288 2.0693 BFGS: 277 16:57:29 -672.275475 2.0759 BFGS: 278 16:57:29 -672.350542 2.0824 BFGS: 279 16:57:29 -672.425493 2.0888 BFGS: 280 16:57:29 -672.500337 2.0952 BFGS: 281 16:57:30 -672.575078 2.1014 BFGS: 282 16:57:30 -672.649724 2.1076 BFGS: 283 16:57:30 -672.724280 2.1137 BFGS: 284 16:57:30 -672.798752 2.1197 BFGS: 285 16:57:30 -672.873147 2.1257 BFGS: 286 16:57:30 -672.947470 2.1316 BFGS: 287 16:57:30 -673.021728 2.1374 BFGS: 288 16:57:31 -673.095926 2.1431 BFGS: 289 16:57:31 -673.170070 2.1487 BFGS: 290 16:57:31 -673.244167 2.1543 BFGS: 291 16:57:31 -673.318222 2.1597 BFGS: 292 16:57:31 -673.392240 2.1651 BFGS: 293 16:57:31 -673.466228 2.1704 BFGS: 294 16:57:31 -673.540190 2.1757 BFGS: 295 16:57:31 -673.614133 2.1809 BFGS: 296 16:57:32 -673.688060 2.1859 BFGS: 297 16:57:32 -673.761979 2.1909 BFGS: 298 16:57:32 -673.835893 2.1959 BFGS: 299 16:57:32 -673.909807 2.2007 BFGS: 300 16:57:32 -673.983726 2.2055 BFGS: 301 16:57:32 -674.057656 2.2102 BFGS: 302 16:57:33 -674.131600 2.2148 BFGS: 303 16:57:33 -674.205563 2.2193 BFGS: 304 16:57:33 -674.279549 2.2238 BFGS: 305 16:57:33 -674.353563 2.2281 BFGS: 306 16:57:33 -674.427608 2.2324 BFGS: 307 16:57:33 -674.501689 2.2366 BFGS: 308 16:57:33 -674.575809 2.2407 BFGS: 309 16:57:34 -674.649973 2.2448 BFGS: 310 16:57:34 -674.724183 2.2487 BFGS: 311 16:57:34 -674.798443 2.2526 BFGS: 312 16:57:34 -674.872757 2.2563 BFGS: 313 16:57:34 -674.947128 2.2600 BFGS: 314 16:57:34 -675.021558 2.2636 BFGS: 315 16:57:35 -675.096051 2.2671 BFGS: 316 16:57:35 -675.170610 2.2705 BFGS: 317 16:57:35 -675.245236 2.2738 BFGS: 318 16:57:35 -675.319934 2.2834 BFGS: 319 16:57:35 -675.394705 2.2956 BFGS: 320 16:57:35 -675.469551 2.3076 BFGS: 321 16:57:36 -675.544476 2.3196 BFGS: 322 16:57:36 -675.619482 2.3314 BFGS: 323 16:57:36 -675.694570 2.3432 BFGS: 324 16:57:36 -675.769743 2.3548 BFGS: 325 16:57:36 -675.844997 2.3664 BFGS: 326 16:57:36 -675.920292 2.3778 BFGS: 327 16:57:36 -675.995559 2.3888 BFGS: 328 16:57:37 -676.070732 2.3995 BFGS: 329 16:57:37 -676.145762 2.4096 BFGS: 330 16:57:37 -676.220629 2.4192 BFGS: 331 16:57:37 -676.295340 2.4281 BFGS: 332 16:57:37 -676.369933 2.4365 BFGS: 333 16:57:37 -676.444455 2.4442 BFGS: 334 16:57:38 -676.518962 2.4515 BFGS: 335 16:57:38 -676.593505 2.4583 BFGS: 336 16:57:38 -676.668129 2.4648 BFGS: 337 16:57:38 -676.742869 2.4710 BFGS: 338 16:57:38 -676.817751 2.4770 BFGS: 339 16:57:38 -676.892797 2.4828 BFGS: 340 16:57:39 -676.968017 2.4885 BFGS: 341 16:57:39 -677.043421 2.4940 BFGS: 342 16:57:39 -677.119013 2.4996 BFGS: 343 16:57:39 -677.194796 2.5051 BFGS: 344 16:57:39 -677.270768 2.5105 BFGS: 345 16:57:39 -677.346931 2.5160 BFGS: 346 16:57:40 -677.423282 2.5215 BFGS: 347 16:57:40 -677.499822 2.5270 BFGS: 348 16:57:40 -677.576547 2.5325 BFGS: 349 16:57:40 -677.653458 2.5381 BFGS: 350 16:57:40 -677.730560 2.5437 BFGS: 351 16:57:40 -677.807865 2.5493 BFGS: 352 16:57:41 -677.885395 2.5550 BFGS: 353 16:57:41 -677.963174 2.5607 BFGS: 354 16:57:41 -678.041231 2.5664 BFGS: 355 16:57:41 -678.119592 2.5721 BFGS: 356 16:57:41 -678.198285 2.5779 BFGS: 357 16:57:41 -678.277333 2.5837 BFGS: 358 16:57:42 -678.356755 2.5895 BFGS: 359 16:57:42 -678.436568 2.5954 BFGS: 360 16:57:42 -678.516780 2.6012 BFGS: 361 16:57:42 -678.600603 2.6068 BFGS: 362 16:57:42 -678.679432 2.6037 BFGS: 363 16:57:42 -678.760498 2.6094 BFGS: 364 16:57:43 -678.841816 2.6153 BFGS: 365 16:57:43 -678.923182 2.6210 BFGS: 366 16:57:43 -679.004768 2.6267 BFGS: 367 16:57:43 -679.086536 2.6321 BFGS: 368 16:57:43 -679.168475 2.6372 BFGS: 369 16:57:43 -679.250568 2.6421 BFGS: 370 16:57:43 -679.332791 2.6466 BFGS: 371 16:57:44 -679.415123 2.6509 BFGS: 372 16:57:44 -679.497541 2.6548 BFGS: 373 16:57:44 -679.580024 2.6585 BFGS: 374 16:57:44 -679.662555 2.6619 BFGS: 375 16:57:44 -679.745119 2.6650 BFGS: 376 16:57:44 -679.827702 2.6679 BFGS: 377 16:57:45 -679.910296 2.6705 BFGS: 378 16:57:45 -679.992894 2.6729 BFGS: 379 16:57:45 -680.075494 2.6751 BFGS: 380 16:57:45 -680.158096 2.6770 BFGS: 381 16:57:45 -680.240704 2.6787 BFGS: 382 16:57:45 -680.323325 2.6802 BFGS: 383 16:57:46 -680.405970 2.6815 BFGS: 384 16:57:46 -680.488653 2.6827 BFGS: 385 16:57:46 -680.571392 2.6836 BFGS: 386 16:57:46 -680.654209 2.6843 BFGS: 387 16:57:46 -680.737126 2.6848 BFGS: 388 16:57:46 -680.820170 2.6852 BFGS: 389 16:57:47 -680.903366 2.6854 BFGS: 390 16:57:47 -680.986735 2.6854 BFGS: 391 16:57:47 -681.070294 2.6852 BFGS: 392 16:57:47 -681.154046 2.6849 BFGS: 393 16:57:47 -681.237995 2.6844 BFGS: 394 16:57:47 -681.322145 2.6837 BFGS: 395 16:57:47 -681.406501 2.6828 BFGS: 396 16:57:47 -681.491070 2.6819 BFGS: 397 16:57:47 -681.575859 2.6807 BFGS: 398 16:57:47 -681.660877 2.6795 BFGS: 399 16:57:48 -681.746131 2.6781 BFGS: 400 16:57:48 -681.831634 2.6765 BFGS: 401 16:57:48 -681.917396 2.6749 BFGS: 402 16:57:48 -682.003429 2.6731 BFGS: 403 16:57:48 -682.089749 2.6712 BFGS: 404 16:57:48 -682.176372 2.6691 BFGS: 405 16:57:48 -682.263313 2.6670 BFGS: 406 16:57:48 -682.350595 2.6647 BFGS: 407 16:57:49 -682.438237 2.6623 BFGS: 408 16:57:49 -682.526265 2.6598 BFGS: 409 16:57:49 -682.614707 2.6572 BFGS: 410 16:57:49 -682.703593 2.6545 BFGS: 411 16:57:49 -682.792958 2.6517 BFGS: 412 16:57:49 -682.882842 2.6488 BFGS: 413 16:57:50 -682.973288 2.6457 BFGS: 414 16:57:50 -683.064347 2.6426 BFGS: 415 16:57:50 -683.156077 2.6393 BFGS: 416 16:57:50 -683.248544 2.6359 BFGS: 417 16:57:50 -683.341827 2.6324 BFGS: 418 16:57:50 -683.436015 2.6288 BFGS: 419 16:57:50 -683.531215 2.6250 BFGS: 420 16:57:51 -683.627555 2.6210 BFGS: 421 16:57:51 -683.725188 2.6169 BFGS: 422 16:57:51 -683.824304 2.6127 BFGS: 423 16:57:51 -683.925141 2.6082 BFGS: 424 16:57:51 -684.028002 2.6034 BFGS: 425 16:57:52 -684.133289 2.5984 BFGS: 426 16:57:52 -684.241553 2.5931 BFGS: 427 16:57:52 -684.353586 2.5873 BFGS: 428 16:57:52 -684.470613 2.5810 BFGS: 429 16:57:52 -684.594726 2.5738 BFGS: 430 16:57:52 -684.730158 2.5783 BFGS: 431 16:57:53 -684.888780 2.6878 BFGS: 432 16:57:53 -685.158337 3.1697 BFGS: 433 16:57:53 -685.372779 3.4179 BFGS: 434 16:57:53 -685.600370 3.5990 BFGS: 435 16:57:53 -685.867212 3.8325 BFGS: 436 16:57:53 -686.197103 4.2252 BFGS: 437 16:57:54 -686.612537 4.9413 BFGS: 438 16:57:54 -686.976429 5.3173 BFGS: 439 16:57:54 -687.405279 5.7439 BFGS: 440 16:57:54 -687.888645 6.1068 BFGS: 441 16:57:54 -688.401306 6.4257 BFGS: 442 16:57:54 -688.955180 6.5727 BFGS: 443 16:57:54 -689.561660 6.4224 BFGS: 444 16:57:55 -690.199101 5.9472 BFGS: 445 16:57:55 -690.814614 5.2510 BFGS: 446 16:57:55 -691.367996 4.5024 BFGS: 447 16:57:55 -691.875780 3.9562 BFGS: 448 16:57:55 -692.382518 3.4886 BFGS: 449 16:57:55 -692.928078 3.5129 BFGS: 450 16:57:55 -693.554612 3.5227 BFGS: 451 16:57:55 -694.323709 3.5107 BFGS: 452 16:57:55 -695.321874 3.4651 BFGS: 453 16:57:55 -696.742661 3.3766 BFGS: 454 16:57:55 -697.690051 3.2778 BFGS: 455 16:57:55 -698.494101 3.1461 BFGS: 456 16:57:56 -698.877992 3.0654 BFGS: 457 16:57:56 -699.207998 2.9881 BFGS: 458 16:57:56 -699.485936 2.9226 BFGS: 459 16:57:56 -699.741445 2.8657 BFGS: 460 16:57:56 -699.978383 2.8158 BFGS: 461 16:57:56 -700.201364 2.7729 BFGS: 462 16:57:56 -700.412109 2.7356 BFGS: 463 16:57:56 -700.612716 2.7037 BFGS: 464 16:57:56 -700.804719 2.6762 BFGS: 465 16:57:56 -700.989771 2.6526 BFGS: 466 16:57:56 -701.169331 2.6322 BFGS: 467 16:57:56 -701.344795 2.6145 BFGS: 468 16:57:56 -701.517403 2.5988 BFGS: 469 16:57:56 -701.688264 2.5845 BFGS: 470 16:57:56 -701.858334 2.5710 BFGS: 471 16:57:56 -702.028422 2.5578 BFGS: 472 16:57:56 -702.199183 2.5443 BFGS: 473 16:57:56 -702.371123 2.5301 BFGS: 474 16:57:56 -702.544588 2.5465 BFGS: 475 16:57:56 -702.719767 2.5664 BFGS: 476 16:57:56 -702.896704 2.5858 BFGS: 477 16:57:56 -703.075343 2.6051 BFGS: 478 16:57:56 -703.255649 2.6245 BFGS: 479 16:57:56 -703.437918 2.6445 BFGS: 480 16:57:56 -703.623430 2.6651 BFGS: 481 16:57:57 -703.815768 2.6863 BFGS: 482 16:57:57 -703.966930 2.7000 BFGS: 483 16:57:57 -704.096949 2.7014 BFGS: 484 16:57:57 -704.223087 2.6964 BFGS: 485 16:57:57 -704.351335 2.6864 BFGS: 486 16:57:57 -704.479130 2.6713 BFGS: 487 16:57:57 -704.602000 2.6520 BFGS: 488 16:57:57 -704.716990 2.6304 BFGS: 489 16:57:57 -704.823051 2.6075 BFGS: 490 16:57:57 -704.920610 2.5841 BFGS: 491 16:57:57 -705.010985 2.5604 BFGS: 492 16:57:57 -705.096012 2.5575 BFGS: 493 16:57:57 -705.177792 2.5856 BFGS: 494 16:57:57 -705.258582 2.6133 BFGS: 495 16:57:57 -705.340738 2.6404 BFGS: 496 16:57:57 -705.426731 2.6664 BFGS: 497 16:57:57 -705.519133 2.6908 BFGS: 498 16:57:57 -705.620592 2.7129 BFGS: 499 16:57:57 -705.733678 2.7313 BFGS: 500 16:57:57 -705.859004 2.7440 BFGS: 501 16:57:57 -705.975390 2.7483 BFGS: 502 16:57:57 -706.087566 2.7457 BFGS: 503 16:57:57 -706.197635 2.7370 BFGS: 504 16:57:57 -706.306494 2.7233 BFGS: 505 16:57:57 -706.414385 2.7048 BFGS: 506 16:57:57 -706.521466 2.6820 BFGS: 507 16:57:57 -706.628113 2.6547 BFGS: 508 16:57:58 -706.735205 2.6228 BFGS: 509 16:57:58 -706.844287 2.5857 BFGS: 510 16:57:58 -706.957861 2.5427 BFGS: 511 16:57:58 -707.079822 2.4920 BFGS: 512 16:57:58 -707.206676 2.4350 BFGS: 513 16:57:58 -707.335690 2.3749 BFGS: 514 16:57:58 -707.474342 2.3107 BFGS: 515 16:57:58 -707.629493 2.2421 BFGS: 516 16:57:58 -707.806125 2.1704 BFGS: 517 16:57:58 -708.006091 2.0982 BFGS: 518 16:57:58 -708.227247 2.0292 BFGS: 519 16:57:58 -708.464560 1.9663 BFGS: 520 16:57:58 -708.712272 1.9108 BFGS: 521 16:57:58 -708.965919 1.8622 BFGS: 522 16:57:58 -709.211654 1.8210 BFGS: 523 16:57:58 -709.442165 1.7859 BFGS: 524 16:57:58 -709.656523 1.7546 BFGS: 525 16:57:58 -709.859269 1.7243 BFGS: 526 16:57:58 -710.052581 1.6931 BFGS: 527 16:57:58 -710.237465 1.6593 BFGS: 528 16:57:58 -710.414958 1.6205 BFGS: 529 16:57:58 -710.588116 1.5716 BFGS: 530 16:57:58 -710.762662 1.5046 BFGS: 531 16:57:58 -710.953670 1.3994 BFGS: 532 16:57:58 -711.150996 1.5586 BFGS: 533 16:57:58 -711.369390 1.6922 BFGS: 534 16:57:58 -711.543094 1.5892 BFGS: 535 16:57:58 -711.706300 1.3912 BFGS: 536 16:57:59 -711.871879 1.0152 BFGS: 537 16:57:59 -712.001454 0.8365 BFGS: 538 16:57:59 -712.199140 0.8944 BFGS: 539 16:57:59 -712.317951 0.9191 BFGS: 540 16:57:59 -712.424507 0.9343 BFGS: 541 16:57:59 -712.525144 0.9397 BFGS: 542 16:57:59 -712.620478 0.9402 BFGS: 543 16:57:59 -712.711813 0.9298 BFGS: 544 16:57:59 -712.800790 0.9069 BFGS: 545 16:57:59 -712.894275 0.8592 BFGS: 546 16:57:59 -713.005274 0.7689 BFGS: 547 16:57:59 -713.145714 0.6312 BFGS: 548 16:57:59 -713.302960 0.6342 BFGS: 549 16:57:59 -713.446415 0.6395 BFGS: 550 16:57:59 -713.527974 0.6449 BFGS: 551 16:57:59 -713.584278 0.6360 BFGS: 552 16:57:59 -713.619965 0.6236 BFGS: 553 16:57:59 -713.649761 0.6022 BFGS: 554 16:57:59 -713.673402 0.5794 BFGS: 555 16:57:59 -713.694152 0.5570 BFGS: 556 16:57:59 -713.712469 0.5353 BFGS: 557 16:57:59 -713.729275 0.5145 BFGS: 558 16:57:59 -713.745262 0.4941 BFGS: 559 16:57:59 -713.760784 0.4740 BFGS: 560 16:57:59 -713.775973 0.4541 BFGS: 561 16:57:59 -713.790914 0.4343 BFGS: 562 16:57:59 -713.805751 0.4143 BFGS: 563 16:58:00 -713.820744 0.3940 BFGS: 564 16:58:00 -713.836230 0.3736 BFGS: 565 16:58:00 -713.852550 0.3528 BFGS: 566 16:58:00 -713.869962 0.3445 BFGS: 567 16:58:00 -713.888633 0.3682 BFGS: 568 16:58:00 -713.908719 0.3932 BFGS: 569 16:58:00 -713.928143 0.4118 BFGS: 570 16:58:00 -713.942185 0.4191 BFGS: 571 16:58:00 -713.954302 0.4378 BFGS: 572 16:58:00 -713.961316 0.4309 BFGS: 573 16:58:00 -713.971138 0.4905 BFGS: 574 16:58:00 -713.974205 0.4722 BFGS: 575 16:58:00 -713.980146 0.4791 BFGS: 576 16:58:00 -713.983145 0.4892 BFGS: 577 16:58:00 -713.988820 0.4962 BFGS: 578 16:58:00 -713.997851 0.5449 BFGS: 579 16:58:00 -714.015360 0.5966 BFGS: 580 16:58:00 -714.033158 0.6080 BFGS: 581 16:58:00 -714.050024 0.5960 BFGS: 582 16:58:00 -714.065360 0.5717 BFGS: 583 16:58:00 -714.078935 0.5405 BFGS: 584 16:58:00 -714.090655 0.5050 BFGS: 585 16:58:01 -714.100474 0.4665 BFGS: 586 16:58:01 -714.108369 0.4257 BFGS: 587 16:58:01 -714.114331 0.4264 BFGS: 588 16:58:01 -714.118392 0.4388 BFGS: 589 16:58:01 -714.120715 0.4540 BFGS: 590 16:58:01 -714.121636 0.4626 BFGS: 591 16:58:01 -714.122542 0.4815 BFGS: 592 16:58:01 -714.122862 0.4856 BFGS: 593 16:58:01 -714.123384 0.4922 BFGS: 594 16:58:01 -714.123507 0.4898 BFGS: 595 16:58:01 -714.124659 0.4688 BFGS: 596 16:58:01 -714.126075 0.4506 BFGS: 597 16:58:01 -714.129906 0.4165 BFGS: 598 16:58:01 -714.135684 0.3854 BFGS: 599 16:58:01 -714.141655 0.3675 BFGS: 600 16:58:01 -714.147957 0.3566 BFGS: 601 16:58:01 -714.154368 0.3503 BFGS: 602 16:58:01 -714.160588 0.3473 BFGS: 603 16:58:01 -714.166283 0.3471 BFGS: 604 16:58:01 -714.171123 0.3493 BFGS: 605 16:58:01 -714.174789 0.3539 BFGS: 606 16:58:01 -714.176972 0.3612 BFGS: 607 16:58:01 -714.177520 0.3665 BFGS: 608 16:58:02 -714.177734 0.3698 BFGS: 609 16:58:02 -714.177911 0.3780 BFGS: 610 16:58:02 -714.177931 0.3794 BFGS: 611 16:58:02 -714.177947 0.3809 BFGS: 612 16:58:02 -714.177952 0.3812 BFGS: 613 16:58:02 -714.177970 0.3825 BFGS: 614 16:58:02 -714.177996 0.3841 BFGS: 615 16:58:02 -714.178045 0.3858 BFGS: 616 16:58:02 -714.178168 0.3884 BFGS: 617 16:58:02 -714.178448 0.3914 BFGS: 618 16:58:02 -714.179127 0.3949 BFGS: 619 16:58:02 -714.180771 0.3979 BFGS: 620 16:58:02 -714.184817 0.3984 BFGS: 621 16:58:02 -714.194627 0.3913 BFGS: 622 16:58:02 -714.212231 0.3721 BFGS: 623 16:58:02 -714.235440 0.3450 BFGS: 624 16:58:02 -714.264126 0.3114 BFGS: 625 16:58:02 -714.287836 0.2848 BFGS: 626 16:58:02 -714.308079 0.2850 BFGS: 627 16:58:02 -714.325688 0.2786 BFGS: 628 16:58:02 -714.340990 0.2681 BFGS: 629 16:58:02 -714.354140 0.2551 BFGS: 630 16:58:02 -714.365229 0.2405 BFGS: 631 16:58:03 -714.374324 0.2251 BFGS: 632 16:58:03 -714.381486 0.2094 BFGS: 633 16:58:03 -714.386792 0.1938 BFGS: 634 16:58:03 -714.390353 0.1834 BFGS: 635 16:58:03 -714.392386 0.1889 BFGS: 636 16:58:03 -714.393190 0.1970 BFGS: 637 16:58:03 -714.393521 0.2134 BFGS: 638 16:58:03 -714.393536 0.2149 BFGS: 639 16:58:03 -714.393608 0.2237 BFGS: 640 16:58:03 -714.393646 0.2261 BFGS: 641 16:58:03 -714.393822 0.2313 BFGS: 642 16:58:03 -714.394192 0.2375 BFGS: 643 16:58:03 -714.395130 0.2454 BFGS: 644 16:58:03 -714.397492 0.2547 BFGS: 645 16:58:03 -714.403353 0.2626 BFGS: 646 16:58:03 -714.414932 0.2605 BFGS: 647 16:58:03 -714.431304 0.2442 BFGS: 648 16:58:03 -714.452780 0.2161 BFGS: 649 16:58:03 -714.478455 0.1781 BFGS: 650 16:58:03 -714.504982 0.1146 BFGS: 651 16:58:03 -714.515058 0.1024 BFGS: 652 16:58:04 -714.517737 0.0972 BFGS: 653 16:58:04 -714.518926 0.0959 BFGS: 654 16:58:04 -714.519243 0.0967 BFGS: 655 16:58:04 -714.519297 0.0972 BFGS: 656 16:58:04 -714.519320 0.0972 BFGS: 657 16:58:04 -714.519330 0.0969 BFGS: 658 16:58:04 -714.519336 0.0966 BFGS: 659 16:58:04 -714.519338 0.0964 BFGS: 660 16:58:04 -714.519340 0.0960 BFGS: 661 16:58:04 -714.519340 0.0960 BFGS: 662 16:58:04 -714.519340 0.0959 BFGS: 663 16:58:04 -714.519340 0.0959 BFGS: 664 16:58:04 -714.519341 0.0958 BFGS: 665 16:58:04 -714.519344 0.0957 BFGS: 666 16:58:04 -714.519350 0.0955 BFGS: 667 16:58:04 -714.519368 0.0952 BFGS: 668 16:58:04 -714.519413 0.0945 BFGS: 669 16:58:04 -714.519529 0.0932 BFGS: 670 16:58:04 -714.519831 0.0906 BFGS: 671 16:58:04 -714.520590 0.0850 BFGS: 672 16:58:04 -714.522395 0.0734 BFGS: 673 16:58:04 -714.525165 0.0845 BFGS: 674 16:58:04 -714.528123 0.0848 BFGS: 675 16:58:04 -714.531167 0.0773 BFGS: 676 16:58:05 -714.534046 0.0632 BFGS: 677 16:58:05 -714.536425 0.0433 BFGS: 678 16:58:05 -714.537892 0.0172 BFGS: 679 16:58:05 -714.538111 0.0023 BFGS: 680 16:58:05 -714.538120 0.0011 BFGS: 681 16:58:05 -714.538122 0.0001 BFGS: 682 16:58:05 -714.538122 0.0000 BFGS: 683 16:58:05 -714.538122 0.0000 BFGS: 684 16:58:05 -714.538122 0.0000 BFGS: 685 16:58:05 -714.538122 0.0000 BFGS: 686 16:58:05 -714.538122 0.0000 BFGS: 687 16:58:05 -714.538122 0.0000 BFGS: 688 16:58:05 -714.538122 0.0000 BFGS: 689 16:58:05 -714.538122 0.0000 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