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: DUNN_WenTadmor_2019v3_C__MO_714772088128_000 ==== 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 23:55:58 -899.496316 1.231587 BFGS: 1 23:56:00 -900.822444 0.769760 BFGS: 2 23:56:02 -901.687221 0.531265 BFGS: 3 23:56:03 -901.902946 0.369009 BFGS: 4 23:56:06 -902.067121 0.272745 BFGS: 5 23:56:10 -902.117756 0.165243 BFGS: 6 23:56:12 -902.148054 0.143577 BFGS: 7 23:56:14 -902.166022 0.109993 BFGS: 8 23:56:16 -902.181829 0.093194 BFGS: 9 23:56:19 -902.193023 0.103999 BFGS: 10 23:56:21 -902.203958 0.102325 BFGS: 11 23:56:22 -902.216030 0.090440 BFGS: 12 23:56:24 -902.227687 0.084323 BFGS: 13 23:56:26 -902.234902 0.054647 BFGS: 14 23:56:27 -902.237988 0.061550 BFGS: 15 23:56:29 -902.239484 0.063694 BFGS: 16 23:56:31 -902.240699 0.062795 BFGS: 17 23:56:33 -902.241468 0.060396 BFGS: 18 23:56:34 -902.241837 0.058740 BFGS: 19 23:56:36 -902.242086 0.058103 BFGS: 20 23:56:38 -902.242416 0.058004 BFGS: 21 23:56:40 -902.242881 0.058421 BFGS: 22 23:56:41 -902.243492 0.059142 BFGS: 23 23:56:43 -902.244288 0.059704 BFGS: 24 23:56:46 -902.245409 0.059582 BFGS: 25 23:56:48 -902.246958 0.058165 BFGS: 26 23:56:50 -902.248631 0.055426 BFGS: 27 23:56:52 -902.249826 0.052891 BFGS: 28 23:56:55 -902.250501 0.051727 BFGS: 29 23:56:57 -902.251094 0.051307 BFGS: 30 23:56:59 -902.252075 0.051096 BFGS: 31 23:57:01 -902.253786 0.059409 BFGS: 32 23:57:03 -902.255473 0.066039 BFGS: 33 23:57:05 -902.257248 0.066766 BFGS: 34 23:57:08 -902.259083 0.065557 BFGS: 35 23:57:10 -902.260955 0.064211 BFGS: 36 23:57:12 -902.262854 0.063331 BFGS: 37 23:57:15 -902.264779 0.062972 BFGS: 38 23:57:17 -902.266728 0.063000 BFGS: 39 23:57:18 -902.268701 0.063260 BFGS: 40 23:57:20 -902.270695 0.063623 BFGS: 41 23:57:22 -902.272709 0.064000 BFGS: 42 23:57:25 -902.274738 0.064332 BFGS: 43 23:57:27 -902.276779 0.064587 BFGS: 44 23:57:29 -902.278830 0.064748 BFGS: 45 23:57:31 -902.280888 0.064807 BFGS: 46 23:57:33 -902.282949 0.064767 BFGS: 47 23:57:35 -902.285013 0.064633 BFGS: 48 23:57:37 -902.287076 0.064413 BFGS: 49 23:57:40 -902.289137 0.064116 BFGS: 50 23:57:42 -902.291195 0.063752 BFGS: 51 23:57:45 -902.293248 0.063332 BFGS: 52 23:57:47 -902.295297 0.062865 BFGS: 53 23:57:49 -902.297341 0.062359 BFGS: 54 23:57:52 -902.299379 0.061822 BFGS: 55 23:57:54 -902.301412 0.061262 BFGS: 56 23:57:55 -902.303439 0.060684 BFGS: 57 23:57:57 -902.305461 0.060095 BFGS: 58 23:57:59 -902.307479 0.059500 BFGS: 59 23:58:01 -902.309492 0.058901 BFGS: 60 23:58:03 -902.311501 0.058303 BFGS: 61 23:58:04 -902.313508 0.057709 BFGS: 62 23:58:06 -902.315511 0.057121 BFGS: 63 23:58:08 -902.317512 0.056541 BFGS: 64 23:58:10 -902.319514 0.055970 BFGS: 65 23:58:12 -902.321514 0.055409 BFGS: 66 23:58:14 -902.323513 0.054859 BFGS: 67 23:58:16 -902.325515 0.054323 BFGS: 68 23:58:17 -902.327520 0.053798 BFGS: 69 23:58:19 -902.329526 0.053284 BFGS: 70 23:58:21 -902.331533 0.052781 BFGS: 71 23:58:23 -902.333540 0.052786 BFGS: 72 23:58:25 -902.335552 0.053234 BFGS: 73 23:58:27 -902.337568 0.053664 BFGS: 74 23:58:29 -902.339585 0.054077 BFGS: 75 23:58:32 -902.341605 0.054474 BFGS: 76 23:58:33 -902.343627 0.054856 BFGS: 77 23:58:36 -902.345651 0.055225 BFGS: 78 23:58:38 -902.347678 0.055580 BFGS: 79 23:58:40 -902.349707 0.055924 BFGS: 80 23:58:42 -902.351739 0.056256 BFGS: 81 23:58:45 -902.353773 0.056578 BFGS: 82 23:58:47 -902.355812 0.056893 BFGS: 83 23:58:49 -902.357862 0.057203 BFGS: 84 23:58:51 -902.359917 0.057502 BFGS: 85 23:58:53 -902.361976 0.057799 BFGS: 86 23:58:55 -902.364039 0.058091 BFGS: 87 23:58:57 -902.366107 0.058364 BFGS: 88 23:58:59 -902.368178 0.058620 BFGS: 89 23:59:01 -902.370253 0.058859 BFGS: 90 23:59:03 -902.372331 0.059083 BFGS: 91 23:59:06 -902.374411 0.059292 BFGS: 92 23:59:08 -902.376493 0.059489 BFGS: 93 23:59:10 -902.378577 0.059672 BFGS: 94 23:59:12 -902.380663 0.059845 BFGS: 95 23:59:14 -902.382751 0.060007 BFGS: 96 23:59:16 -902.384840 0.060160 BFGS: 97 23:59:18 -902.386932 0.060303 BFGS: 98 23:59:20 -902.389025 0.060437 BFGS: 99 23:59:22 -902.391120 0.060564 BFGS: 100 23:59:24 -902.393217 0.060682 BFGS: 101 23:59:26 -902.395315 0.060794 BFGS: 102 23:59:28 -902.397415 0.060899 BFGS: 103 23:59:31 -902.399517 0.060997 BFGS: 104 23:59:34 -902.401620 0.061089 BFGS: 105 23:59:36 -902.403725 0.061175 BFGS: 106 23:59:38 -902.405832 0.061256 BFGS: 107 23:59:40 -902.407940 0.061331 BFGS: 108 23:59:43 -902.410049 0.061402 BFGS: 109 23:59:45 -902.412160 0.061482 BFGS: 110 23:59:48 -902.414272 0.061569 BFGS: 111 23:59:50 -902.416385 0.061639 BFGS: 112 23:59:52 -902.418499 0.061699 BFGS: 113 23:59:55 -902.420616 0.061749 BFGS: 114 23:59:57 -902.422734 0.061792 BFGS: 115 23:59:59 -902.424853 0.061828 BFGS: 116 00:00:01 -902.426973 0.061858 BFGS: 117 00:00:04 -902.429095 0.061883 BFGS: 118 00:00:06 -902.431218 0.061902 BFGS: 119 00:00:08 -902.433341 0.061917 BFGS: 120 00:00:11 -902.435465 0.061957 BFGS: 121 00:00:13 -902.437590 0.062182 BFGS: 122 00:00:16 -902.439715 0.062397 BFGS: 123 00:00:19 -902.441839 0.062604 BFGS: 124 00:00:22 -902.443964 0.062801 BFGS: 125 00:00:24 -902.446090 0.062991 BFGS: 126 00:00:26 -902.448216 0.063171 BFGS: 127 00:00:29 -902.450342 0.063342 BFGS: 128 00:00:31 -902.452468 0.063505 BFGS: 129 00:00:34 -902.454593 0.063660 BFGS: 130 00:00:36 -902.456719 0.063806 BFGS: 131 00:00:39 -902.458844 0.063945 BFGS: 132 00:00:42 -902.460969 0.064075 BFGS: 133 00:00:45 -902.463093 0.064197 BFGS: 134 00:00:48 -902.465216 0.064311 BFGS: 135 00:00:51 -902.467339 0.064418 BFGS: 136 00:00:55 -902.469460 0.064518 BFGS: 137 00:00:59 -902.471581 0.064610 BFGS: 138 00:01:02 -902.473701 0.064695 BFGS: 139 00:01:04 -902.475820 0.064773 BFGS: 140 00:01:06 -902.477937 0.064844 BFGS: 141 00:01:08 -902.480053 0.064908 BFGS: 142 00:01:10 -902.482168 0.064965 BFGS: 143 00:01:12 -902.484281 0.065016 BFGS: 144 00:01:14 -902.486391 0.065061 BFGS: 145 00:01:16 -902.488504 0.065087 BFGS: 146 00:01:20 -902.490617 0.065097 BFGS: 147 00:01:23 -902.492731 0.065100 BFGS: 148 00:01:26 -902.494844 0.065097 BFGS: 149 00:01:28 -902.496956 0.065089 BFGS: 150 00:01:31 -902.499066 0.065075 BFGS: 151 00:01:33 -902.501173 0.065037 BFGS: 152 00:01:36 -902.503277 0.065001 BFGS: 153 00:01:39 -902.505379 0.064961 BFGS: 154 00:01:43 -902.507477 0.064916 BFGS: 155 00:01:45 -902.509573 0.064865 BFGS: 156 00:01:49 -902.511665 0.064807 BFGS: 157 00:01:52 -902.513754 0.064743 BFGS: 158 00:01:56 -902.515839 0.064674 BFGS: 159 00:01:59 -902.517920 0.064598 BFGS: 160 00:02:01 -902.519997 0.064516 BFGS: 161 00:02:06 -902.522069 0.064428 BFGS: 162 00:02:11 -902.524137 0.064334 BFGS: 163 00:02:16 -902.526200 0.064235 BFGS: 164 00:02:21 -902.528258 0.064130 BFGS: 165 00:02:25 -902.530311 0.064019 BFGS: 166 00:02:29 -902.532359 0.063903 BFGS: 167 00:02:33 -902.534402 0.063781 BFGS: 168 00:02:37 -902.536439 0.063654 BFGS: 169 00:02:42 -902.538470 0.063649 BFGS: 170 00:02:45 -902.540496 0.063647 BFGS: 171 00:02:49 -902.542517 0.063636 BFGS: 172 00:02:52 -902.544531 0.063615 BFGS: 173 00:02:56 -902.546539 0.063585 BFGS: 174 00:02:59 -902.548541 0.063546 BFGS: 175 00:03:04 -902.550537 0.063499 BFGS: 176 00:03:07 -902.552527 0.063442 BFGS: 177 00:03:10 -902.554510 0.063377 BFGS: 178 00:03:14 -902.556487 0.063304 BFGS: 179 00:03:18 -902.558457 0.063223 BFGS: 180 00:03:22 -902.560421 0.063133 BFGS: 181 00:03:28 -902.562377 0.063036 BFGS: 182 00:03:33 -902.564327 0.062931 BFGS: 183 00:03:37 -902.566270 0.062819 BFGS: 184 00:03:41 -902.568206 0.062700 BFGS: 185 00:03:45 -902.570135 0.062574 BFGS: 186 00:03:49 -902.572057 0.062440 BFGS: 187 00:03:52 -902.573972 0.062300 BFGS: 188 00:03:55 -902.575879 0.062154 BFGS: 189 00:03:59 -902.577779 0.062001 BFGS: 190 00:04:02 -902.579672 0.061842 BFGS: 191 00:04:06 -902.581557 0.061668 BFGS: 192 00:04:11 -902.583435 0.061495 BFGS: 193 00:04:15 -902.585306 0.061319 BFGS: 194 00:04:18 -902.587170 0.061137 BFGS: 195 00:04:21 -902.589026 0.060950 BFGS: 196 00:04:22 -902.590875 0.060757 BFGS: 197 00:04:25 -902.592716 0.060560 BFGS: 198 00:04:27 -902.594549 0.060357 BFGS: 199 00:04:30 -902.596374 0.060150 BFGS: 200 00:04:32 -902.598192 0.059938 BFGS: 201 00:04:34 -902.600001 0.059721 BFGS: 202 00:04:36 -902.601803 0.059500 BFGS: 203 00:04:38 -902.603596 0.059275 BFGS: 204 00:04:41 -902.605382 0.059045 BFGS: 205 00:04:43 -902.607159 0.058812 BFGS: 206 00:04:46 -902.608928 0.058574 BFGS: 207 00:04:49 -902.610689 0.058333 BFGS: 208 00:04:52 -902.612442 0.058088 BFGS: 209 00:04:56 -902.614187 0.057839 BFGS: 210 00:04:59 -902.615924 0.057587 BFGS: 211 00:05:03 -902.617652 0.057331 BFGS: 212 00:05:06 -902.619372 0.057073 BFGS: 213 00:05:10 -902.621083 0.056811 BFGS: 214 00:05:14 -902.622787 0.056546 BFGS: 215 00:05:17 -902.624482 0.056279 BFGS: 216 00:05:19 -902.626168 0.056009 BFGS: 217 00:05:22 -902.627847 0.055736 BFGS: 218 00:05:24 -902.629517 0.055460 BFGS: 219 00:05:26 -902.631178 0.055183 BFGS: 220 00:05:28 -902.632832 0.054903 BFGS: 221 00:05:29 -902.634477 0.054620 BFGS: 222 00:05:31 -902.636113 0.054336 BFGS: 223 00:05:33 -902.637741 0.054049 BFGS: 224 00:05:35 -902.639361 0.053761 BFGS: 225 00:05:37 -902.640973 0.053471 BFGS: 226 00:05:40 -902.642576 0.053179 BFGS: 227 00:05:42 -902.644170 0.052885 BFGS: 228 00:05:44 -902.645757 0.052603 BFGS: 229 00:05:46 -902.647337 0.052336 BFGS: 230 00:05:48 -902.648910 0.052066 BFGS: 231 00:05:51 -902.650474 0.051794 BFGS: 232 00:05:53 -902.652030 0.051520 BFGS: 233 00:05:55 -902.653578 0.051243 BFGS: 234 00:05:57 -902.655117 0.050964 BFGS: 235 00:05:59 -902.656647 0.050682 BFGS: 236 00:06:01 -902.658168 0.050397 BFGS: 237 00:06:03 -902.659681 0.050110 BFGS: 238 00:06:05 -902.661185 0.049820 BFGS: 239 00:06:07 -902.662679 0.049527 BFGS: 240 00:06:09 -902.664165 0.049232 BFGS: 241 00:06:11 -902.665641 0.048934 BFGS: 242 00:06:13 -902.667109 0.048634 BFGS: 243 00:06:15 -902.668567 0.048331 BFGS: 244 00:06:17 -902.670016 0.048026 BFGS: 245 00:06:19 -902.671455 0.047718 BFGS: 246 00:06:21 -902.672886 0.047408 BFGS: 247 00:06:23 -902.674307 0.047096 BFGS: 248 00:06:25 -902.675718 0.046785 BFGS: 249 00:06:27 -902.677120 0.046482 BFGS: 250 00:06:29 -902.678513 0.046179 BFGS: 251 00:06:32 -902.679897 0.045874 BFGS: 252 00:06:34 -902.681272 0.045567 BFGS: 253 00:06:36 -902.682637 0.045258 BFGS: 254 00:06:38 -902.683993 0.044946 BFGS: 255 00:06:41 -902.685340 0.044632 BFGS: 256 00:06:43 -902.686677 0.044315 BFGS: 257 00:06:45 -902.688005 0.043997 BFGS: 258 00:06:48 -902.689323 0.043676 BFGS: 259 00:06:50 -902.690632 0.043352 BFGS: 260 00:06:52 -902.691931 0.043027 BFGS: 261 00:06:55 -902.693221 0.042700 BFGS: 262 00:06:57 -902.694502 0.042371 BFGS: 263 00:07:00 -902.695773 0.042039 BFGS: 264 00:07:02 -902.697034 0.041706 BFGS: 265 00:07:04 -902.698286 0.041372 BFGS: 266 00:07:06 -902.699528 0.041035 BFGS: 267 00:07:09 -902.700761 0.040697 BFGS: 268 00:07:11 -902.701985 0.040358 BFGS: 269 00:07:13 -902.703199 0.040017 BFGS: 270 00:07:16 -902.704404 0.039674 BFGS: 271 00:07:18 -902.705599 0.039331 BFGS: 272 00:07:21 -902.706785 0.038986 BFGS: 273 00:07:23 -902.707961 0.038640 BFGS: 274 00:07:25 -902.709129 0.038293 BFGS: 275 00:07:27 -902.710286 0.037944 BFGS: 276 00:07:29 -902.711435 0.037595 BFGS: 277 00:07:31 -902.712574 0.037245 BFGS: 278 00:07:32 -902.713704 0.036895 BFGS: 279 00:07:34 -902.714825 0.036543 BFGS: 280 00:07:36 -902.715937 0.036191 BFGS: 281 00:07:38 -902.717040 0.035838 BFGS: 282 00:07:40 -902.718133 0.035485 BFGS: 283 00:07:42 -902.719217 0.035131 BFGS: 284 00:07:44 -902.720293 0.034777 BFGS: 285 00:07:46 -902.721359 0.034423 BFGS: 286 00:07:48 -902.722417 0.034068 BFGS: 287 00:07:49 -902.723465 0.033713 BFGS: 288 00:07:51 -902.724505 0.033358 BFGS: 289 00:07:53 -902.725536 0.033003 BFGS: 290 00:07:55 -902.726558 0.032647 BFGS: 291 00:07:57 -902.727571 0.032292 BFGS: 292 00:07:59 -902.728576 0.031937 BFGS: 293 00:08:01 -902.729572 0.031582 BFGS: 294 00:08:03 -902.730559 0.031227 BFGS: 295 00:08:05 -902.731538 0.030873 BFGS: 296 00:08:07 -902.732509 0.030518 BFGS: 297 00:08:09 -902.733470 0.030164 BFGS: 298 00:08:12 -902.734424 0.029811 BFGS: 299 00:08:14 -902.735369 0.029458 BFGS: 300 00:08:16 -902.736306 0.029105 BFGS: 301 00:08:18 -902.737235 0.028753 BFGS: 302 00:08:20 -902.738155 0.028401 BFGS: 303 00:08:23 -902.739068 0.028050 BFGS: 304 00:08:25 -902.739972 0.027700 BFGS: 305 00:08:27 -902.740868 0.027350 BFGS: 306 00:08:29 -902.741757 0.027002 BFGS: 307 00:08:32 -902.742637 0.026653 BFGS: 308 00:08:34 -902.743510 0.026306 BFGS: 309 00:08:37 -902.744375 0.025960 BFGS: 310 00:08:39 -902.745232 0.025614 BFGS: 311 00:08:41 -902.746081 0.025270 BFGS: 312 00:08:43 -902.746923 0.024926 BFGS: 313 00:08:46 -902.747757 0.024583 BFGS: 314 00:08:48 -902.748584 0.024242 BFGS: 315 00:08:50 -902.749403 0.023901 BFGS: 316 00:08:52 -902.750215 0.023562 BFGS: 317 00:08:54 -902.751020 0.023224 BFGS: 318 00:08:56 -902.751818 0.022886 BFGS: 319 00:08:58 -902.752608 0.022550 BFGS: 320 00:09:01 -902.753391 0.022216 BFGS: 321 00:09:03 -902.754167 0.021882 BFGS: 322 00:09:05 -902.754937 0.021550 BFGS: 323 00:09:07 -902.755699 0.021215 BFGS: 324 00:09:09 -902.756454 0.020878 BFGS: 325 00:09:11 -902.757203 0.020553 BFGS: 326 00:09:13 -902.757945 0.020228 BFGS: 327 00:09:15 -902.758680 0.020019 BFGS: 328 00:09:18 -902.759408 0.019813 BFGS: 329 00:09:20 -902.760130 0.019608 BFGS: 330 00:09:22 -902.760845 0.019403 BFGS: 331 00:09:24 -902.761553 0.019200 BFGS: 332 00:09:26 -902.762255 0.018998 BFGS: 333 00:09:28 -902.762951 0.018796 BFGS: 334 00:09:30 -902.763640 0.018596 BFGS: 335 00:09:32 -902.764323 0.018397 BFGS: 336 00:09:35 -902.765000 0.018199 BFGS: 337 00:09:38 -902.765670 0.018002 BFGS: 338 00:09:41 -902.766334 0.017809 BFGS: 339 00:09:45 -902.766992 0.017620 BFGS: 340 00:09:48 -902.767644 0.017429 BFGS: 341 00:09:50 -902.768289 0.017234 BFGS: 342 00:09:52 -902.768927 0.017038 BFGS: 343 00:09:54 -902.769559 0.016843 BFGS: 344 00:09:56 -902.770184 0.016647 BFGS: 345 00:09:58 -902.770803 0.016452 BFGS: 346 00:10:00 -902.771416 0.016256 BFGS: 347 00:10:02 -902.772022 0.016061 BFGS: 348 00:10:04 -902.772621 0.015865 BFGS: 349 00:10:06 -902.773215 0.015671 BFGS: 350 00:10:08 -902.773801 0.015476 BFGS: 351 00:10:10 -902.774382 0.015283 BFGS: 352 00:10:12 -902.774957 0.015089 BFGS: 353 00:10:14 -902.775525 0.014897 BFGS: 354 00:10:16 -902.776086 0.014704 BFGS: 355 00:10:18 -902.776641 0.014510 BFGS: 356 00:10:20 -902.777189 0.014315 BFGS: 357 00:10:22 -902.777730 0.014118 BFGS: 358 00:10:24 -902.778265 0.013921 BFGS: 359 00:10:26 -902.778793 0.013724 BFGS: 360 00:10:27 -902.779314 0.013526 BFGS: 361 00:10:29 -902.779828 0.013329 BFGS: 362 00:10:31 -902.780336 0.013131 BFGS: 363 00:10:33 -902.780837 0.012933 BFGS: 364 00:10:34 -902.781331 0.012735 BFGS: 365 00:10:36 -902.781819 0.012538 BFGS: 366 00:10:38 -902.782301 0.012341 BFGS: 367 00:10:40 -902.782776 0.012144 BFGS: 368 00:10:42 -902.783244 0.011948 BFGS: 369 00:10:44 -902.783707 0.011753 BFGS: 370 00:10:46 -902.784163 0.011558 BFGS: 371 00:10:48 -902.784612 0.011363 BFGS: 372 00:10:50 -902.785056 0.011170 BFGS: 373 00:10:52 -902.785493 0.010977 BFGS: 374 00:10:54 -902.785924 0.010785 BFGS: 375 00:10:56 -902.786349 0.010593 BFGS: 376 00:10:58 -902.786768 0.010403 BFGS: 377 00:11:00 -902.787181 0.010213 BFGS: 378 00:11:02 -902.787588 0.010024 BFGS: 379 00:11:04 -902.787990 0.009836 BFGS: 380 00:11:06 -902.788385 0.009650 BFGS: 381 00:11:09 -902.788775 0.009464 BFGS: 382 00:11:13 -902.789158 0.009279 BFGS: 383 00:11:16 -902.789537 0.009095 BFGS: 384 00:11:21 -902.789909 0.008912 BFGS: 385 00:11:25 -902.790276 0.008730 BFGS: 386 00:11:28 -902.790637 0.008549 BFGS: 387 00:11:31 -902.790993 0.008370 BFGS: 388 00:11:34 -902.791344 0.008191 BFGS: 389 00:11:37 -902.791689 0.008014 BFGS: 390 00:11:40 -902.792028 0.007837 BFGS: 391 00:11:42 -902.792363 0.007662 BFGS: 392 00:11:44 -902.792692 0.007488 BFGS: 393 00:11:46 -902.793016 0.007315 BFGS: 394 00:11:49 -902.793335 0.007144 BFGS: 395 00:11:51 -902.793648 0.006973 BFGS: 396 00:11:53 -902.793957 0.006804 BFGS: 397 00:11:55 -902.794261 0.006688 BFGS: 398 00:11:56 -902.794559 0.006579 BFGS: 399 00:11:58 -902.794853 0.006471 BFGS: 400 00:12:00 -902.795142 0.006363 BFGS: 401 00:12:02 -902.795427 0.006254 BFGS: 402 00:12:03 -902.795706 0.006145 BFGS: 403 00:12:05 -902.795981 0.006036 BFGS: 404 00:12:07 -902.796251 0.005927 BFGS: 405 00:12:08 -902.796517 0.005818 BFGS: 406 00:12:10 -902.796778 0.005709 BFGS: 407 00:12:12 -902.797034 0.005600 BFGS: 408 00:12:14 -902.797287 0.005490 BFGS: 409 00:12:16 -902.797535 0.005381 BFGS: 410 00:12:17 -902.797778 0.005282 BFGS: 411 00:12:20 -902.798017 0.005184 BFGS: 412 00:12:22 -902.798252 0.005088 BFGS: 413 00:12:25 -902.798483 0.004994 BFGS: 414 00:12:27 -902.798710 0.004901 BFGS: 415 00:12:29 -902.798932 0.004809 BFGS: 416 00:12:32 -902.799151 0.004720 BFGS: 417 00:12:34 -902.799366 0.004631 BFGS: 418 00:12:36 -902.799576 0.004545 BFGS: 419 00:12:38 -902.799783 0.004497 BFGS: 420 00:12:41 -902.799986 0.004470 BFGS: 421 00:12:43 -902.800186 0.004443 BFGS: 422 00:12:45 -902.800381 0.004437 BFGS: 423 00:12:47 -902.800573 0.004452 BFGS: 424 00:12:49 -902.800761 0.004467 BFGS: 425 00:12:51 -902.800946 0.004482 BFGS: 426 00:12:53 -902.801127 0.004496 BFGS: 427 00:12:55 -902.801304 0.004510 BFGS: 428 00:12:57 -902.801479 0.004523 BFGS: 429 00:12:59 -902.801649 0.004535 BFGS: 430 00:13:01 -902.801817 0.004654 BFGS: 431 00:13:03 -902.801981 0.004797 BFGS: 432 00:13:06 -902.802142 0.004937 BFGS: 433 00:13:09 -902.802300 0.005074 BFGS: 434 00:13:12 -902.802454 0.005210 BFGS: 435 00:13:15 -902.802606 0.005342 BFGS: 436 00:13:17 -902.802754 0.005472 BFGS: 437 00:13:21 -902.802899 0.005600 BFGS: 438 00:13:25 -902.803042 0.005725 BFGS: 439 00:13:29 -902.803181 0.005847 BFGS: 440 00:13:32 -902.803318 0.005966 BFGS: 441 00:13:34 -902.803452 0.006083 BFGS: 442 00:13:37 -902.803583 0.006198 BFGS: 443 00:13:41 -902.803711 0.006309 BFGS: 444 00:13:45 -902.803837 0.006418 BFGS: 445 00:13:47 -902.803959 0.006524 BFGS: 446 00:13:50 -902.804080 0.006627 BFGS: 447 00:13:53 -902.804197 0.006728 BFGS: 448 00:13:58 -902.804313 0.006826 BFGS: 449 00:14:02 -902.804425 0.006921 BFGS: 450 00:14:05 -902.804536 0.007013 BFGS: 451 00:14:08 -902.804644 0.007102 BFGS: 452 00:14:11 -902.804749 0.007189 BFGS: 453 00:14:13 -902.804852 0.007273 BFGS: 454 00:14:16 -902.804953 0.007353 BFGS: 455 00:14:19 -902.805052 0.007431 BFGS: 456 00:14:23 -902.805149 0.007506 BFGS: 457 00:14:26 -902.805243 0.007578 BFGS: 458 00:14:27 -902.805335 0.007648 BFGS: 459 00:14:29 -902.805425 0.007714 BFGS: 460 00:14:31 -902.805514 0.007777 BFGS: 461 00:14:33 -902.805600 0.007837 BFGS: 462 00:14:35 -902.805684 0.007895 BFGS: 463 00:14:37 -902.805766 0.007949 BFGS: 464 00:14:40 -902.805847 0.008000 BFGS: 465 00:14:42 -902.805926 0.008049 BFGS: 466 00:14:44 -902.806002 0.008094 BFGS: 467 00:14:46 -902.806077 0.008136 BFGS: 468 00:14:48 -902.806151 0.008176 BFGS: 469 00:14:50 -902.806222 0.008212 BFGS: 470 00:14:54 -902.806292 0.008245 BFGS: 471 00:14:57 -902.806361 0.008275 BFGS: 472 00:15:01 -902.806428 0.008303 BFGS: 473 00:15:04 -902.806493 0.008327 BFGS: 474 00:15:07 -902.806557 0.008348 BFGS: 475 00:15:10 -902.806619 0.008366 BFGS: 476 00:15:13 -902.806680 0.008381 BFGS: 477 00:15:18 -902.806739 0.008393 BFGS: 478 00:15:21 -902.806797 0.008401 BFGS: 479 00:15:25 -902.806854 0.008407 BFGS: 480 00:15:28 -902.806909 0.008410 BFGS: 481 00:15:31 -902.806963 0.008410 BFGS: 482 00:15:35 -902.807016 0.008407 BFGS: 483 00:15:38 -902.807068 0.008400 BFGS: 484 00:15:41 -902.807118 0.008391 BFGS: 485 00:15:44 -902.807167 0.008379 BFGS: 486 00:15:48 -902.807215 0.008358 BFGS: 487 00:15:52 -902.807262 0.008333 BFGS: 488 00:15:55 -902.807307 0.008303 BFGS: 489 00:15:58 -902.807351 0.008270 BFGS: 490 00:16:02 -902.807393 0.008232 BFGS: 491 00:16:05 -902.807435 0.008190 BFGS: 492 00:16:09 -902.807475 0.008143 BFGS: 493 00:16:13 -902.807514 0.008092 BFGS: 494 00:16:17 -902.807552 0.008036 BFGS: 495 00:16:20 -902.807589 0.007976 BFGS: 496 00:16:24 -902.807624 0.007911 BFGS: 497 00:16:26 -902.807658 0.007842 BFGS: 498 00:16:28 -902.807692 0.007768 BFGS: 499 00:16:30 -902.807724 0.007689 BFGS: 500 00:16:32 -902.807755 0.007605 BFGS: 501 00:16:34 -902.807785 0.007516 BFGS: 502 00:16:36 -902.807814 0.007422 BFGS: 503 00:16:38 -902.807842 0.007322 BFGS: 504 00:16:40 -902.807869 0.007217 BFGS: 505 00:16:42 -902.807896 0.007107 BFGS: 506 00:16:44 -902.807921 0.007011 BFGS: 507 00:16:46 -902.807945 0.007092 BFGS: 508 00:16:48 -902.807968 0.007172 BFGS: 509 00:16:51 -902.807991 0.007252 BFGS: 510 00:16:56 -902.808012 0.007331 BFGS: 511 00:17:01 -902.808033 0.007410 BFGS: 512 00:17:05 -902.808053 0.007489 BFGS: 513 00:17:08 -902.808072 0.007567 BFGS: 514 00:17:12 -902.808090 0.007645 BFGS: 515 00:17:15 -902.808107 0.007722 BFGS: 516 00:17:18 -902.808124 0.007799 BFGS: 517 00:17:22 -902.808139 0.007874 BFGS: 518 00:17:26 -902.808155 0.007950 BFGS: 519 00:17:29 -902.808169 0.008024 BFGS: 520 00:17:33 -902.808183 0.008098 BFGS: 521 00:17:38 -902.808196 0.008170 BFGS: 522 00:17:42 -902.808208 0.008241 BFGS: 523 00:17:45 -902.808220 0.008311 BFGS: 524 00:17:49 -902.808231 0.008379 BFGS: 525 00:17:52 -902.808242 0.008445 BFGS: 526 00:17:54 -902.808252 0.008509 BFGS: 527 00:17:58 -902.808262 0.008571 BFGS: 528 00:18:01 -902.808271 0.008628 BFGS: 529 00:18:04 -902.808281 0.008681 BFGS: 530 00:18:08 -902.808291 0.008727 BFGS: 531 00:18:10 -902.808301 0.008762 BFGS: 532 00:18:11 -902.808313 0.008779 BFGS: 533 00:18:14 -902.808329 0.008747 BFGS: 534 00:18:17 -902.808346 0.008616 BFGS: 535 00:18:19 -902.808363 0.008436 BFGS: 536 00:18:21 -902.808374 0.008310 BFGS: 537 00:18:23 -902.808384 0.008200 BFGS: 538 00:18:25 -902.808394 0.008097 BFGS: 539 00:18:27 -902.808402 0.007998 BFGS: 540 00:18:28 -902.808410 0.007901 BFGS: 541 00:18:30 -902.808417 0.007804 BFGS: 542 00:18:32 -902.808424 0.007705 BFGS: 543 00:18:34 -902.808431 0.007605 BFGS: 544 00:18:36 -902.808437 0.007501 BFGS: 545 00:18:38 -902.808443 0.007392 BFGS: 546 00:18:40 -902.808450 0.007275 BFGS: 547 00:18:42 -902.808458 0.007148 BFGS: 548 00:18:44 -902.808468 0.007004 BFGS: 549 00:18:46 -902.808481 0.006835 BFGS: 550 00:18:49 -902.808498 0.006626 BFGS: 551 00:18:50 -902.808525 0.006345 BFGS: 552 00:18:53 -902.808568 0.005906 BFGS: 553 00:18:55 -902.808668 0.004799 BFGS: 554 00:18:57 -902.808747 0.003988 BFGS: 555 00:18:59 -902.808785 0.004089 BFGS: 556 00:19:02 -902.808817 0.004148 BFGS: 557 00:19:05 -902.808847 0.004160 BFGS: 558 00:19:09 -902.808875 0.004144 BFGS: 559 00:19:13 -902.808902 0.004107 BFGS: 560 00:19:16 -902.808928 0.004056 BFGS: 561 00:19:19 -902.808953 0.003993 BFGS: 562 00:19:22 -902.808978 0.003921 BFGS: 563 00:19:27 -902.809002 0.003842 BFGS: 564 00:19:28 -902.809025 0.003755 BFGS: 565 00:19:30 -902.809048 0.003663 BFGS: 566 00:19:33 -902.809070 0.003567 BFGS: 567 00:19:35 -902.809091 0.003466 BFGS: 568 00:19:37 -902.809112 0.003362 BFGS: 569 00:19:39 -902.809131 0.003255 BFGS: 570 00:19:41 -902.809150 0.003146 BFGS: 571 00:19:43 -902.809169 0.003035 BFGS: 572 00:19:45 -902.809186 0.002922 BFGS: 573 00:19:47 -902.809203 0.002808 BFGS: 574 00:19:49 -902.809220 0.002694 BFGS: 575 00:19:52 -902.809235 0.002580 BFGS: 576 00:19:57 -902.809250 0.002465 BFGS: 577 00:19:59 -902.809264 0.002351 BFGS: 578 00:20:01 -902.809277 0.002238 BFGS: 579 00:20:03 -902.809290 0.002125 BFGS: 580 00:20:05 -902.809302 0.002014 BFGS: 581 00:20:08 -902.809313 0.001904 BFGS: 582 00:20:10 -902.809324 0.001796 BFGS: 583 00:20:12 -902.809334 0.001690 BFGS: 584 00:20:14 -902.809344 0.001586 BFGS: 585 00:20:16 -902.809353 0.001484 BFGS: 586 00:20:18 -902.809361 0.001384 BFGS: 587 00:20:19 -902.809369 0.001287 BFGS: 588 00:20:21 -902.809376 0.001193 BFGS: 589 00:20:23 -902.809383 0.001101 BFGS: 590 00:20:25 -902.809389 0.001013 BFGS: 591 00:20:26 -902.809395 0.000927 BFGS: 592 00:20:28 -902.809400 0.000845 BFGS: 593 00:20:30 -902.809405 0.000766 BFGS: 594 00:20:32 -902.809410 0.000690 BFGS: 595 00:20:34 -902.809414 0.000617 BFGS: 596 00:20:35 -902.809418 0.000549 BFGS: 597 00:20:37 -902.809421 0.000483 BFGS: 598 00:20:39 -902.809424 0.000422 BFGS: 599 00:20:41 -902.809427 0.000364 BFGS: 600 00:20:43 -902.809429 0.000310 BFGS: 601 00:20:45 -902.809431 0.000260 BFGS: 602 00:20:48 -902.809433 0.000214 BFGS: 603 00:20:50 -902.809435 0.000198 BFGS: 604 00:20:52 -902.809436 0.000198 BFGS: 605 00:20:53 -902.809438 0.000201 BFGS: 606 00:20:55 -902.809439 0.000206 BFGS: 607 00:20:57 -902.809439 0.000213 BFGS: 608 00:20:59 -902.809440 0.000222 BFGS: 609 00:21:00 -902.809440 0.000233 BFGS: 610 00:21:02 -902.809441 0.000247 BFGS: 611 00:21:04 -902.809441 0.000263 BFGS: 612 00:21:05 -902.809441 0.000282 BFGS: 613 00:21:07 -902.809441 0.000299 BFGS: 614 00:21:09 -902.809441 0.000305 BFGS: 615 00:21:12 -902.809441 0.000323 BFGS: 616 00:21:14 -902.809441 0.000339 BFGS: 617 00:21:16 -902.809441 0.000349 BFGS: 618 00:21:18 -902.809441 0.000351 BFGS: 619 00:21:20 -902.809441 0.000348 BFGS: 620 00:21:22 -902.809441 0.000338 BFGS: 621 00:21:24 -902.809441 0.000313 BFGS: 622 00:21:26 -902.809442 0.000260 BFGS: 623 00:21:28 -902.809442 0.000198 BFGS: 624 00:21:30 -902.809443 0.000211 BFGS: 625 00:21:31 -902.809443 0.000220 BFGS: 626 00:21:33 -902.809443 0.000202 BFGS: 627 00:21:36 -902.809443 0.000162 BFGS: 628 00:21:39 -902.809443 0.000112 BFGS: 629 00:21:42 -902.809443 0.000081 BFGS: 630 00:21:45 -902.809443 0.000032 BFGS: 631 00:21:47 -902.809443 0.000018 BFGS: 632 00:21:50 -902.809443 0.000008 BFGS: 633 00:21:52 -902.809443 0.000004 BFGS: 634 00:21:54 -902.809443 0.000002 BFGS: 635 00:21:56 -902.809443 0.000001 BFGS: 636 00:21:59 -902.809443 0.000001 BFGS: 637 00:22:01 -902.809443 0.000000 BFGS: 638 00:22:03 -902.809443 0.000000 BFGS: 639 00:22:05 -902.809443 0.000000 BFGS: 640 00:22:07 -902.809443 0.000000 BFGS: 641 00:22:09 -902.809443 0.000000 BFGS: 642 00:22:11 -902.809443 0.000000 BFGS: 643 00:22:13 -902.809443 0.000000 BFGS: 644 00:22:15 -902.809443 0.000000 BFGS: 645 00:22:17 -902.809443 0.000000 Minimization converged after 645 steps. Maximum force component: 2.0015468957512528e-09 eV/Angstrom Maximum stress component: 2.7022916751687716e-11 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 = [[0.00000000e+00 5.84126439e-01 8.94847511e-02] [2.49241537e-36 4.15873561e-01 8.94847511e-02] [0.00000000e+00 5.84126439e-01 9.10515249e-01] [0.00000000e+00 4.15873561e-01 9.10515249e-01] [5.00000000e-01 8.41264390e-02 5.89484751e-01] [5.00000000e-01 9.15873561e-01 5.89484751e-01] [5.00000000e-01 8.41264390e-02 4.10515249e-01] [5.00000000e-01 9.15873561e-01 4.10515249e-01] [8.27579655e-01 9.20802060e-01 1.94349764e-16] [1.72420345e-01 7.91979400e-02 1.94349764e-16] [1.72420345e-01 9.20802060e-01 1.94349764e-16] [8.27579655e-01 7.91979400e-02 1.94349764e-16] [3.27579655e-01 4.20802060e-01 5.00000000e-01] [6.72420345e-01 5.79197940e-01 5.00000000e-01] [6.72420345e-01 4.20802060e-01 5.00000000e-01] [3.27579655e-01 5.79197940e-01 5.00000000e-01] [9.60353422e-01 0.00000000e+00 4.17387477e-01] [3.96465780e-02 0.00000000e+00 4.17387477e-01] [3.96465780e-02 0.00000000e+00 5.82612523e-01] [9.60353422e-01 0.00000000e+00 5.82612523e-01] [4.60353422e-01 5.00000000e-01 9.17387477e-01] [5.39646578e-01 5.00000000e-01 9.17387477e-01] [5.39646578e-01 5.00000000e-01 8.26125231e-02] [4.60353422e-01 5.00000000e-01 8.26125231e-02] [3.72071711e-01 4.18025932e-01 7.57830470e-01] [6.27928289e-01 5.81974068e-01 7.57830470e-01] [6.27928289e-01 4.18025932e-01 2.42169530e-01] [3.72071711e-01 5.81974068e-01 2.42169530e-01] [8.72071711e-01 9.18025932e-01 2.57830470e-01] [1.27928289e-01 8.19740683e-02 2.57830470e-01] [1.27928289e-01 9.18025932e-01 7.42169530e-01] [8.72071711e-01 8.19740683e-02 7.42169530e-01] [6.27928289e-01 5.81974068e-01 2.42169530e-01] [3.72071711e-01 4.18025932e-01 2.42169530e-01] [3.72071711e-01 5.81974068e-01 7.57830470e-01] [6.27928289e-01 4.18025932e-01 7.57830470e-01] [1.27928289e-01 8.19740683e-02 7.42169530e-01] [8.72071711e-01 9.18025932e-01 7.42169530e-01] [8.72071711e-01 8.19740683e-02 2.57830470e-01] [1.27928289e-01 9.18025932e-01 2.57830470e-01] [4.29414567e-01 3.70720124e-01 8.40742021e-01] [5.70585433e-01 6.29279876e-01 8.40742021e-01] [5.70585433e-01 3.70720124e-01 1.59257979e-01] [4.29414567e-01 6.29279876e-01 1.59257979e-01] [9.29414567e-01 8.70720124e-01 3.40742021e-01] [7.05854328e-02 1.29279876e-01 3.40742021e-01] [7.05854328e-02 8.70720124e-01 6.59257979e-01] [9.29414567e-01 1.29279876e-01 6.59257979e-01] [5.70585433e-01 6.29279876e-01 1.59257979e-01] [4.29414567e-01 3.70720124e-01 1.59257979e-01] [4.29414567e-01 6.29279876e-01 8.40742021e-01] [5.70585433e-01 3.70720124e-01 8.40742021e-01] [7.05854328e-02 1.29279876e-01 6.59257979e-01] [9.29414567e-01 8.70720124e-01 6.59257979e-01] [9.29414567e-01 1.29279876e-01 3.40742021e-01] [7.05854328e-02 8.70720124e-01 3.40742021e-01] [3.50651842e-01 3.38444038e-01 6.32374592e-01] [6.49348158e-01 6.61555962e-01 6.32374592e-01] [6.49348158e-01 3.38444038e-01 3.67625408e-01] [3.50651842e-01 6.61555962e-01 3.67625408e-01] [8.50651842e-01 8.38444038e-01 1.32374592e-01] [1.49348158e-01 1.61555962e-01 1.32374592e-01] [1.49348158e-01 8.38444038e-01 8.67625408e-01] [8.50651842e-01 1.61555962e-01 8.67625408e-01] [6.49348158e-01 6.61555962e-01 3.67625408e-01] [3.50651842e-01 3.38444038e-01 3.67625408e-01] [3.50651842e-01 6.61555962e-01 6.32374592e-01] [6.49348158e-01 3.38444038e-01 6.32374592e-01] [1.49348158e-01 1.61555962e-01 8.67625408e-01] [8.50651842e-01 8.38444038e-01 8.67625408e-01] [8.50651842e-01 1.61555962e-01 1.32374592e-01] [1.49348158e-01 8.38444038e-01 1.32374592e-01] [4.65313385e-01 2.53080354e-01 7.84335239e-01] [5.34686615e-01 7.46919646e-01 7.84335239e-01] [5.34686615e-01 2.53080354e-01 2.15664761e-01] [4.65313385e-01 7.46919646e-01 2.15664761e-01] [9.65313385e-01 7.53080354e-01 2.84335239e-01] [3.46866145e-02 2.46919646e-01 2.84335239e-01] [3.46866145e-02 7.53080354e-01 7.15664761e-01] [9.65313385e-01 2.46919646e-01 7.15664761e-01] [5.34686615e-01 7.46919646e-01 2.15664761e-01] [4.65313385e-01 2.53080354e-01 2.15664761e-01] [4.65313385e-01 7.46919646e-01 7.84335239e-01] [5.34686615e-01 2.53080354e-01 7.84335239e-01] [3.46866145e-02 2.46919646e-01 7.15664761e-01] [9.65313385e-01 7.53080354e-01 7.15664761e-01] [9.65313385e-01 2.46919646e-01 2.84335239e-01] [3.46866145e-02 7.53080354e-01 2.84335239e-01] [3.89984456e-01 2.09116039e-01 5.80312166e-01] [6.10015544e-01 7.90883961e-01 5.80312166e-01] [6.10015544e-01 2.09116039e-01 4.19687834e-01] [3.89984456e-01 7.90883961e-01 4.19687834e-01] [8.89984456e-01 7.09116039e-01 8.03121661e-02] [1.10015544e-01 2.90883961e-01 8.03121661e-02] [1.10015544e-01 7.09116039e-01 9.19687834e-01] [8.89984456e-01 2.90883961e-01 9.19687834e-01] [6.10015544e-01 7.90883961e-01 4.19687834e-01] [3.89984456e-01 2.09116039e-01 4.19687834e-01] [3.89984456e-01 7.90883961e-01 5.80312166e-01] [6.10015544e-01 2.09116039e-01 5.80312166e-01] [1.10015544e-01 2.90883961e-01 9.19687834e-01] [8.89984456e-01 7.09116039e-01 9.19687834e-01] [8.89984456e-01 2.90883961e-01 8.03121661e-02] [1.10015544e-01 7.09116039e-01 8.03121661e-02] [4.43384721e-01 1.61428970e-01 6.59459131e-01] [5.56615279e-01 8.38571030e-01 6.59459131e-01] [5.56615279e-01 1.61428970e-01 3.40540869e-01] [4.43384721e-01 8.38571030e-01 3.40540869e-01] [9.43384721e-01 6.61428970e-01 1.59459131e-01] [5.66152789e-02 3.38571030e-01 1.59459131e-01] [5.66152789e-02 6.61428970e-01 8.40540869e-01] [9.43384721e-01 3.38571030e-01 8.40540869e-01] [5.56615279e-01 8.38571030e-01 3.40540869e-01] [4.43384721e-01 1.61428970e-01 3.40540869e-01] [4.43384721e-01 8.38571030e-01 6.59459131e-01] [5.56615279e-01 1.61428970e-01 6.59459131e-01] [5.66152789e-02 3.38571030e-01 8.40540869e-01] [9.43384721e-01 6.61428970e-01 8.40540869e-01] [9.43384721e-01 3.38571030e-01 1.59459131e-01] [5.66152789e-02 6.61428970e-01 1.59459131e-01]] cellpar = Cell([[20.903726760526766, 0.0, 0.0], [0.0, 8.984424222307078, 7.216712582325663e-35], [0.0, 2.215560954158596e-31, 9.087427878317245]]) forces = [[ 0.00000000e+00 -7.31937533e-10 1.55038955e-09] [ 0.00000000e+00 7.31937533e-10 1.55038955e-09] [ 0.00000000e+00 -7.31937533e-10 -1.55038955e-09] [ 0.00000000e+00 7.31937533e-10 -1.55038955e-09] [ 0.00000000e+00 -7.31937533e-10 1.55038955e-09] [ 0.00000000e+00 7.31937533e-10 1.55038955e-09] [ 0.00000000e+00 -7.31937533e-10 -1.55038955e-09] [ 0.00000000e+00 7.31937533e-10 -1.55038955e-09] [ 1.46581031e-09 7.84592919e-10 6.30221976e-45] [-1.46581031e-09 -7.84592919e-10 -6.30221976e-45] [-1.46581031e-09 7.84592919e-10 -2.87028691e-31] [ 1.46581031e-09 -7.84592919e-10 -6.30221976e-45] [ 1.46581031e-09 7.84592919e-10 6.30221976e-45] [-1.46581031e-09 -7.84592919e-10 -6.30221976e-45] [-1.46581031e-09 7.84592919e-10 -4.48044786e-31] [ 1.46581031e-09 -7.84592919e-10 -6.30221976e-45] [-7.12811713e-10 2.87674214e-41 1.17993534e-09] [ 7.12811713e-10 -4.42966314e-31 1.17993534e-09] [ 7.12811713e-10 4.42966314e-31 -1.17993534e-09] [-7.12811713e-10 -2.87674214e-41 -1.17993534e-09] [-7.12811713e-10 2.87674214e-41 1.17993534e-09] [ 7.12811713e-10 2.87674214e-41 1.17993534e-09] [ 7.12811713e-10 8.85932628e-31 -1.17993534e-09] [-7.12811713e-10 -2.87674214e-41 -1.17993534e-09] [ 6.13544407e-10 -1.81596108e-10 -2.42744687e-12] [-6.13544407e-10 1.81596108e-10 -2.42744687e-12] [-6.13544407e-10 -1.81596108e-10 2.42744687e-12] [ 6.13544407e-10 1.81596108e-10 2.42744687e-12] [ 6.13544407e-10 -1.81596108e-10 -2.42744687e-12] [-6.13544407e-10 1.81596108e-10 -2.42744687e-12] [-6.13544407e-10 -1.81596108e-10 2.42744687e-12] [ 6.13544407e-10 1.81596108e-10 2.42744687e-12] [-6.13544407e-10 1.81596108e-10 2.42744687e-12] [ 6.13544407e-10 -1.81596108e-10 2.42744687e-12] [ 6.13544407e-10 1.81596108e-10 -2.42744687e-12] [-6.13544407e-10 -1.81596108e-10 -2.42744687e-12] [-6.13544407e-10 1.81596108e-10 2.42744687e-12] [ 6.13544407e-10 -1.81596108e-10 2.42744687e-12] [ 6.13544407e-10 1.81596108e-10 -2.42744687e-12] [-6.13544407e-10 -1.81596108e-10 -2.42744687e-12] [ 6.91361984e-10 3.05026696e-10 -5.47801193e-10] [-6.91361984e-10 -3.05026696e-10 -5.47801193e-10] [-6.91361984e-10 3.05026696e-10 5.47801193e-10] [ 6.91361984e-10 -3.05026696e-10 5.47801193e-10] [ 6.91361984e-10 3.05026696e-10 -5.47801193e-10] [-6.91361984e-10 -3.05026696e-10 -5.47801193e-10] [-6.91361984e-10 3.05026696e-10 5.47801193e-10] [ 6.91361984e-10 -3.05026696e-10 5.47801193e-10] [-6.91361984e-10 -3.05026696e-10 5.47801193e-10] [ 6.91361984e-10 3.05026696e-10 5.47801193e-10] [ 6.91361984e-10 -3.05026696e-10 -5.47801193e-10] [-6.91361984e-10 3.05026696e-10 -5.47801193e-10] [-6.91361984e-10 -3.05026696e-10 5.47801193e-10] [ 6.91361984e-10 3.05026696e-10 5.47801193e-10] [ 6.91361984e-10 -3.05026696e-10 -5.47801193e-10] [-6.91361984e-10 3.05026696e-10 -5.47801193e-10] [-7.06063819e-10 -1.07730899e-09 2.00154690e-09] [ 7.06063819e-10 1.07730899e-09 2.00154690e-09] [ 7.06063819e-10 -1.07730899e-09 -2.00154690e-09] [-7.06063819e-10 1.07730899e-09 -2.00154690e-09] [-7.06063819e-10 -1.07730899e-09 2.00154690e-09] [ 7.06063819e-10 1.07730899e-09 2.00154690e-09] [ 7.06063819e-10 -1.07730899e-09 -2.00154690e-09] [-7.06063819e-10 1.07730899e-09 -2.00154690e-09] [ 7.06063819e-10 1.07730899e-09 -2.00154690e-09] [-7.06063819e-10 -1.07730899e-09 -2.00154690e-09] [-7.06063819e-10 1.07730899e-09 2.00154690e-09] [ 7.06063819e-10 -1.07730899e-09 2.00154690e-09] [ 7.06063819e-10 1.07730899e-09 -2.00154690e-09] [-7.06063819e-10 -1.07730899e-09 -2.00154690e-09] [-7.06063819e-10 1.07730899e-09 2.00154690e-09] [ 7.06063819e-10 -1.07730899e-09 2.00154690e-09] [-1.22621926e-09 6.97912190e-10 1.13779039e-09] [ 1.22621926e-09 -6.97912190e-10 1.13779039e-09] [ 1.22621926e-09 6.97912190e-10 -1.13779039e-09] [-1.22621926e-09 -6.97912190e-10 -1.13779039e-09] [-1.22621926e-09 6.97912190e-10 1.13779039e-09] [ 1.22621926e-09 -6.97912190e-10 1.13779039e-09] [ 1.22621926e-09 6.97912190e-10 -1.13779039e-09] [-1.22621926e-09 -6.97912190e-10 -1.13779039e-09] [ 1.22621926e-09 -6.97912190e-10 -1.13779039e-09] [-1.22621926e-09 6.97912190e-10 -1.13779039e-09] [-1.22621926e-09 -6.97912190e-10 1.13779039e-09] [ 1.22621926e-09 6.97912190e-10 1.13779039e-09] [ 1.22621926e-09 -6.97912190e-10 -1.13779039e-09] [-1.22621926e-09 6.97912190e-10 -1.13779039e-09] [-1.22621926e-09 -6.97912190e-10 1.13779039e-09] [ 1.22621926e-09 6.97912190e-10 1.13779039e-09] [-2.58736714e-10 1.14170830e-09 4.44958479e-10] [ 2.58736714e-10 -1.14170830e-09 4.44958479e-10] [ 2.58736714e-10 1.14170830e-09 -4.44958479e-10] [-2.58736714e-10 -1.14170830e-09 -4.44958479e-10] [-2.58736714e-10 1.14170830e-09 4.44958479e-10] [ 2.58736714e-10 -1.14170830e-09 4.44958479e-10] [ 2.58736714e-10 1.14170830e-09 -4.44958479e-10] [-2.58736714e-10 -1.14170830e-09 -4.44958479e-10] [ 2.58736714e-10 -1.14170830e-09 -4.44958479e-10] [-2.58736714e-10 1.14170830e-09 -4.44958479e-10] [-2.58736714e-10 -1.14170830e-09 4.44958479e-10] [ 2.58736714e-10 1.14170830e-09 4.44958479e-10] [ 2.58736714e-10 -1.14170830e-09 -4.44958479e-10] [-2.58736714e-10 1.14170830e-09 -4.44958479e-10] [-2.58736714e-10 -1.14170830e-09 4.44958479e-10] [ 2.58736714e-10 1.14170830e-09 4.44958479e-10] [-8.33365889e-10 1.38889330e-09 7.02858509e-10] [ 8.33365889e-10 -1.38889330e-09 7.02858509e-10] [ 8.33365889e-10 1.38889330e-09 -7.02858509e-10] [-8.33365889e-10 -1.38889330e-09 -7.02858509e-10] [-8.33365889e-10 1.38889330e-09 7.02858509e-10] [ 8.33365889e-10 -1.38889330e-09 7.02858509e-10] [ 8.33365889e-10 1.38889330e-09 -7.02858509e-10] [-8.33365889e-10 -1.38889330e-09 -7.02858509e-10] [ 8.33365889e-10 -1.38889330e-09 -7.02858509e-10] [-8.33365889e-10 1.38889330e-09 -7.02858509e-10] [-8.33365889e-10 -1.38889330e-09 7.02858509e-10] [ 8.33365889e-10 1.38889330e-09 7.02858509e-10] [ 8.33365889e-10 -1.38889330e-09 -7.02858509e-10] [-8.33365889e-10 1.38889330e-09 -7.02858509e-10] [-8.33365889e-10 -1.38889330e-09 7.02858509e-10] [ 8.33365889e-10 1.38889330e-09 7.02858509e-10]] stress = [ 3.88564946e-12 2.70229168e-11 -1.22722333e-11 -9.64935539e-43 0.00000000e+00 0.00000000e+00] energy per atom = -0.20968675320476773 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0