element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Si__MO_722489435928_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 17:25:43 -363.083253 5.5016 BFGS: 1 17:25:43 -369.486381 5.1645 BFGS: 2 17:25:44 -375.551675 7.2109 BFGS: 3 17:25:44 -437.580482 2.1219 BFGS: 4 17:25:44 -440.816473 2.6564 BFGS: 5 17:25:44 -443.288106 2.3396 BFGS: 6 17:25:44 -444.898189 1.0974 BFGS: 7 17:25:44 -445.862899 0.9842 BFGS: 8 17:25:44 -447.257389 1.6743 BFGS: 9 17:25:44 -450.143680 2.8213 BFGS: 10 17:25:44 -392.279564 5.7298 BFGS: 11 17:25:44 -323.568150 6.3426 BFGS: 12 17:25:45 -270.361083 7.1833 BFGS: 13 17:25:45 -273.616289 7.0235 BFGS: 14 17:25:45 -276.947655 6.7551 BFGS: 15 17:25:45 -342.600240 5.9067 BFGS: 16 17:25:45 -345.065952 5.8003 BFGS: 17 17:25:45 -347.359580 5.6514 BFGS: 18 17:25:45 -406.781923 1.9394 BFGS: 19 17:25:45 -455.781891 2.6366 BFGS: 20 17:25:45 -456.846633 2.2662 BFGS: 21 17:25:45 -458.436603 1.5671 BFGS: 22 17:25:45 -459.679646 1.0366 BFGS: 23 17:25:45 -460.355810 0.9714 BFGS: 24 17:25:46 -460.603886 0.9787 BFGS: 25 17:25:46 -460.799115 0.9805 BFGS: 26 17:25:46 -460.925651 0.9789 BFGS: 27 17:25:46 -461.020629 0.9771 BFGS: 28 17:25:46 -461.101677 0.9759 BFGS: 29 17:25:46 -461.175627 0.9755 BFGS: 30 17:25:46 -461.244934 0.9756 BFGS: 31 17:25:46 -461.310578 0.9760 BFGS: 32 17:25:46 -461.373099 0.9767 BFGS: 33 17:25:46 -461.432916 0.9774 BFGS: 34 17:25:46 -461.490395 0.9780 BFGS: 35 17:25:46 -461.545849 0.9784 BFGS: 36 17:25:46 -461.599539 0.9787 BFGS: 37 17:25:47 -461.651678 0.9787 BFGS: 38 17:25:47 -461.702439 0.9786 BFGS: 39 17:25:47 -461.751965 0.9782 BFGS: 40 17:25:47 -461.800374 0.9775 BFGS: 41 17:25:47 -461.847772 0.9767 BFGS: 42 17:25:47 -461.894249 0.9756 BFGS: 43 17:25:48 -461.939888 0.9743 BFGS: 44 17:25:48 -461.984764 0.9729 BFGS: 45 17:25:48 -462.028947 0.9713 BFGS: 46 17:25:48 -462.072500 0.9695 BFGS: 47 17:25:48 -462.115481 0.9676 BFGS: 48 17:25:49 -462.157941 0.9656 BFGS: 49 17:25:49 -462.199931 0.9634 BFGS: 50 17:25:49 -462.241492 0.9612 BFGS: 51 17:25:49 -462.282666 0.9588 BFGS: 52 17:25:49 -462.323488 0.9564 BFGS: 53 17:25:49 -462.363993 0.9539 BFGS: 54 17:25:49 -476.955072 1.1487 BFGS: 55 17:25:50 -477.002097 1.1291 BFGS: 56 17:25:50 -477.050488 1.1114 BFGS: 57 17:25:50 -477.099772 1.0952 BFGS: 58 17:25:50 -477.149760 1.0802 BFGS: 59 17:25:50 -477.200355 1.0660 BFGS: 60 17:25:50 -477.251484 1.0525 BFGS: 61 17:25:50 -477.303086 1.0394 BFGS: 62 17:25:51 -477.355102 1.0266 BFGS: 63 17:25:51 -477.407483 1.0140 BFGS: 64 17:25:51 -477.460189 1.0015 BFGS: 65 17:25:51 -477.513194 0.9890 BFGS: 66 17:25:51 -477.566446 0.9766 BFGS: 67 17:25:52 -477.626170 0.9652 BFGS: 68 17:25:52 -477.754816 0.9625 BFGS: 69 17:25:52 -477.909978 0.9830 BFGS: 70 17:25:52 -478.692242 2.0330 BFGS: 71 17:25:52 -479.587340 1.2603 BFGS: 72 17:25:53 -479.865861 0.7919 BFGS: 73 17:25:53 -479.966477 0.7794 BFGS: 74 17:25:53 -480.043301 0.7689 BFGS: 75 17:25:53 -480.110287 0.7581 BFGS: 76 17:25:53 -480.830894 0.6751 BFGS: 77 17:25:54 -480.886123 0.6671 BFGS: 78 17:25:54 -480.937259 0.6599 BFGS: 79 17:25:54 -480.985192 0.6524 BFGS: 80 17:25:54 -481.030485 0.6441 BFGS: 81 17:25:55 -481.073526 0.6350 BFGS: 82 17:25:55 -481.114589 0.6254 BFGS: 83 17:25:55 -481.153880 0.6153 BFGS: 84 17:25:55 -481.191555 0.6095 BFGS: 85 17:25:55 -481.227739 0.6212 BFGS: 86 17:25:56 -481.262535 0.6320 BFGS: 87 17:25:56 -481.296027 0.6419 BFGS: 88 17:25:56 -481.328289 0.6510 BFGS: 89 17:25:56 -481.359385 0.6591 BFGS: 90 17:25:56 -481.389370 0.6663 BFGS: 91 17:25:57 -481.418297 0.6725 BFGS: 92 17:25:57 -481.446213 0.6776 BFGS: 93 17:25:57 -481.473161 0.6817 BFGS: 94 17:25:57 -481.499183 0.6846 BFGS: 95 17:25:57 -481.524321 0.6864 BFGS: 96 17:25:58 -416.438311 4.5484 BFGS: 97 17:25:58 -416.464776 4.5436 BFGS: 98 17:25:58 -416.495445 4.5399 BFGS: 99 17:25:58 -416.530817 4.5359 BFGS: 100 17:25:59 -416.571419 4.5311 BFGS: 101 17:25:59 -416.617813 4.5250 BFGS: 102 17:25:59 -416.670609 4.5174 BFGS: 103 17:25:59 -416.730475 4.5080 BFGS: 104 17:25:59 -481.705265 0.6275 BFGS: 105 17:25:59 -481.723542 0.6103 BFGS: 106 17:26:00 -481.750418 0.5771 BFGS: 107 17:26:00 -416.922211 4.5035 BFGS: 108 17:26:00 -416.955999 4.5122 BFGS: 109 17:26:01 -416.997940 4.5270 BFGS: 110 17:26:01 -417.056747 4.5521 BFGS: 111 17:26:01 -417.120549 4.5794 BFGS: 112 17:26:02 -417.161147 4.5827 BFGS: 113 17:26:02 -417.189758 4.5785 BFGS: 114 17:26:02 -416.621049 4.5718 BFGS: 115 17:26:03 -416.644953 4.5604 BFGS: 116 17:26:03 -416.667266 4.5482 BFGS: 117 17:26:03 -416.688396 4.5355 BFGS: 118 17:26:03 -416.708531 4.5221 BFGS: 119 17:26:04 -416.727789 4.5082 BFGS: 120 17:26:04 -416.746267 4.4938 BFGS: 121 17:26:04 -416.764053 4.4789 BFGS: 122 17:26:05 -416.781241 4.4634 BFGS: 123 17:26:05 -416.797937 4.4473 BFGS: 124 17:26:05 -416.814268 4.4304 BFGS: 125 17:26:06 -416.830397 4.4128 BFGS: 126 17:26:07 -481.217870 0.5343 BFGS: 127 17:26:07 -481.243492 0.4715 BFGS: 128 17:26:08 -481.296642 0.4188 BFGS: 129 17:26:08 -481.318165 0.4046 BFGS: 130 17:26:08 -416.804100 4.4140 BFGS: 131 17:26:09 -416.830787 4.4128 BFGS: 132 17:26:09 -416.947977 4.3792 BFGS: 133 17:26:09 -481.176221 0.6831 BFGS: 134 17:26:10 -481.234132 0.5760 BFGS: 135 17:26:10 -481.312654 0.4331 BFGS: 136 17:26:10 -481.332099 0.4065 BFGS: 137 17:26:11 -416.809845 4.4165 BFGS: 138 17:26:11 -416.857678 4.4177 BFGS: 139 17:26:11 -416.998163 4.3744 BFGS: 140 17:26:12 -481.195726 0.6500 BFGS: 141 17:26:12 -481.248233 0.5517 BFGS: 142 17:26:12 -481.307962 0.4438 BFGS: 143 17:26:13 -416.900294 4.3793 BFGS: 144 17:26:13 -481.321400 0.4195 BFGS: 145 17:26:13 -416.949355 4.3818 BFGS: 146 17:26:14 -416.967931 4.3797 BFGS: 147 17:26:14 -463.768403 1.3642 BFGS: 148 17:26:14 -463.963849 1.3038 BFGS: 149 17:26:15 -464.146698 1.2413 BFGS: 150 17:26:15 -481.199275 0.5396 BFGS: 151 17:26:15 -481.257305 0.4849 BFGS: 152 17:26:16 -481.298366 0.4395 BFGS: 153 17:26:17 -416.945156 4.3925 BFGS: 154 17:26:17 -481.304795 0.4375 BFGS: 155 17:26:17 -481.309773 0.4328 BFGS: 156 17:26:18 -416.809737 4.4296 BFGS: 157 17:26:18 -417.027342 4.3632 BFGS: 158 17:26:19 -481.265584 0.4882 BFGS: 159 17:26:19 -481.278599 0.4767 BFGS: 160 17:26:19 -416.852928 4.4166 BFGS: 161 17:26:20 -481.296805 0.4591 BFGS: 162 17:26:20 -481.309523 0.4439 BFGS: 163 17:26:21 -416.543696 4.5262 BFGS: 164 17:26:21 -417.012910 4.3710 BFGS: 165 17:26:22 -481.203689 0.5607 BFGS: 166 17:26:22 -481.240154 0.5265 BFGS: 167 17:26:22 -416.635209 4.5022 BFGS: 168 17:26:22 -481.283205 0.4810 BFGS: 169 17:26:23 -481.309794 0.4475 BFGS: 170 17:26:23 -416.084486 4.6952 BFGS: 171 17:26:23 -416.977413 4.3891 BFGS: 172 17:26:23 -464.391475 1.1474 BFGS: 173 17:26:23 -464.479711 1.1030 BFGS: 174 17:26:24 -464.566819 1.0576 BFGS: 175 17:26:24 -464.652913 1.0105 BFGS: 176 17:26:25 -464.738067 0.9611 BFGS: 177 17:26:25 -480.976118 0.7092 BFGS: 178 17:26:25 -481.065869 0.6325 BFGS: 179 17:26:26 -416.429496 4.5260 BFGS: 180 17:26:26 -481.138422 0.5730 BFGS: 181 17:26:27 -481.183025 0.5317 BFGS: 182 17:26:27 -481.247216 0.4634 BFGS: 183 17:26:27 -416.794001 4.4354 BFGS: 184 17:26:27 -416.964218 4.3803 BFGS: 185 17:26:28 -464.608935 1.0425 BFGS: 186 17:26:28 -464.701838 0.9918 BFGS: 187 17:26:28 -464.792560 0.9392 BFGS: 188 17:26:29 -480.976700 0.7047 BFGS: 189 17:26:29 -481.078483 0.6007 BFGS: 190 17:26:29 -416.592717 4.4738 BFGS: 191 17:26:29 -481.128218 0.5600 BFGS: 192 17:26:30 -481.161918 0.5314 BFGS: 193 17:26:30 -481.207081 0.4894 BFGS: 194 17:26:30 -416.943061 4.3807 BFGS: 195 17:26:31 -481.240885 0.4706 BFGS: 196 17:26:31 -481.259629 0.4613 BFGS: 197 17:26:31 -481.275619 0.4519 BFGS: 198 17:26:32 -417.053302 4.3521 BFGS: 199 17:26:32 -417.070834 4.3464 BFGS: 200 17:26:32 -481.292183 0.4475 BFGS: 201 17:26:32 -481.293560 0.4478 BFGS: 202 17:26:33 -481.302801 0.4485 BFGS: 203 17:26:33 -481.311752 0.4460 BFGS: 204 17:26:33 -481.321014 0.4375 BFGS: 205 17:26:34 -416.924096 4.3800 BFGS: 206 17:26:34 -416.975794 4.3680 BFGS: 207 17:26:34 -481.321472 0.4359 BFGS: 208 17:26:34 -417.022560 4.3584 BFGS: 209 17:26:35 -417.032693 4.3587 BFGS: 210 17:26:35 -417.124656 4.3607 BFGS: 211 17:26:35 -417.201100 4.3544 BFGS: 212 17:26:35 -400.020596 5.0693 BFGS: 213 17:26:35 -463.767932 1.2065 BFGS: 214 17:26:36 -463.889705 1.2045 BFGS: 215 17:26:36 -464.092657 1.1916 BFGS: 216 17:26:36 -464.213788 1.1735 BFGS: 217 17:26:36 -464.303249 1.1500 BFGS: 218 17:26:36 -464.379610 1.1215 BFGS: 219 17:26:36 -481.293863 0.5190 BFGS: 220 17:26:37 -481.303061 0.5040 BFGS: 221 17:26:37 -481.316593 0.4647 BFGS: 222 17:26:37 -481.318743 0.4609 BFGS: 223 17:26:37 -481.329814 0.4452 BFGS: 224 17:26:37 -417.111897 4.3530 BFGS: 225 17:26:38 -481.332619 0.4455 BFGS: 226 17:26:38 -481.334642 0.4450 BFGS: 227 17:26:38 -399.463298 5.1098 BFGS: 228 17:26:38 -417.156442 4.3338 BFGS: 229 17:26:39 -481.308434 0.4506 BFGS: 230 17:26:39 -481.320190 0.4605 BFGS: 231 17:26:39 -464.288894 1.1489 BFGS: 232 17:26:40 -464.334178 1.1307 BFGS: 233 17:26:40 -481.173169 0.5545 BFGS: 234 17:26:40 -481.228569 0.5239 BFGS: 235 17:26:40 -481.296941 0.4849 BFGS: 236 17:26:41 -417.076268 4.3353 BFGS: 237 17:26:41 -481.321274 0.4641 BFGS: 238 17:26:41 -481.331401 0.4583 BFGS: 239 17:26:42 -399.769182 5.0691 BFGS: 240 17:26:42 -481.336641 0.4619 BFGS: 241 17:26:42 -464.262349 1.1612 BFGS: 242 17:26:42 -464.277039 1.1497 BFGS: 243 17:26:43 -464.302008 1.1294 BFGS: 244 17:26:43 -464.338872 1.1001 BFGS: 245 17:26:43 -464.390200 1.0605 BFGS: 246 17:26:43 -464.460684 1.0080 BFGS: 247 17:26:43 -481.249741 0.4675 BFGS: 248 17:26:44 -481.271773 0.4595 BFGS: 249 17:26:44 -481.290744 0.4535 BFGS: 250 17:26:44 -481.306689 0.4493 BFGS: 251 17:26:44 -481.319657 0.4469 BFGS: 252 17:26:45 -481.329759 0.4460 BFGS: 253 17:26:45 -417.133352 4.3381 BFGS: 254 17:26:45 -417.141064 4.3296 BFGS: 255 17:26:45 -417.146408 4.3255 BFGS: 256 17:26:46 -417.153001 4.3227 BFGS: 257 17:26:46 -463.933551 1.3062 BFGS: 258 17:26:46 -481.344627 0.4480 BFGS: 259 17:26:46 -464.102198 1.2207 BFGS: 260 17:26:47 -464.108320 1.2042 BFGS: 261 17:26:47 -464.113316 1.1881 BFGS: 262 17:26:47 -464.117418 1.1722 BFGS: 263 17:26:47 -464.120782 1.1564 BFGS: 264 17:26:48 -464.123533 1.1407 BFGS: 265 17:26:48 -464.125778 1.1250 BFGS: 266 17:26:48 -464.127628 1.1093 BFGS: 267 17:26:48 -464.129240 1.0937 BFGS: 268 17:26:48 -464.130639 1.0824 BFGS: 269 17:26:49 -399.940800 5.0424 BFGS: 270 17:26:49 -464.133273 1.0908 BFGS: 271 17:26:49 -464.134354 1.0915 BFGS: 272 17:26:49 -464.136969 1.0868 BFGS: 273 17:26:50 -464.138520 1.0784 BFGS: 274 17:26:50 -464.140456 1.0642 BFGS: 275 17:26:50 -464.141731 1.0535 BFGS: 276 17:26:50 -464.142713 1.0491 BFGS: 277 17:26:51 -464.144311 1.0465 BFGS: 278 17:26:51 -464.146549 1.0456 BFGS: 279 17:26:51 -464.149826 1.0435 BFGS: 280 17:26:52 -399.942693 5.0251 BFGS: 281 17:26:52 -399.948892 5.0410 BFGS: 282 17:26:52 -399.959326 5.0570 BFGS: 283 17:26:52 -464.157033 1.0660 BFGS: 284 17:26:53 -464.160407 1.0562 BFGS: 285 17:26:53 -464.164394 1.0451 BFGS: 286 17:26:53 -464.168145 1.0352 BFGS: 287 17:26:53 -481.330775 0.4422 BFGS: 288 17:26:54 -464.171808 1.0394 BFGS: 289 17:26:54 -481.339887 0.4433 BFGS: 290 17:26:54 -481.345613 0.4506 BFGS: 291 17:26:54 -481.346778 0.4484 BFGS: 292 17:26:55 -481.348601 0.4406 BFGS: 293 17:26:55 -464.176936 1.0640 BFGS: 294 17:26:55 -481.349381 0.4393 BFGS: 295 17:26:55 -464.178064 1.0630 BFGS: 296 17:26:56 -464.178540 1.0628 BFGS: 297 17:26:56 -481.345436 0.4530 BFGS: 298 17:26:56 -481.347987 0.4461 BFGS: 299 17:26:56 -464.176927 1.0619 BFGS: 300 17:26:57 -481.348839 0.4424 BFGS: 301 17:26:57 -481.349275 0.4408 BFGS: 302 17:26:57 -464.164563 1.0545 BFGS: 303 17:26:57 -464.176672 1.0607 BFGS: 304 17:26:58 -481.336766 0.4623 BFGS: 305 17:26:58 -481.344237 0.4500 BFGS: 306 17:26:58 -464.164356 1.0540 BFGS: 307 17:26:58 -481.348229 0.4417 BFGS: 308 17:26:59 -464.178437 1.0597 BFGS: 309 17:26:59 -481.348814 0.4404 BFGS: 310 17:26:59 -481.349242 0.4396 BFGS: 311 17:27:00 -464.152987 1.0596 BFGS: 312 17:27:00 -464.173814 1.0611 BFGS: 313 17:27:00 -481.339846 0.4507 BFGS: 314 17:27:00 -481.344786 0.4447 BFGS: 315 17:27:01 -464.163788 1.0616 BFGS: 316 17:27:01 -481.348671 0.4402 BFGS: 317 17:27:01 -464.177188 1.0610 BFGS: 318 17:27:01 -481.349374 0.4395 BFGS: 319 17:27:02 -464.179802 1.0607 BFGS: 320 17:27:02 -481.349509 0.4394 BFGS: 321 17:27:02 -481.349650 0.4393 BFGS: 322 17:27:02 -464.135430 1.0993 BFGS: 323 17:27:02 -464.169121 1.0713 BFGS: 324 17:27:02 -417.111398 4.3714 BFGS: 325 17:27:03 -481.344323 0.4369 BFGS: 326 17:27:03 -464.170920 1.0775 BFGS: 327 17:27:03 -481.347703 0.4397 BFGS: 328 17:27:03 -481.349636 0.4404 BFGS: 329 17:27:03 -464.139582 1.0947 BFGS: 330 17:27:03 -464.170189 1.0723 BFGS: 331 17:27:03 -481.334525 0.4396 BFGS: 332 17:27:03 -481.342360 0.4404 BFGS: 333 17:27:04 -464.155975 1.0823 BFGS: 334 17:27:04 -481.348236 0.4409 BFGS: 335 17:27:04 -481.351604 0.4410 BFGS: 336 17:27:04 -464.130862 1.0974 BFGS: 337 17:27:04 -464.165337 1.0748 BFGS: 338 17:27:05 -481.336266 0.4418 BFGS: 339 17:27:05 -481.343737 0.4412 BFGS: 340 17:27:05 -464.150331 1.0845 BFGS: 341 17:27:05 -481.349537 0.4405 BFGS: 342 17:27:05 -464.173022 1.0691 BFGS: 343 17:27:06 -481.350554 0.4403 BFGS: 344 17:27:06 -481.351287 0.4402 BFGS: 345 17:27:06 -464.128667 1.0961 BFGS: 346 17:27:06 -464.165383 1.0736 BFGS: 347 17:27:06 -481.335252 0.4433 BFGS: 348 17:27:07 -481.342920 0.4416 BFGS: 349 17:27:07 -464.149583 1.0835 BFGS: 350 17:27:07 -481.349072 0.4402 BFGS: 351 17:27:07 -464.173812 1.0681 BFGS: 352 17:27:07 -481.350170 0.4399 BFGS: 353 17:27:08 -481.350962 0.4398 BFGS: 354 17:27:08 -464.127525 1.0961 BFGS: 355 17:27:08 -464.165789 1.0730 BFGS: 356 17:27:08 -481.334392 0.4432 BFGS: 357 17:27:09 -481.342200 0.4414 BFGS: 358 17:27:09 -464.149376 1.0834 BFGS: 359 17:27:09 -481.348597 0.4400 BFGS: 360 17:27:09 -464.174798 1.0674 BFGS: 361 17:27:09 -481.349754 0.4397 BFGS: 362 17:27:10 -481.350589 0.4396 BFGS: 363 17:27:10 -464.126523 1.0966 BFGS: 364 17:27:10 -464.166349 1.0726 BFGS: 365 17:27:10 -481.333456 0.4429 BFGS: 366 17:27:11 -481.341437 0.4412 BFGS: 367 17:27:11 -464.149302 1.0834 BFGS: 368 17:27:11 -481.348082 0.4398 BFGS: 369 17:27:11 -481.352214 0.4391 BFGS: 370 17:27:12 -464.121366 1.0996 BFGS: 371 17:27:12 -464.162517 1.0751 BFGS: 372 17:27:12 -481.335083 0.4423 BFGS: 373 17:27:12 -481.342821 0.4407 BFGS: 374 17:27:12 -464.145434 1.0857 BFGS: 375 17:27:13 -481.349306 0.4395 BFGS: 376 17:27:13 -464.173130 1.0686 BFGS: 377 17:27:13 -481.350482 0.4393 BFGS: 378 17:27:13 -481.351339 0.4392 BFGS: 379 17:27:13 -464.121972 1.0990 BFGS: 380 17:27:14 -464.164323 1.0739 BFGS: 381 17:27:14 -481.333676 0.4421 BFGS: 382 17:27:14 -481.341639 0.4406 BFGS: 383 17:27:14 -464.146576 1.0850 BFGS: 384 17:27:15 -481.348420 0.4395 BFGS: 385 17:27:15 -481.352728 0.4389 BFGS: 386 17:27:15 -464.117542 1.1015 BFGS: 387 17:27:15 -464.160989 1.0760 BFGS: 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1.2010 BFGS: 2652 17:33:21 -502.403909 1.1960 BFGS: 2653 17:33:21 -502.426101 1.1909 BFGS: 2654 17:33:21 -502.448175 1.1859 BFGS: 2655 17:33:21 -502.470131 1.1808 BFGS: 2656 17:33:21 -502.491969 1.1758 BFGS: 2657 17:33:21 -502.513689 1.1707 BFGS: 2658 17:33:22 -502.535291 1.1656 BFGS: 2659 17:33:22 -502.556774 1.1605 BFGS: 2660 17:33:22 -502.578138 1.1554 BFGS: 2661 17:33:22 -502.599384 1.1503 BFGS: 2662 17:33:22 -502.620511 1.1452 BFGS: 2663 17:33:22 -502.641519 1.1401 BFGS: 2664 17:33:23 -502.662409 1.1350 BFGS: 2665 17:33:23 -502.683179 1.1298 BFGS: 2666 17:33:23 -502.703830 1.1247 BFGS: 2667 17:33:23 -502.724361 1.1195 BFGS: 2668 17:33:23 -502.744774 1.1144 BFGS: 2669 17:33:23 -502.765066 1.1092 BFGS: 2670 17:33:24 -502.785240 1.1040 BFGS: 2671 17:33:24 -502.805293 1.0989 BFGS: 2672 17:33:24 -502.825227 1.0937 BFGS: 2673 17:33:24 -502.845042 1.0885 BFGS: 2674 17:33:24 -502.864736 1.0833 BFGS: 2675 17:33:24 -502.884311 1.0781 BFGS: 2676 17:33:25 -502.903765 1.0728 BFGS: 2677 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0.2023 BFGS: 2907 17:34:05 -504.631372 0.2008 BFGS: 2908 17:34:05 -504.633318 0.1994 BFGS: 2909 17:34:06 -504.635247 0.1979 BFGS: 2910 17:34:06 -504.637160 0.1965 BFGS: 2911 17:34:06 -504.639056 0.1950 BFGS: 2912 17:34:06 -504.640935 0.1936 BFGS: 2913 17:34:06 -504.642798 0.1922 BFGS: 2914 17:34:07 -504.644645 0.1907 BFGS: 2915 17:34:07 -504.646476 0.1893 BFGS: 2916 17:34:07 -504.648290 0.1879 BFGS: 2917 17:34:07 -504.650088 0.1865 BFGS: 2918 17:34:07 -504.651870 0.1850 BFGS: 2919 17:34:07 -504.653636 0.1836 BFGS: 2920 17:34:08 -504.655386 0.1822 BFGS: 2921 17:34:08 -504.657120 0.1808 BFGS: 2922 17:34:08 -504.658838 0.1794 BFGS: 2923 17:34:08 -504.660541 0.1780 BFGS: 2924 17:34:08 -504.662228 0.1766 BFGS: 2925 17:34:08 -504.663899 0.1752 BFGS: 2926 17:34:09 -504.665554 0.1738 BFGS: 2927 17:34:09 -504.667195 0.1724 BFGS: 2928 17:34:09 -504.668819 0.1710 BFGS: 2929 17:34:09 -504.670429 0.1696 BFGS: 2930 17:34:09 -504.672023 0.1682 BFGS: 2931 17:34:09 -504.673602 0.1668 BFGS: 2932 17:34:10 -504.675165 0.1655 BFGS: 2933 17:34:10 -504.676714 0.1641 BFGS: 2934 17:34:10 -504.678247 0.1627 BFGS: 2935 17:34:10 -504.679766 0.1614 BFGS: 2936 17:34:10 -504.681269 0.1600 BFGS: 2937 17:34:11 -504.682758 0.1586 BFGS: 2938 17:34:11 -504.684232 0.1573 BFGS: 2939 17:34:11 -504.685691 0.1559 BFGS: 2940 17:34:11 -504.687136 0.1546 BFGS: 2941 17:34:11 -504.688566 0.1532 BFGS: 2942 17:34:11 -504.689982 0.1519 BFGS: 2943 17:34:12 -504.691383 0.1506 BFGS: 2944 17:34:12 -504.692769 0.1492 BFGS: 2945 17:34:12 -504.694142 0.1479 BFGS: 2946 17:34:12 -504.695500 0.1466 BFGS: 2947 17:34:12 -504.696844 0.1452 BFGS: 2948 17:34:12 -504.698173 0.1439 BFGS: 2949 17:34:13 -504.699489 0.1426 BFGS: 2950 17:34:13 -504.700791 0.1413 BFGS: 2951 17:34:13 -504.702078 0.1400 BFGS: 2952 17:34:13 -504.703352 0.1386 BFGS: 2953 17:34:13 -504.704612 0.1373 BFGS: 2954 17:34:13 -504.705859 0.1360 BFGS: 2955 17:34:14 -504.707091 0.1347 BFGS: 2956 17:34:14 -504.708310 0.1334 BFGS: 2957 17:34:14 -504.709516 0.1321 BFGS: 2958 17:34:14 -504.710707 0.1309 BFGS: 2959 17:34:14 -504.711886 0.1296 BFGS: 2960 17:34:14 -504.713051 0.1283 BFGS: 2961 17:34:15 -504.714203 0.1270 BFGS: 2962 17:34:15 -504.715342 0.1257 BFGS: 2963 17:34:15 -504.716467 0.1245 BFGS: 2964 17:34:15 -504.717579 0.1232 BFGS: 2965 17:34:15 -504.718679 0.1219 BFGS: 2966 17:34:16 -504.719765 0.1207 BFGS: 2967 17:34:16 -504.720838 0.1194 BFGS: 2968 17:34:16 -504.721899 0.1181 BFGS: 2969 17:34:16 -504.722946 0.1169 BFGS: 2970 17:34:16 -504.723981 0.1156 BFGS: 2971 17:34:16 -504.725004 0.1144 BFGS: 2972 17:34:17 -504.726013 0.1131 BFGS: 2973 17:34:17 -504.727010 0.1119 BFGS: 2974 17:34:17 -504.727995 0.1107 BFGS: 2975 17:34:17 -504.728967 0.1094 BFGS: 2976 17:34:17 -504.729927 0.1082 BFGS: 2977 17:34:18 -504.730875 0.1070 BFGS: 2978 17:34:18 -504.731810 0.1058 BFGS: 2979 17:34:18 -504.732733 0.1045 BFGS: 2980 17:34:18 -504.733644 0.1033 BFGS: 2981 17:34:18 -504.734543 0.1021 BFGS: 2982 17:34:19 -504.735430 0.1009 BFGS: 2983 17:34:19 -504.736305 0.0997 BFGS: 2984 17:34:19 -504.737169 0.0985 BFGS: 2985 17:34:19 -504.738020 0.0973 BFGS: 2986 17:34:19 -504.738860 0.0961 BFGS: 2987 17:34:19 -504.739688 0.0949 BFGS: 2988 17:34:20 -504.740504 0.0937 BFGS: 2989 17:34:20 -504.741309 0.0925 BFGS: 2990 17:34:20 -504.742103 0.0913 BFGS: 2991 17:34:20 -504.742885 0.0902 BFGS: 2992 17:34:20 -504.743655 0.0890 BFGS: 2993 17:34:20 -504.744415 0.0878 BFGS: 2994 17:34:21 -504.745163 0.0867 BFGS: 2995 17:34:21 -504.745900 0.0855 BFGS: 2996 17:34:21 -504.746626 0.0843 BFGS: 2997 17:34:21 -504.747340 0.0832 BFGS: 2998 17:34:21 -504.748044 0.0820 BFGS: 2999 17:34:21 -504.748737 0.0809 BFGS: 3000 17:34:22 -504.749419 0.0797 BFGS: 3001 17:34:22 -504.750090 0.0786 BFGS: 3002 17:34:22 -504.750750 0.0774 BFGS: 3003 17:34:22 -504.751400 0.0763 BFGS: 3004 17:34:22 -504.752039 0.0752 BFGS: 3005 17:34:23 -504.752667 0.0740 BFGS: 3006 17:34:23 -504.753285 0.0729 BFGS: 3007 17:34:23 -504.753893 0.0718 BFGS: 3008 17:34:23 -504.754490 0.0707 BFGS: 3009 17:34:23 -504.755077 0.0695 BFGS: 3010 17:34:23 -504.755653 0.0684 BFGS: 3011 17:34:24 -504.756220 0.0673 BFGS: 3012 17:34:24 -504.756776 0.0662 BFGS: 3013 17:34:24 -504.757322 0.0651 BFGS: 3014 17:34:24 -504.757858 0.0640 BFGS: 3015 17:34:24 -504.758384 0.0629 BFGS: 3016 17:34:24 -504.758900 0.0618 BFGS: 3017 17:34:25 -504.759407 0.0607 BFGS: 3018 17:34:25 -504.759903 0.0596 BFGS: 3019 17:34:25 -504.760390 0.0586 BFGS: 3020 17:34:25 -504.760867 0.0575 BFGS: 3021 17:34:25 -504.761335 0.0564 BFGS: 3022 17:34:26 -504.761793 0.0553 BFGS: 3023 17:34:26 -504.762242 0.0543 BFGS: 3024 17:34:26 -504.762681 0.0532 BFGS: 3025 17:34:26 -504.763110 0.0522 BFGS: 3026 17:34:26 -504.763531 0.0511 BFGS: 3027 17:34:27 -504.763942 0.0500 BFGS: 3028 17:34:27 -504.764344 0.0490 BFGS: 3029 17:34:27 -504.764737 0.0479 BFGS: 3030 17:34:27 -504.765120 0.0469 BFGS: 3031 17:34:27 -504.765495 0.0459 BFGS: 3032 17:34:28 -504.765861 0.0448 BFGS: 3033 17:34:28 -504.766218 0.0438 BFGS: 3034 17:34:28 -504.766566 0.0428 BFGS: 3035 17:34:28 -504.766905 0.0417 BFGS: 3036 17:34:28 -504.767236 0.0407 BFGS: 3037 17:34:29 -504.767558 0.0397 BFGS: 3038 17:34:29 -504.767871 0.0387 BFGS: 3039 17:34:29 -504.768175 0.0377 BFGS: 3040 17:34:29 -504.768472 0.0367 BFGS: 3041 17:34:29 -504.768759 0.0357 BFGS: 3042 17:34:30 -504.769039 0.0347 BFGS: 3043 17:34:30 -504.769310 0.0337 BFGS: 3044 17:34:30 -504.769573 0.0327 BFGS: 3045 17:34:30 -504.769827 0.0317 BFGS: 3046 17:34:30 -504.770074 0.0307 BFGS: 3047 17:34:31 -504.770312 0.0298 BFGS: 3048 17:34:31 -504.770543 0.0288 BFGS: 3049 17:34:31 -504.770765 0.0278 BFGS: 3050 17:34:31 -504.770979 0.0268 BFGS: 3051 17:34:31 -504.771186 0.0259 BFGS: 3052 17:34:31 -504.771385 0.0249 BFGS: 3053 17:34:32 -504.771576 0.0240 BFGS: 3054 17:34:32 -504.771759 0.0230 BFGS: 3055 17:34:32 -504.771935 0.0221 BFGS: 3056 17:34:32 -504.772103 0.0211 BFGS: 3057 17:34:32 -504.772264 0.0202 BFGS: 3058 17:34:33 -504.772417 0.0192 BFGS: 3059 17:34:33 -504.772562 0.0183 BFGS: 3060 17:34:33 -504.772701 0.0174 BFGS: 3061 17:34:33 -504.772832 0.0165 BFGS: 3062 17:34:33 -504.772956 0.0155 BFGS: 3063 17:34:33 -504.773073 0.0146 BFGS: 3064 17:34:33 -504.773182 0.0137 BFGS: 3065 17:34:34 -504.773285 0.0128 BFGS: 3066 17:34:34 -504.773380 0.0119 BFGS: 3067 17:34:34 -504.773469 0.0110 BFGS: 3068 17:34:34 -504.773550 0.0101 BFGS: 3069 17:34:34 -504.773625 0.0092 BFGS: 3070 17:34:34 -504.773693 0.0083 BFGS: 3071 17:34:34 -491.758731 2.7325 BFGS: 3072 17:34:35 -504.773700 0.0080 BFGS: 3073 17:34:35 -504.773704 0.0078 BFGS: 3074 17:34:35 -491.793321 2.7242 BFGS: 3075 17:34:35 -491.793456 2.7179 BFGS: 3076 17:34:35 -491.795737 2.7143 BFGS: 3077 17:34:35 -491.799631 2.7100 BFGS: 3078 17:34:35 -491.804507 2.7052 BFGS: 3079 17:34:35 -491.809879 2.7001 BFGS: 3080 17:34:35 -491.815471 2.6948 BFGS: 3081 17:34:36 -491.821151 2.6893 BFGS: 3082 17:34:36 -491.826877 2.6837 BFGS: 3083 17:34:36 -491.832655 2.6779 BFGS: 3084 17:34:36 -491.838512 2.6720 BFGS: 3085 17:34:36 -491.844492 2.6660 BFGS: 3086 17:34:36 -491.850644 2.6599 BFGS: 3087 17:34:36 -491.857027 2.6536 BFGS: 3088 17:34:36 -491.863709 2.6472 BFGS: 3089 17:34:36 -491.870764 2.6405 BFGS: 3090 17:34:37 -491.878277 2.6337 BFGS: 3091 17:34:37 -491.886345 2.6266 BFGS: 3092 17:34:37 -491.895081 2.6192 BFGS: 3093 17:34:37 -491.904614 2.6115 BFGS: 3094 17:34:37 -491.915099 2.6035 BFGS: 3095 17:34:37 -491.926719 2.5950 BFGS: 3096 17:34:38 -491.939698 2.5861 BFGS: 3097 17:34:38 -491.954312 2.5766 BFGS: 3098 17:34:38 -491.970913 2.5665 BFGS: 3099 17:34:38 -491.989954 2.5555 BFGS: 3100 17:34:38 -492.012040 2.5436 BFGS: 3101 17:34:38 -492.038011 2.5303 BFGS: 3102 17:34:38 -492.069077 2.5154 BFGS: 3103 17:34:39 -492.107104 2.4983 BFGS: 3104 17:34:39 -492.155196 2.4779 BFGS: 3105 17:34:39 -492.219190 2.4523 BFGS: 3106 17:34:39 -492.312463 2.4171 BFGS: 3107 17:34:39 -492.480714 2.3565 BFGS: 3108 17:34:40 -497.838014 1.0193 BFGS: 3109 17:34:40 -497.863818 0.9651 BFGS: 3110 17:34:40 -497.892509 0.9018 BFGS: 3111 17:34:40 -497.921413 0.8323 BFGS: 3112 17:34:40 -497.951150 0.7529 BFGS: 3113 17:34:41 -497.981893 0.6596 BFGS: 3114 17:34:41 -498.014025 0.5440 BFGS: 3115 17:34:41 -498.048091 0.3833 BFGS: 3116 17:34:41 -498.079495 0.2197 BFGS: 3117 17:34:41 -498.083440 0.2118 BFGS: 3118 17:34:42 -498.086773 0.2044 BFGS: 3119 17:34:42 -498.089845 0.1975 BFGS: 3120 17:34:42 -498.092722 0.1912 BFGS: 3121 17:34:42 -498.095447 0.1854 BFGS: 3122 17:34:42 -498.098051 0.1799 BFGS: 3123 17:34:42 -498.100558 0.1748 BFGS: 3124 17:34:42 -498.102983 0.1698 BFGS: 3125 17:34:42 -498.105338 0.1651 BFGS: 3126 17:34:42 -498.107630 0.1605 BFGS: 3127 17:34:42 -498.109866 0.1560 BFGS: 3128 17:34:43 -498.112049 0.1517 BFGS: 3129 17:34:43 -498.114181 0.1474 BFGS: 3130 17:34:43 -498.116263 0.1432 BFGS: 3131 17:34:43 -498.118297 0.1390 BFGS: 3132 17:34:43 -498.120284 0.1349 BFGS: 3133 17:34:43 -498.122222 0.1308 BFGS: 3134 17:34:43 -498.124113 0.1268 BFGS: 3135 17:34:43 -498.125957 0.1228 BFGS: 3136 17:34:43 -498.127752 0.1189 BFGS: 3137 17:34:43 -498.129499 0.1150 BFGS: 3138 17:34:43 -498.131197 0.1111 BFGS: 3139 17:34:44 -498.132846 0.1072 BFGS: 3140 17:34:44 -498.134445 0.1033 BFGS: 3141 17:34:44 -498.135994 0.0995 BFGS: 3142 17:34:44 -498.137494 0.0957 BFGS: 3143 17:34:44 -498.138942 0.0919 BFGS: 3144 17:34:44 -498.140339 0.0881 BFGS: 3145 17:34:44 -498.141686 0.0843 BFGS: 3146 17:34:44 -498.142980 0.0805 BFGS: 3147 17:34:44 -498.144223 0.0768 BFGS: 3148 17:34:44 -498.145413 0.0730 BFGS: 3149 17:34:45 -498.146551 0.0693 BFGS: 3150 17:34:45 -498.147637 0.0656 BFGS: 3151 17:34:45 -498.148670 0.0618 BFGS: 3152 17:34:45 -498.149650 0.0581 BFGS: 3153 17:34:45 -498.150576 0.0544 BFGS: 3154 17:34:45 -498.151450 0.0507 BFGS: 3155 17:34:45 -498.152270 0.0470 BFGS: 3156 17:34:45 -498.153037 0.0433 BFGS: 3157 17:34:45 -498.153750 0.0401 BFGS: 3158 17:34:45 -498.154409 0.0374 BFGS: 3159 17:34:45 -497.336104 0.2014 BFGS: 3160 17:34:46 -497.336697 0.2008 BFGS: 3161 17:34:46 -497.337270 0.2006 BFGS: 3162 17:34:46 -497.337825 0.2004 BFGS: 3163 17:34:46 -497.338367 0.2001 BFGS: 3164 17:34:46 -497.338902 0.1997 BFGS: 3165 17:34:46 -497.339435 0.1993 BFGS: 3166 17:34:46 -497.339971 0.1987 BFGS: 3167 17:34:46 -497.340518 0.1980 BFGS: 3168 17:34:46 -497.341081 0.1972 BFGS: 3169 17:34:46 -497.341670 0.1962 BFGS: 3170 17:34:47 -497.342293 0.1949 BFGS: 3171 17:34:47 -497.342958 0.1935 BFGS: 3172 17:34:47 -497.343678 0.1917 BFGS: 3173 17:34:47 -497.344463 0.1897 BFGS: 3174 17:34:47 -497.345325 0.1873 BFGS: 3175 17:34:47 -497.346281 0.1845 BFGS: 3176 17:34:47 -497.347346 0.1813 BFGS: 3177 17:34:47 -497.348542 0.1775 BFGS: 3178 17:34:47 -497.349892 0.1730 BFGS: 3179 17:34:47 -497.351430 0.1677 BFGS: 3180 17:34:47 -497.353198 0.1614 BFGS: 3181 17:34:48 -497.355259 0.1537 BFGS: 3182 17:34:48 -497.357709 0.1441 BFGS: 3183 17:34:48 -497.360719 0.1315 BFGS: 3184 17:34:48 -497.364655 0.1132 BFGS: 3185 17:34:48 -497.370672 0.0982 BFGS: 3186 17:34:48 -497.376033 0.0934 BFGS: 3187 17:34:48 -497.377273 0.0894 BFGS: 3188 17:34:48 -497.378337 0.0856 BFGS: 3189 17:34:48 -497.379325 0.0819 BFGS: 3190 17:34:48 -497.380256 0.0781 BFGS: 3191 17:34:49 -497.381131 0.0744 BFGS: 3192 17:34:49 -497.381954 0.0707 BFGS: 3193 17:34:49 -497.382724 0.0670 BFGS: 3194 17:34:49 -497.383442 0.0633 BFGS: 3195 17:34:49 -497.384106 0.0596 BFGS: 3196 17:34:49 -497.384719 0.0559 BFGS: 3197 17:34:49 -497.385279 0.0522 BFGS: 3198 17:34:49 -497.385787 0.0486 BFGS: 3199 17:34:49 -497.386243 0.0450 BFGS: 3200 17:34:49 -497.386647 0.0414 BFGS: 3201 17:34:50 -497.387000 0.0378 BFGS: 3202 17:34:50 -497.387303 0.0343 BFGS: 3203 17:34:50 -497.387554 0.0308 BFGS: 3204 17:34:50 -497.387756 0.0274 BFGS: 3205 17:34:50 -497.387908 0.0252 BFGS: 3206 17:34:50 -497.388013 0.0261 BFGS: 3207 17:34:50 -497.388071 0.0271 BFGS: 3208 17:34:50 -497.388089 0.0279 BFGS: 3209 17:34:50 -497.388095 0.0280 BFGS: 3210 17:34:50 -497.388146 0.0286 BFGS: 3211 17:34:50 -497.388213 0.0289 BFGS: 3212 17:34:51 -497.388300 0.0290 BFGS: 3213 17:34:51 -497.388405 0.0289 BFGS: 3214 17:34:51 -497.388525 0.0286 BFGS: 3215 17:34:51 -497.388656 0.0282 BFGS: 3216 17:34:51 -497.388798 0.0277 BFGS: 3217 17:34:51 -497.388947 0.0271 BFGS: 3218 17:34:51 -497.389102 0.0264 BFGS: 3219 17:34:51 -497.389259 0.0256 BFGS: 3220 17:34:51 -497.389418 0.0248 BFGS: 3221 17:34:51 -497.389577 0.0239 BFGS: 3222 17:34:51 -497.389733 0.0229 BFGS: 3223 17:34:52 -497.389886 0.0219 BFGS: 3224 17:34:52 -497.390035 0.0209 BFGS: 3225 17:34:52 -497.390178 0.0198 BFGS: 3226 17:34:52 -497.390314 0.0187 BFGS: 3227 17:34:52 -497.390443 0.0175 BFGS: 3228 17:34:52 -497.390564 0.0164 BFGS: 3229 17:34:52 -497.390677 0.0152 BFGS: 3230 17:34:52 -497.390782 0.0140 BFGS: 3231 17:34:52 -497.390877 0.0129 BFGS: 3232 17:34:52 -497.390964 0.0117 BFGS: 3233 17:34:53 -497.391042 0.0105 BFGS: 3234 17:34:53 -497.391111 0.0093 BFGS: 3235 17:34:53 -497.391171 0.0082 BFGS: 3236 17:34:53 -497.391222 0.0071 BFGS: 3237 17:34:53 -497.391265 0.0059 BFGS: 3238 17:34:53 -497.391298 0.0047 BFGS: 3239 17:34:53 -497.391324 0.0035 BFGS: 3240 17:34:53 -497.391341 0.0023 BFGS: 3241 17:34:53 -497.391349 0.0011 BFGS: 3242 17:34:53 -497.391351 0.0003 BFGS: 3243 17:34:53 -497.391351 0.0003 BFGS: 3244 17:34:54 -497.391351 0.0001 BFGS: 3245 17:34:54 -497.391351 0.0001 BFGS: 3246 17:34:54 -497.391351 0.0000 BFGS: 3247 17:34:54 -497.391351 0.0000 BFGS: 3248 17:34:54 -497.391351 0.0000 BFGS: 3249 17:34:54 -497.391351 0.0000 BFGS: 3250 17:34:54 -497.391351 0.0000 BFGS: 3251 17:34:54 -497.391351 0.0000 BFGS: 3252 17:34:54 -497.391351 0.0000 BFGS: 3253 17:34:54 -497.391351 0.0000 BFGS: 3254 17:34:54 -497.391351 0.0000 Minimization converged after 3254 steps. Maximum force component: 1.5627404001655309e-09 eV/Angstrom Maximum stress component: 3.6053611216050313e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.55812295e-29 1.96709182e-01 9.54890440e-01] [0.00000000e+00 8.03290818e-01 9.54890440e-01] [3.03290818e-01 5.00000000e-01 4.54890440e-01] [6.96709182e-01 5.00000000e-01 4.54890440e-01] [5.00000000e-01 6.96709182e-01 5.45109560e-01] [5.00000000e-01 3.03290818e-01 5.45109560e-01] [1.96709182e-01 6.90139164e-29 4.51095601e-02] [8.03290818e-01 0.00000000e+00 4.51095601e-02] [1.32249714e-29 1.66726407e-01 8.72413677e-01] [6.18214061e-30 8.33273593e-01 8.72413677e-01] [3.33273593e-01 5.00000000e-01 3.72413677e-01] [6.66726407e-01 5.00000000e-01 3.72413677e-01] [5.00000000e-01 6.66726407e-01 6.27586323e-01] [5.00000000e-01 3.33273593e-01 6.27586323e-01] [1.66726407e-01 0.00000000e+00 1.27586323e-01] [8.33273593e-01 0.00000000e+00 1.27586323e-01] [1.85518919e-29 3.58620669e-01 5.17989550e-01] [0.00000000e+00 6.41379331e-01 5.17989550e-01] [1.41379331e-01 5.00000000e-01 1.79895497e-02] [8.58620669e-01 5.00000000e-01 1.79895497e-02] [5.00000000e-01 8.58620669e-01 9.82010450e-01] [5.00000000e-01 1.41379331e-01 9.82010450e-01] [3.58620669e-01 2.44587475e-29 4.82010450e-01] [6.41379331e-01 3.02425916e-29 4.82010450e-01] [0.00000000e+00 2.45524225e-01 5.89795068e-01] [0.00000000e+00 7.54475775e-01 5.89795068e-01] [2.54475775e-01 5.00000000e-01 8.97950677e-02] [7.45524225e-01 5.00000000e-01 8.97950677e-02] [5.00000000e-01 7.45524225e-01 9.10204932e-01] [5.00000000e-01 2.54475775e-01 9.10204932e-01] [2.45524225e-01 0.00000000e+00 4.10204932e-01] [7.54475775e-01 6.42944353e-29 4.10204932e-01] [1.71836231e-30 3.56479440e-01 6.60837504e-01] [5.96223004e-29 6.43520560e-01 6.60837504e-01] [1.43520560e-01 5.00000000e-01 1.60837504e-01] [8.56479440e-01 5.00000000e-01 1.60837504e-01] [5.00000000e-01 8.56479440e-01 8.39162496e-01] [5.00000000e-01 1.43520560e-01 8.39162496e-01] [3.56479440e-01 0.00000000e+00 3.39162496e-01] [6.43520560e-01 3.55922886e-29 3.39162496e-01] [1.85226021e-01 3.12658434e-01 4.75170251e-01] [8.14773979e-01 6.87341566e-01 4.75170251e-01] [1.87341566e-01 6.85226021e-01 9.75170251e-01] [8.12658434e-01 3.14773979e-01 9.75170251e-01] [3.14773979e-01 8.12658434e-01 2.48297492e-02] [6.85226021e-01 1.87341566e-01 2.48297492e-02] [3.12658434e-01 1.85226021e-01 5.24829749e-01] [6.87341566e-01 8.14773979e-01 5.24829749e-01] [3.14773979e-01 1.87341566e-01 2.48297492e-02] [6.85226021e-01 8.12658434e-01 2.48297492e-02] [3.12658434e-01 8.14773979e-01 5.24829749e-01] [6.87341566e-01 1.85226021e-01 5.24829749e-01] [1.85226021e-01 6.87341566e-01 4.75170251e-01] [8.14773979e-01 3.12658434e-01 4.75170251e-01] [1.87341566e-01 3.14773979e-01 9.75170251e-01] [8.12658434e-01 6.85226021e-01 9.75170251e-01] [2.00193743e-01 1.43085068e-01 5.94200509e-01] [7.99806257e-01 8.56914932e-01 5.94200509e-01] [3.56914932e-01 7.00193743e-01 9.42005090e-02] [6.43085068e-01 2.99806257e-01 9.42005090e-02] [2.99806257e-01 6.43085068e-01 9.05799491e-01] [7.00193743e-01 3.56914932e-01 9.05799491e-01] [1.43085068e-01 2.00193743e-01 4.05799491e-01] [8.56914932e-01 7.99806257e-01 4.05799491e-01] [2.99806257e-01 3.56914932e-01 9.05799491e-01] [7.00193743e-01 6.43085068e-01 9.05799491e-01] [1.43085068e-01 7.99806257e-01 4.05799491e-01] [8.56914932e-01 2.00193743e-01 4.05799491e-01] [2.00193743e-01 8.56914932e-01 5.94200509e-01] [7.99806257e-01 1.43085068e-01 5.94200509e-01] [3.56914932e-01 2.99806257e-01 9.42005090e-02] [6.43085068e-01 7.00193743e-01 9.42005090e-02] [3.18137670e-01 2.30084954e-01 6.55205064e-01] [6.81862330e-01 7.69915046e-01 6.55205064e-01] [2.69915046e-01 8.18137670e-01 1.55205064e-01] [7.30084954e-01 1.81862330e-01 1.55205064e-01] [1.81862330e-01 7.30084954e-01 8.44794936e-01] [8.18137670e-01 2.69915046e-01 8.44794936e-01] [2.30084954e-01 3.18137670e-01 3.44794936e-01] [7.69915046e-01 6.81862330e-01 3.44794936e-01] [1.81862330e-01 2.69915046e-01 8.44794936e-01] [8.18137670e-01 7.30084954e-01 8.44794936e-01] [2.30084954e-01 6.81862330e-01 3.44794936e-01] [7.69915046e-01 3.18137670e-01 3.44794936e-01] [3.18137670e-01 7.69915046e-01 6.55205064e-01] [6.81862330e-01 2.30084954e-01 6.55205064e-01] [2.69915046e-01 1.81862330e-01 1.55205064e-01] [7.30084954e-01 8.18137670e-01 1.55205064e-01] [1.84796401e-01 3.40694513e-01 7.00958290e-01] [8.15203599e-01 6.59305487e-01 7.00958290e-01] [1.59305487e-01 6.84796401e-01 2.00958290e-01] [8.40694513e-01 3.15203599e-01 2.00958290e-01] [3.15203599e-01 8.40694513e-01 7.99041710e-01] [6.84796401e-01 1.59305487e-01 7.99041710e-01] [3.40694513e-01 1.84796401e-01 2.99041710e-01] [6.59305487e-01 8.15203599e-01 2.99041710e-01] [3.15203599e-01 1.59305487e-01 7.99041710e-01] [6.84796401e-01 8.40694513e-01 7.99041710e-01] [3.40694513e-01 8.15203599e-01 2.99041710e-01] [6.59305487e-01 1.84796401e-01 2.99041710e-01] [1.84796401e-01 6.59305487e-01 7.00958290e-01] [8.15203599e-01 3.40694513e-01 7.00958290e-01] [1.59305487e-01 3.15203599e-01 2.00958290e-01] [8.40694513e-01 6.84796401e-01 2.00958290e-01]] cellpar = Cell([[10.306000898492133, 1.719852139570157e-36, 6.478484781703116e-37], [-2.007951766207999e-35, 10.306000898492135, 2.4827188219594674e-17], [2.7086739695221305e-36, 7.762162715259968e-17, 27.771974080651756]]) forces = [[ 7.16513712e-66 -2.03250030e-30 3.28623369e-29] [ 3.73934225e-66 1.07157167e-46 3.83393931e-29] [ 4.06500060e-30 -6.37652133e-10 1.25260300e-10] [-4.06500060e-30 6.37652133e-10 1.25260300e-10] [ 6.37652133e-10 3.50097845e-28 1.25260300e-10] [-6.37652133e-10 3.46032845e-28 1.25260300e-10] [-2.03250030e-30 -6.37652133e-10 -1.25260300e-10] [-1.01625015e-30 6.37652133e-10 -1.25260300e-10] [-6.37652133e-10 -3.50097845e-28 -1.25260300e-10] [ 6.37652133e-10 -3.54162846e-28 -1.25260300e-10] [ 5.34870872e-46 -3.02232751e-10 -5.53446036e-10] [ 4.06500060e-30 3.02232751e-10 -5.53446036e-10] [ 3.02232751e-10 -1.54152563e-27 -5.53446036e-10] [-3.02232751e-10 -1.54584469e-27 -5.53446036e-10] [-4.06500060e-30 -3.02232751e-10 5.53446036e-10] [-4.06500060e-30 3.02232751e-10 5.53446036e-10] [-3.02232751e-10 1.54889344e-27 5.53446036e-10] [ 3.02232751e-10 1.54584469e-27 5.53446036e-10] [-2.03250030e-30 4.70433911e-10 3.43417772e-10] [-2.03250030e-30 -4.70433911e-10 3.43417772e-10] [-4.70433911e-10 9.59839808e-28 3.43417772e-10] [ 4.70433911e-10 9.59839808e-28 3.43417772e-10] [-4.06500060e-30 4.70433911e-10 -3.43417772e-10] [ 8.83067288e-46 -4.70433911e-10 -3.43417772e-10] [ 4.70433911e-10 -9.61872308e-28 -3.43417772e-10] [-4.70433911e-10 -9.57807307e-28 -3.43417772e-10] [-4.06500060e-30 -1.56274040e-09 -3.17506434e-10] [-3.07570533e-45 1.56274040e-09 -3.17506434e-10] [ 1.56274040e-09 -8.92499840e-28 -3.17506434e-10] [-1.56274040e-09 -8.86402339e-28 -3.17506434e-10] [ 3.07570533e-45 -1.56274040e-09 3.17506434e-10] [ 2.03250030e-30 1.56274040e-09 3.17506434e-10] [-1.56274040e-09 8.88434839e-28 3.17506434e-10] [ 1.56274040e-09 8.87418589e-28 3.17506434e-10] [ 2.03250030e-30 1.21132750e-09 1.82350371e-10] [-2.03250030e-30 -1.21132750e-09 1.82350371e-10] [-1.21132750e-09 5.09662455e-28 1.82350371e-10] [ 1.21132750e-09 5.09662455e-28 1.82350371e-10] [-2.37785398e-45 1.21132750e-09 -1.82350371e-10] [ 2.34228375e-45 -1.21132750e-09 -1.82350371e-10] [ 1.21132750e-09 -5.10678706e-28 -1.82350371e-10] [-1.21132750e-09 -5.08646205e-28 -1.82350371e-10] [ 2.65503889e-10 -6.28457724e-10 9.80787785e-11] [-2.65503889e-10 6.28457724e-10 9.80787785e-11] [ 6.28457724e-10 2.65503889e-10 9.80787785e-11] [-6.28457724e-10 -2.65503889e-10 9.80787785e-11] [-2.65503889e-10 -6.28457724e-10 -9.80787785e-11] [ 2.65503889e-10 6.28457724e-10 -9.80787785e-11] [-6.28457724e-10 2.65503889e-10 -9.80787785e-11] [ 6.28457724e-10 -2.65503889e-10 -9.80787785e-11] [-2.65503889e-10 6.28457724e-10 -9.80787785e-11] [ 2.65503889e-10 -6.28457724e-10 -9.80787785e-11] [-6.28457724e-10 -2.65503889e-10 -9.80787785e-11] [ 6.28457724e-10 2.65503889e-10 -9.80787785e-11] [ 2.65503889e-10 6.28457724e-10 9.80787785e-11] [-2.65503889e-10 -6.28457724e-10 9.80787785e-11] [ 6.28457724e-10 -2.65503889e-10 9.80787785e-11] [-6.28457724e-10 2.65503889e-10 9.80787785e-11] [ 5.55255789e-11 7.81179702e-10 -6.54564669e-11] [-5.55255789e-11 -7.81179702e-10 -6.54564669e-11] [-7.81179702e-10 5.55255789e-11 -6.54564669e-11] [ 7.81179702e-10 -5.55255789e-11 -6.54564669e-11] [-5.55255789e-11 7.81179702e-10 6.54564669e-11] [ 5.55255789e-11 -7.81179702e-10 6.54564669e-11] [ 7.81179702e-10 5.55255789e-11 6.54564669e-11] [-7.81179702e-10 -5.55255789e-11 6.54564669e-11] [-5.55255789e-11 -7.81179702e-10 6.54564669e-11] [ 5.55255789e-11 7.81179702e-10 6.54564669e-11] [ 7.81179702e-10 -5.55255789e-11 6.54564669e-11] [-7.81179702e-10 5.55255789e-11 6.54564669e-11] [ 5.55255789e-11 -7.81179702e-10 -6.54564669e-11] [-5.55255789e-11 7.81179702e-10 -6.54564669e-11] [-7.81179702e-10 -5.55255789e-11 -6.54564669e-11] [ 7.81179702e-10 5.55255789e-11 -6.54564669e-11] [ 1.01529609e-09 -1.07543473e-09 4.49977399e-10] [-1.01529609e-09 1.07543473e-09 4.49977399e-10] [ 1.07543473e-09 1.01529609e-09 4.49977399e-10] [-1.07543473e-09 -1.01529609e-09 4.49977399e-10] [-1.01529609e-09 -1.07543473e-09 -4.49977399e-10] [ 1.01529609e-09 1.07543473e-09 -4.49977399e-10] [-1.07543473e-09 1.01529609e-09 -4.49977399e-10] [ 1.07543473e-09 -1.01529609e-09 -4.49977399e-10] [-1.01529609e-09 1.07543473e-09 -4.49977399e-10] [ 1.01529609e-09 -1.07543473e-09 -4.49977399e-10] [-1.07543473e-09 -1.01529609e-09 -4.49977399e-10] [ 1.07543473e-09 1.01529609e-09 -4.49977399e-10] [ 1.01529609e-09 1.07543473e-09 4.49977399e-10] [-1.01529609e-09 -1.07543473e-09 4.49977399e-10] [ 1.07543473e-09 -1.01529609e-09 4.49977399e-10] [-1.07543473e-09 1.01529609e-09 4.49977399e-10] [-3.23246173e-10 5.74646162e-10 7.07212231e-10] [ 3.23246173e-10 -5.74646162e-10 7.07212231e-10] [-5.74646162e-10 -3.23246173e-10 7.07212231e-10] [ 5.74646162e-10 3.23246173e-10 7.07212231e-10] [ 3.23246173e-10 5.74646162e-10 -7.07212231e-10] [-3.23246173e-10 -5.74646162e-10 -7.07212231e-10] [ 5.74646162e-10 -3.23246173e-10 -7.07212231e-10] [-5.74646162e-10 3.23246173e-10 -7.07212231e-10] [ 3.23246173e-10 -5.74646162e-10 -7.07212231e-10] [-3.23246173e-10 5.74646162e-10 -7.07212231e-10] [ 5.74646162e-10 3.23246173e-10 -7.07212231e-10] [-5.74646162e-10 -3.23246173e-10 -7.07212231e-10] [-3.23246173e-10 -5.74646162e-10 7.07212231e-10] [ 3.23246173e-10 5.74646162e-10 7.07212231e-10] [-5.74646162e-10 3.23246173e-10 7.07212231e-10] [ 5.74646162e-10 -3.23246173e-10 7.07212231e-10]] stress = [-1.47538259e-11 -1.47538259e-11 -3.60536112e-11 -9.60399782e-27 2.75615417e-33 6.71577990e-49] energy per atom = -4.692371234129471 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0