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: ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_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 -474.467654 1.3623 BFGS: 1 17:25:44 -475.449865 1.0848 BFGS: 2 17:25:45 -476.890298 0.6776 BFGS: 3 17:25:46 -477.460526 0.7180 BFGS: 4 17:25:46 -477.992632 0.6602 BFGS: 5 17:25:47 -478.591923 0.5033 BFGS: 6 17:25:47 -478.879969 0.3721 BFGS: 7 17:25:48 -479.003797 0.3719 BFGS: 8 17:25:48 -479.111123 0.3745 BFGS: 9 17:25:48 -479.199214 0.3748 BFGS: 10 17:25:49 -479.262349 0.3709 BFGS: 11 17:25:49 -479.301223 0.3644 BFGS: 12 17:25:49 -479.328774 0.3576 BFGS: 13 17:25:50 -479.353356 0.3510 BFGS: 14 17:25:50 -479.383271 0.3437 BFGS: 15 17:25:50 -479.418503 0.3359 BFGS: 16 17:25:51 -479.453733 0.3286 BFGS: 17 17:25:51 -479.489016 0.3215 BFGS: 18 17:25:52 -479.523502 0.3144 BFGS: 19 17:25:52 -479.556555 0.3075 BFGS: 20 17:25:53 -479.587924 0.3009 BFGS: 21 17:25:53 -479.617680 0.2946 BFGS: 22 17:25:53 -479.646084 0.2889 BFGS: 23 17:25:54 -479.673474 0.2838 BFGS: 24 17:25:54 -479.700194 0.2794 BFGS: 25 17:25:54 -479.726564 0.2758 BFGS: 26 17:25:55 -479.752871 0.2730 BFGS: 27 17:25:55 -479.779366 0.2708 BFGS: 28 17:25:55 -479.806513 0.2692 BFGS: 29 17:25:56 -479.834612 0.2682 BFGS: 30 17:25:56 -479.863799 0.2677 BFGS: 31 17:25:57 -479.894101 0.2676 BFGS: 32 17:25:57 -479.925488 0.2807 BFGS: 33 17:25:57 -479.957895 0.3056 BFGS: 34 17:25:58 -479.991245 0.3315 BFGS: 35 17:25:58 -480.025456 0.3584 BFGS: 36 17:25:58 -480.060444 0.3861 BFGS: 37 17:25:59 -480.096127 0.4145 BFGS: 38 17:25:59 -480.132421 0.4435 BFGS: 39 17:25:59 -480.169238 0.4777 BFGS: 40 17:25:59 -480.206487 0.5209 BFGS: 41 17:26:00 -480.244067 0.5650 BFGS: 42 17:26:00 -480.281867 0.6098 BFGS: 43 17:26:01 -480.319758 0.6553 BFGS: 44 17:26:01 -480.357595 0.7013 BFGS: 45 17:26:01 -480.395212 0.7477 BFGS: 46 17:26:01 -480.432421 0.7945 BFGS: 47 17:26:02 -480.469015 0.8416 BFGS: 48 17:26:02 -480.504773 0.8889 BFGS: 49 17:26:03 -480.539496 0.9363 BFGS: 50 17:26:03 -480.573244 0.9839 BFGS: 51 17:26:03 -480.605890 1.0313 BFGS: 52 17:26:03 -480.637519 1.0785 BFGS: 53 17:26:03 -480.668203 1.1254 BFGS: 54 17:26:04 -480.698042 1.1720 BFGS: 55 17:26:04 -480.727176 1.2180 BFGS: 56 17:26:04 -480.755782 1.2634 BFGS: 57 17:26:04 -480.784066 1.3080 BFGS: 58 17:26:04 -480.812245 1.3516 BFGS: 59 17:26:05 -480.840535 1.3941 BFGS: 60 17:26:05 -480.869136 1.4352 BFGS: 61 17:26:05 -480.898230 1.4748 BFGS: 62 17:26:05 -480.927976 1.5128 BFGS: 63 17:26:06 -480.958514 1.5490 BFGS: 64 17:26:06 -480.989956 1.5834 BFGS: 65 17:26:06 -481.022395 1.6158 BFGS: 66 17:26:07 -481.055898 1.6461 BFGS: 67 17:26:07 -481.090508 1.6744 BFGS: 68 17:26:07 -481.126247 1.7006 BFGS: 69 17:26:07 -481.163115 1.7249 BFGS: 70 17:26:08 -481.201096 1.7471 BFGS: 71 17:26:08 -481.240157 1.7674 BFGS: 72 17:26:08 -481.280253 1.7859 BFGS: 73 17:26:09 -481.321331 1.8026 BFGS: 74 17:26:09 -481.363328 1.8177 BFGS: 75 17:26:10 -481.406180 1.8313 BFGS: 76 17:26:11 -481.449817 1.8435 BFGS: 77 17:26:11 -481.494170 1.8543 BFGS: 78 17:26:11 -481.539168 1.8639 BFGS: 79 17:26:11 -481.584744 1.8724 BFGS: 80 17:26:11 -481.630831 1.8799 BFGS: 81 17:26:12 -481.677366 1.8865 BFGS: 82 17:26:12 -481.724292 1.8923 BFGS: 83 17:26:12 -481.771553 1.8974 BFGS: 84 17:26:12 -481.819102 1.9019 BFGS: 85 17:26:12 -481.866898 1.9059 BFGS: 86 17:26:13 -481.914904 1.9094 BFGS: 87 17:26:13 -481.963093 1.9125 BFGS: 88 17:26:13 -482.011442 1.9153 BFGS: 89 17:26:13 -482.059934 1.9178 BFGS: 90 17:26:13 -482.108559 1.9201 BFGS: 91 17:26:13 -482.157306 1.9221 BFGS: 92 17:26:14 -482.206167 1.9240 BFGS: 93 17:26:14 -482.255136 1.9257 BFGS: 94 17:26:14 -482.304216 1.9272 BFGS: 95 17:26:14 -482.353430 1.9285 BFGS: 96 17:26:14 -482.402805 1.9295 BFGS: 97 17:26:14 -482.452370 1.9301 BFGS: 98 17:26:14 -482.502157 1.9304 BFGS: 99 17:26:14 -482.552195 1.9303 BFGS: 100 17:26:15 -482.602514 1.9298 BFGS: 101 17:26:15 -482.653142 1.9287 BFGS: 102 17:26:15 -482.704106 1.9271 BFGS: 103 17:26:15 -482.755431 1.9249 BFGS: 104 17:26:15 -482.807139 1.9221 BFGS: 105 17:26:15 -482.859252 1.9186 BFGS: 106 17:26:16 -482.911787 1.9145 BFGS: 107 17:26:16 -482.964761 1.9096 BFGS: 108 17:26:16 -483.018185 1.9041 BFGS: 109 17:26:16 -483.072071 1.8977 BFGS: 110 17:26:16 -483.126426 1.8906 BFGS: 111 17:26:16 -483.181255 1.8826 BFGS: 112 17:26:17 -483.236562 1.8739 BFGS: 113 17:26:17 -483.292346 1.8643 BFGS: 114 17:26:17 -483.348608 1.8539 BFGS: 115 17:26:17 -483.405345 1.8427 BFGS: 116 17:26:17 -483.462553 1.8307 BFGS: 117 17:26:17 -483.520227 1.8178 BFGS: 118 17:26:18 -483.578362 1.8041 BFGS: 119 17:26:18 -483.636953 1.7897 BFGS: 120 17:26:18 -483.695994 1.7744 BFGS: 121 17:26:18 -483.755482 1.7584 BFGS: 122 17:26:18 -483.815413 1.7416 BFGS: 123 17:26:18 -483.875785 1.7241 BFGS: 124 17:26:19 -483.936599 1.7058 BFGS: 125 17:26:19 -483.997857 1.6868 BFGS: 126 17:26:19 -484.059563 1.6672 BFGS: 127 17:26:19 -484.121726 1.6468 BFGS: 128 17:26:19 -484.184355 1.6258 BFGS: 129 17:26:20 -484.247462 1.6042 BFGS: 130 17:26:20 -484.311064 1.5820 BFGS: 131 17:26:20 -484.375177 1.5591 BFGS: 132 17:26:20 -484.439816 1.5356 BFGS: 133 17:26:20 -484.504999 1.5115 BFGS: 134 17:26:20 -484.570738 1.4869 BFGS: 135 17:26:20 -484.637039 1.4616 BFGS: 136 17:26:20 -484.703901 1.4357 BFGS: 137 17:26:20 -484.771308 1.4093 BFGS: 138 17:26:20 -484.839228 1.3822 BFGS: 139 17:26:20 -484.907608 1.3546 BFGS: 140 17:26:21 -484.976370 1.3263 BFGS: 141 17:26:21 -485.045411 1.2974 BFGS: 142 17:26:21 -485.114600 1.2678 BFGS: 143 17:26:21 -485.183781 1.2376 BFGS: 144 17:26:21 -485.252781 1.2068 BFGS: 145 17:26:21 -485.321419 1.1755 BFGS: 146 17:26:21 -485.389513 1.1436 BFGS: 147 17:26:21 -485.456900 1.1151 BFGS: 148 17:26:21 -485.523444 1.0920 BFGS: 149 17:26:22 -485.589049 1.0680 BFGS: 150 17:26:22 -485.653668 1.0435 BFGS: 151 17:26:22 -485.717305 1.0185 BFGS: 152 17:26:22 -485.779393 0.9935 BFGS: 153 17:26:22 -485.839843 1.0021 BFGS: 154 17:26:22 -485.898983 1.0116 BFGS: 155 17:26:22 -485.957172 1.0207 BFGS: 156 17:26:22 -486.014797 1.0296 BFGS: 157 17:26:22 -486.072269 1.0384 BFGS: 158 17:26:23 -486.129975 1.0472 BFGS: 159 17:26:23 -486.191643 1.0562 BFGS: 160 17:26:23 -486.260920 1.0646 BFGS: 161 17:26:23 -486.341947 1.0730 BFGS: 162 17:26:23 -486.437513 1.0806 BFGS: 163 17:26:23 -486.551201 1.0882 BFGS: 164 17:26:23 -486.684136 1.0955 BFGS: 165 17:26:23 -486.837968 1.1031 BFGS: 166 17:26:24 -487.011761 1.1106 BFGS: 167 17:26:24 -487.203795 1.1181 BFGS: 168 17:26:24 -487.408684 1.1252 BFGS: 169 17:26:24 -487.619696 1.1317 BFGS: 170 17:26:24 -487.827678 1.1375 BFGS: 171 17:26:24 -488.023968 1.1426 BFGS: 172 17:26:24 -488.232079 1.1471 BFGS: 173 17:26:25 -488.453633 1.1505 BFGS: 174 17:26:25 -488.667359 1.1499 BFGS: 175 17:26:25 -488.839233 1.1444 BFGS: 176 17:26:25 -488.992730 1.1385 BFGS: 177 17:26:25 -489.119396 1.1296 BFGS: 178 17:26:25 -489.235257 1.1215 BFGS: 179 17:26:25 -489.335166 1.1113 BFGS: 180 17:26:25 -489.429057 1.1018 BFGS: 181 17:26:25 -489.513766 1.0944 BFGS: 182 17:26:26 -489.594922 1.0934 BFGS: 183 17:26:26 -489.671035 1.0932 BFGS: 184 17:26:26 -489.744992 1.0896 BFGS: 185 17:26:26 -489.816329 1.0863 BFGS: 186 17:26:26 -489.886433 1.0808 BFGS: 187 17:26:26 -489.955280 1.0753 BFGS: 188 17:26:26 -490.023517 1.0685 BFGS: 189 17:26:27 -490.091237 1.0614 BFGS: 190 17:26:27 -490.158737 1.0536 BFGS: 191 17:26:27 -490.226102 1.0453 BFGS: 192 17:26:27 -490.293462 1.0366 BFGS: 193 17:26:27 -490.360864 1.0275 BFGS: 194 17:26:27 -490.428354 1.0180 BFGS: 195 17:26:27 -490.495943 1.0082 BFGS: 196 17:26:27 -490.563633 0.9980 BFGS: 197 17:26:28 -490.631411 0.9876 BFGS: 198 17:26:28 -490.699255 0.9773 BFGS: 199 17:26:28 -490.767135 0.9671 BFGS: 200 17:26:28 -490.835016 0.9564 BFGS: 201 17:26:28 -490.902860 0.9449 BFGS: 202 17:26:28 -490.970626 0.9329 BFGS: 203 17:26:28 -491.038271 0.9201 BFGS: 204 17:26:29 -491.105751 0.9067 BFGS: 205 17:26:29 -491.173024 0.8935 BFGS: 206 17:26:29 -491.240048 0.8803 BFGS: 207 17:26:29 -491.306785 0.8668 BFGS: 208 17:26:29 -491.373198 0.8529 BFGS: 209 17:26:29 -491.439255 0.8386 BFGS: 210 17:26:29 -491.504932 0.8238 BFGS: 211 17:26:29 -491.570209 0.8086 BFGS: 212 17:26:29 -491.635079 0.7928 BFGS: 213 17:26:30 -491.699543 0.7765 BFGS: 214 17:26:30 -491.763619 0.7597 BFGS: 215 17:26:30 -491.827340 0.7422 BFGS: 216 17:26:30 -491.890754 0.7241 BFGS: 217 17:26:30 -491.953930 0.7055 BFGS: 218 17:26:30 -492.016956 0.6863 BFGS: 219 17:26:30 -492.079987 0.6670 BFGS: 220 17:26:31 -492.143165 0.6473 BFGS: 221 17:26:31 -492.206714 0.6273 BFGS: 222 17:26:31 -492.270852 0.6070 BFGS: 223 17:26:31 -492.335777 0.5862 BFGS: 224 17:26:31 -492.401676 0.5769 BFGS: 225 17:26:31 -492.468714 0.5920 BFGS: 226 17:26:31 -492.537035 0.6069 BFGS: 227 17:26:32 -492.606759 0.6215 BFGS: 228 17:26:32 -492.677977 0.6359 BFGS: 229 17:26:32 -492.750750 0.6499 BFGS: 230 17:26:32 -492.825109 0.6634 BFGS: 231 17:26:32 -492.901051 0.6766 BFGS: 232 17:26:32 -492.978545 0.6894 BFGS: 233 17:26:32 -493.057530 0.7017 BFGS: 234 17:26:32 -493.137918 0.7135 BFGS: 235 17:26:33 -493.219597 0.7249 BFGS: 236 17:26:33 -493.302433 0.7358 BFGS: 237 17:26:33 -493.386275 0.7464 BFGS: 238 17:26:33 -493.470949 0.7565 BFGS: 239 17:26:33 -493.556261 0.7662 BFGS: 240 17:26:33 -493.641956 0.7757 BFGS: 241 17:26:33 -493.728661 0.7846 BFGS: 242 17:26:33 -493.816867 0.7928 BFGS: 243 17:26:33 -493.906930 0.8000 BFGS: 244 17:26:34 -493.999078 0.8063 BFGS: 245 17:26:34 -494.093356 0.8115 BFGS: 246 17:26:34 -494.189602 0.8157 BFGS: 247 17:26:34 -494.287478 0.8190 BFGS: 248 17:26:34 -494.386543 0.8215 BFGS: 249 17:26:34 -494.486329 0.8234 BFGS: 250 17:26:35 -494.586404 0.8249 BFGS: 251 17:26:35 -494.686401 0.8262 BFGS: 252 17:26:35 -494.786025 0.8272 BFGS: 253 17:26:35 -494.885053 0.8281 BFGS: 254 17:26:35 -494.983317 0.8290 BFGS: 255 17:26:35 -495.080693 0.8299 BFGS: 256 17:26:35 -495.177094 0.8308 BFGS: 257 17:26:36 -495.272459 0.8317 BFGS: 258 17:26:36 -495.366744 0.8327 BFGS: 259 17:26:36 -495.459922 0.8337 BFGS: 260 17:26:36 -495.551975 0.8347 BFGS: 261 17:26:37 -495.642893 0.8357 BFGS: 262 17:26:37 -495.732671 0.8368 BFGS: 263 17:26:37 -495.821308 0.8379 BFGS: 264 17:26:37 -495.908806 0.8389 BFGS: 265 17:26:37 -495.995170 0.8400 BFGS: 266 17:26:37 -496.080404 0.8411 BFGS: 267 17:26:37 -496.164516 0.8421 BFGS: 268 17:26:37 -496.247514 0.8432 BFGS: 269 17:26:38 -496.329405 0.8442 BFGS: 270 17:26:38 -496.410199 0.8579 BFGS: 271 17:26:38 -496.489906 0.8835 BFGS: 272 17:26:38 -496.568536 0.9093 BFGS: 273 17:26:38 -496.646099 0.9351 BFGS: 274 17:26:38 -496.722609 0.9610 BFGS: 275 17:26:38 -496.798079 0.9869 BFGS: 276 17:26:38 -496.872522 1.0128 BFGS: 277 17:26:38 -496.945953 1.0387 BFGS: 278 17:26:38 -497.018390 1.0647 BFGS: 279 17:26:38 -497.089850 1.0906 BFGS: 280 17:26:38 -497.160353 1.1166 BFGS: 281 17:26:39 -497.229920 1.1425 BFGS: 282 17:26:39 -497.298574 1.1684 BFGS: 283 17:26:39 -497.366339 1.1943 BFGS: 284 17:26:39 -497.433241 1.2201 BFGS: 285 17:26:39 -497.499310 1.2459 BFGS: 286 17:26:39 -497.564576 1.2717 BFGS: 287 17:26:39 -497.629070 1.2974 BFGS: 288 17:26:39 -497.692829 1.3231 BFGS: 289 17:26:39 -497.755887 1.3487 BFGS: 290 17:26:39 -497.818283 1.3742 BFGS: 291 17:26:40 -497.880059 1.3997 BFGS: 292 17:26:40 -497.941258 1.4251 BFGS: 293 17:26:40 -498.001923 1.4505 BFGS: 294 17:26:40 -498.062102 1.4758 BFGS: 295 17:26:40 -498.121844 1.5010 BFGS: 296 17:26:40 -498.181201 1.5262 BFGS: 297 17:26:40 -498.240227 1.5513 BFGS: 298 17:26:40 -498.298976 1.5764 BFGS: 299 17:26:40 -498.357509 1.6014 BFGS: 300 17:26:40 -498.415887 1.6264 BFGS: 301 17:26:40 -498.474176 1.6513 BFGS: 302 17:26:40 -498.532445 1.6761 BFGS: 303 17:26:40 -498.590770 1.7010 BFGS: 304 17:26:41 -498.649233 1.7258 BFGS: 305 17:26:41 -498.707925 1.7507 BFGS: 306 17:26:41 -498.766950 1.7755 BFGS: 307 17:26:41 -498.826432 1.8004 BFGS: 308 17:26:41 -498.886520 1.8253 BFGS: 309 17:26:41 -498.947411 1.8504 BFGS: 310 17:26:41 -499.009377 1.8756 BFGS: 311 17:26:41 -499.072827 1.9009 BFGS: 312 17:26:42 -499.138381 1.9263 BFGS: 313 17:26:42 -499.206524 1.9513 BFGS: 314 17:26:42 -499.276937 1.9763 BFGS: 315 17:26:42 -499.348629 2.0022 BFGS: 316 17:26:42 -499.422334 2.0287 BFGS: 317 17:26:42 -499.496119 2.0546 BFGS: 318 17:26:42 -499.570811 2.0802 BFGS: 319 17:26:42 -499.646493 2.1054 BFGS: 320 17:26:42 -499.723775 2.1304 BFGS: 321 17:26:42 -499.802415 2.1550 BFGS: 322 17:26:43 -499.882754 2.1799 BFGS: 323 17:26:43 -499.964293 2.2046 BFGS: 324 17:26:43 -500.047223 2.2297 BFGS: 325 17:26:43 -500.130888 2.2549 BFGS: 326 17:26:43 -500.215447 2.2806 BFGS: 327 17:26:43 -500.300144 2.3064 BFGS: 328 17:26:43 -500.385210 2.3330 BFGS: 329 17:26:44 -500.469799 2.3597 BFGS: 330 17:26:44 -500.554324 2.3873 BFGS: 331 17:26:44 -500.637586 2.4149 BFGS: 332 17:26:44 -500.721551 2.4439 BFGS: 333 17:26:44 -500.804113 2.4725 BFGS: 334 17:26:44 -500.886919 2.5021 BFGS: 335 17:26:44 -500.969109 2.5319 BFGS: 336 17:26:44 -501.051257 2.5624 BFGS: 337 17:26:45 -501.133162 2.5933 BFGS: 338 17:26:45 -501.215029 2.6245 BFGS: 339 17:26:45 -501.296847 2.6562 BFGS: 340 17:26:45 -501.378413 2.6880 BFGS: 341 17:26:45 -501.459189 2.7199 BFGS: 342 17:26:45 -501.539315 2.7516 BFGS: 343 17:26:46 -501.618919 2.7834 BFGS: 344 17:26:46 -501.698114 2.8150 BFGS: 345 17:26:46 -501.777006 2.8466 BFGS: 346 17:26:46 -501.855697 2.8782 BFGS: 347 17:26:46 -501.934276 2.9097 BFGS: 348 17:26:47 -502.012799 2.9411 BFGS: 349 17:26:47 -502.091253 2.9724 BFGS: 350 17:26:47 -502.169624 3.0035 BFGS: 351 17:26:47 -502.247906 3.0345 BFGS: 352 17:26:47 -502.326097 3.0654 BFGS: 353 17:26:48 -502.404195 3.0961 BFGS: 354 17:26:48 -502.482202 3.1267 BFGS: 355 17:26:48 -502.560119 3.1571 BFGS: 356 17:26:48 -502.637948 3.1874 BFGS: 357 17:26:49 -502.715690 3.2174 BFGS: 358 17:26:49 -502.793348 3.2473 BFGS: 359 17:26:49 -502.870923 3.2769 BFGS: 360 17:26:49 -502.948419 3.3064 BFGS: 361 17:26:49 -503.025836 3.3356 BFGS: 362 17:26:50 -503.103179 3.3645 BFGS: 363 17:26:50 -503.180450 3.3932 BFGS: 364 17:26:50 -503.257653 3.4217 BFGS: 365 17:26:50 -503.334793 3.4498 BFGS: 366 17:26:51 -503.411873 3.4777 BFGS: 367 17:26:51 -503.488898 3.5052 BFGS: 368 17:26:51 -503.565873 3.5324 BFGS: 369 17:26:52 -503.642805 3.5592 BFGS: 370 17:26:52 -503.719699 3.5857 BFGS: 371 17:26:53 -503.796560 3.6118 BFGS: 372 17:26:53 -503.873395 3.6375 BFGS: 373 17:26:53 -503.950209 3.6628 BFGS: 374 17:26:53 -504.027009 3.6875 BFGS: 375 17:26:54 -504.103798 3.7118 BFGS: 376 17:26:54 -504.180582 3.7356 BFGS: 377 17:26:54 -504.257364 3.7588 BFGS: 378 17:26:54 -504.334145 3.7813 BFGS: 379 17:26:54 -504.410927 3.8033 BFGS: 380 17:26:54 -504.487707 3.8244 BFGS: 381 17:26:54 -504.564482 3.8449 BFGS: 382 17:26:54 -504.641245 3.8644 BFGS: 383 17:26:54 -504.717987 3.8831 BFGS: 384 17:26:55 -504.794703 3.9008 BFGS: 385 17:26:55 -504.871569 3.9171 BFGS: 386 17:26:55 -504.949681 3.9322 BFGS: 387 17:26:55 -505.030305 3.9452 BFGS: 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704 17:27:30 -569.238737 0.7663 BFGS: 705 17:27:30 -569.259197 0.7551 BFGS: 706 17:27:30 -569.273971 0.7598 BFGS: 707 17:27:30 -569.288671 0.7639 BFGS: 708 17:27:30 -569.306390 0.7654 BFGS: 709 17:27:30 -569.342704 0.7622 BFGS: 710 17:27:31 -569.415328 0.7525 BFGS: 711 17:27:31 -569.524082 0.7234 BFGS: 712 17:27:31 -569.601060 0.7066 BFGS: 713 17:27:31 -569.674376 0.6923 BFGS: 714 17:27:31 -569.747461 0.6792 BFGS: 715 17:27:31 -569.820508 0.6667 BFGS: 716 17:27:31 -569.892735 0.6547 BFGS: 717 17:27:31 -569.962960 0.6429 BFGS: 718 17:27:32 -570.029842 0.6314 BFGS: 719 17:27:32 -570.092019 0.6200 BFGS: 720 17:27:32 -570.148196 0.6086 BFGS: 721 17:27:32 -570.197207 0.5973 BFGS: 722 17:27:32 -570.238055 0.5859 BFGS: 723 17:27:32 -570.269969 0.5744 BFGS: 724 17:27:32 -570.292498 0.5626 BFGS: 725 17:27:33 -570.305804 0.5502 BFGS: 726 17:27:33 -570.310997 0.5426 BFGS: 727 17:27:33 -570.314688 0.5368 BFGS: 728 17:27:33 -570.318107 0.5324 BFGS: 729 17:27:33 -570.321236 0.5299 BFGS: 730 17:27:33 -570.323174 0.5298 BFGS: 731 17:27:33 -570.324304 0.5302 BFGS: 732 17:27:33 -570.325074 0.5299 BFGS: 733 17:27:34 -570.325661 0.5284 BFGS: 734 17:27:34 -570.326054 0.5262 BFGS: 735 17:27:34 -570.326271 0.5243 BFGS: 736 17:27:34 -570.326388 0.5231 BFGS: 737 17:27:34 -570.326454 0.5224 BFGS: 738 17:27:34 -570.326503 0.5222 BFGS: 739 17:27:34 -570.326545 0.5225 BFGS: 740 17:27:34 -570.326574 0.5231 BFGS: 741 17:27:35 -570.326590 0.5237 BFGS: 742 17:27:35 -570.326597 0.5241 BFGS: 743 17:27:35 -570.326601 0.5244 BFGS: 744 17:27:35 -570.326604 0.5246 BFGS: 745 17:27:35 -570.326605 0.5247 BFGS: 746 17:27:35 -570.326606 0.5248 BFGS: 747 17:27:35 -570.326607 0.5247 BFGS: 748 17:27:35 -570.326607 0.5247 BFGS: 749 17:27:36 -570.326607 0.5247 BFGS: 750 17:27:36 -570.326607 0.5247 BFGS: 751 17:27:36 -570.326607 0.5247 BFGS: 752 17:27:36 -570.326607 0.5247 BFGS: 753 17:27:36 -570.326607 0.5247 BFGS: 754 17:27:36 -570.326607 0.5247 BFGS: 755 17:27:36 -570.326607 0.5247 BFGS: 756 17:27:36 -570.326607 0.5247 BFGS: 757 17:27:37 -570.326607 0.5247 BFGS: 758 17:27:37 -570.326607 0.5247 BFGS: 759 17:27:37 -570.326607 0.5247 BFGS: 760 17:27:37 -570.326607 0.5247 BFGS: 761 17:27:37 -570.326607 0.5247 BFGS: 762 17:27:37 -570.326607 0.5247 BFGS: 763 17:27:37 -570.326607 0.5247 BFGS: 764 17:27:37 -570.326607 0.5247 BFGS: 765 17:27:38 -570.326608 0.5247 BFGS: 766 17:27:38 -570.326608 0.5247 BFGS: 767 17:27:38 -570.326608 0.5247 BFGS: 768 17:27:38 -570.326609 0.5248 BFGS: 769 17:27:38 -570.326613 0.5249 BFGS: 770 17:27:38 -570.326621 0.5250 BFGS: 771 17:27:39 -570.326643 0.5251 BFGS: 772 17:27:39 -570.326699 0.5254 BFGS: 773 17:27:39 -570.326842 0.5257 BFGS: 774 17:27:39 -570.327208 0.5260 BFGS: 775 17:27:39 -570.328131 0.5262 BFGS: 776 17:27:39 -570.330422 0.5260 BFGS: 777 17:27:39 -570.335988 0.5243 BFGS: 778 17:27:40 -570.349077 0.5196 BFGS: 779 17:27:40 -570.378204 0.5084 BFGS: 780 17:27:40 -570.436779 0.4864 BFGS: 781 17:27:40 -570.505357 0.4644 BFGS: 782 17:27:40 -570.581797 0.4432 BFGS: 783 17:27:40 -570.660497 0.4226 BFGS: 784 17:27:41 -570.731096 0.4023 BFGS: 785 17:27:41 -570.770620 0.3870 BFGS: 786 17:27:41 -570.776793 0.3904 BFGS: 787 17:27:41 -570.780242 0.3976 BFGS: 788 17:27:41 -570.780723 0.3986 BFGS: 789 17:27:41 -570.781035 0.3991 BFGS: 790 17:27:41 -570.781056 0.3986 BFGS: 791 17:27:41 -570.781076 0.3974 BFGS: 792 17:27:42 -570.781076 0.3973 BFGS: 793 17:27:42 -570.781077 0.3973 BFGS: 794 17:27:42 -570.781077 0.3973 BFGS: 795 17:27:42 -570.781077 0.3973 BFGS: 796 17:27:42 -570.781078 0.3973 BFGS: 797 17:27:42 -570.781080 0.3973 BFGS: 798 17:27:42 -570.781085 0.3973 BFGS: 799 17:27:43 -570.781097 0.3973 BFGS: 800 17:27:43 -570.781129 0.3973 BFGS: 801 17:27:43 -570.781214 0.3973 BFGS: 802 17:27:43 -570.781435 0.3972 BFGS: 803 17:27:43 -570.782017 0.3969 BFGS: 804 17:27:43 -570.783541 0.3959 BFGS: 805 17:27:43 -570.787533 0.3930 BFGS: 806 17:27:44 -570.797908 0.3853 BFGS: 807 17:27:44 -570.812488 0.3756 BFGS: 808 17:27:44 -570.828096 0.3667 BFGS: 809 17:27:44 -570.844651 0.3582 BFGS: 810 17:27:44 -570.861887 0.3500 BFGS: 811 17:27:44 -570.879589 0.3420 BFGS: 812 17:27:44 -570.897593 0.3341 BFGS: 813 17:27:45 -570.915768 0.3264 BFGS: 814 17:27:45 -570.934004 0.3188 BFGS: 815 17:27:45 -570.952209 0.3113 BFGS: 816 17:27:45 -570.970303 0.3038 BFGS: 817 17:27:45 -570.988217 0.2964 BFGS: 818 17:27:45 -571.005893 0.2891 BFGS: 819 17:27:45 -571.023280 0.2817 BFGS: 820 17:27:46 -571.040339 0.2744 BFGS: 821 17:27:46 -571.057033 0.2671 BFGS: 822 17:27:46 -571.073333 0.2609 BFGS: 823 17:27:46 -571.089217 0.2598 BFGS: 824 17:27:46 -571.104664 0.2588 BFGS: 825 17:27:46 -571.119658 0.2578 BFGS: 826 17:27:47 -571.134186 0.2569 BFGS: 827 17:27:47 -571.148239 0.2560 BFGS: 828 17:27:47 -571.161808 0.2553 BFGS: 829 17:27:47 -571.174888 0.2546 BFGS: 830 17:27:47 -571.187474 0.2540 BFGS: 831 17:27:47 -571.199565 0.2536 BFGS: 832 17:27:47 -571.211162 0.2532 BFGS: 833 17:27:48 -571.222264 0.2529 BFGS: 834 17:27:48 -571.232877 0.2527 BFGS: 835 17:27:48 -571.243005 0.2527 BFGS: 836 17:27:48 -571.252655 0.2527 BFGS: 837 17:27:48 -571.261838 0.2527 BFGS: 838 17:27:48 -571.270564 0.2529 BFGS: 839 17:27:48 -571.278847 0.2531 BFGS: 840 17:27:48 -571.286701 0.2533 BFGS: 841 17:27:49 -571.294145 0.2536 BFGS: 842 17:27:49 -571.301196 0.2539 BFGS: 843 17:27:49 -571.307875 0.2542 BFGS: 844 17:27:49 -571.314203 0.2545 BFGS: 845 17:27:49 -571.320203 0.2548 BFGS: 846 17:27:49 -571.325895 0.2551 BFGS: 847 17:27:49 -571.331303 0.2554 BFGS: 848 17:27:50 -571.336446 0.2556 BFGS: 849 17:27:50 -571.341347 0.2558 BFGS: 850 17:27:50 -571.346022 0.2559 BFGS: 851 17:27:50 -571.350489 0.2560 BFGS: 852 17:27:50 -571.354764 0.2561 BFGS: 853 17:27:50 -571.358861 0.2572 BFGS: 854 17:27:50 -571.362791 0.2617 BFGS: 855 17:27:51 -571.366565 0.2660 BFGS: 856 17:27:51 -571.370192 0.2702 BFGS: 857 17:27:51 -571.373680 0.2741 BFGS: 858 17:27:51 -571.377037 0.2779 BFGS: 859 17:27:51 -571.380267 0.2814 BFGS: 860 17:27:51 -571.383377 0.2849 BFGS: 861 17:27:51 -571.386370 0.2881 BFGS: 862 17:27:52 -571.389252 0.2912 BFGS: 863 17:27:52 -571.392025 0.2942 BFGS: 864 17:27:52 -571.394694 0.2971 BFGS: 865 17:27:52 -571.397261 0.2998 BFGS: 866 17:27:52 -571.399731 0.3024 BFGS: 867 17:27:52 -571.402106 0.3048 BFGS: 868 17:27:52 -571.404390 0.3072 BFGS: 869 17:27:53 -571.406586 0.3095 BFGS: 870 17:27:53 -571.408699 0.3116 BFGS: 871 17:27:53 -571.410732 0.3137 BFGS: 872 17:27:53 -571.412690 0.3157 BFGS: 873 17:27:53 -571.414578 0.3176 BFGS: 874 17:27:53 -571.416400 0.3194 BFGS: 875 17:27:53 -571.418164 0.3212 BFGS: 876 17:27:53 -571.419874 0.3229 BFGS: 877 17:27:54 -571.421540 0.3245 BFGS: 878 17:27:54 -571.423167 0.3260 BFGS: 879 17:27:54 -571.424765 0.3275 BFGS: 880 17:27:54 -571.426343 0.3289 BFGS: 881 17:27:54 -571.427911 0.3302 BFGS: 882 17:27:54 -571.429479 0.3315 BFGS: 883 17:27:54 -571.431059 0.3327 BFGS: 884 17:27:55 -571.432678 0.3338 BFGS: 885 17:27:55 -571.434394 0.3350 BFGS: 886 17:27:55 -571.436261 0.3361 BFGS: 887 17:27:55 -571.438333 0.3373 BFGS: 888 17:27:55 -571.440663 0.3385 BFGS: 889 17:27:55 -571.443306 0.3398 BFGS: 890 17:27:55 -571.446316 0.3412 BFGS: 891 17:27:56 -571.449740 0.3426 BFGS: 892 17:27:56 -571.453620 0.3441 BFGS: 893 17:27:56 -571.457988 0.3456 BFGS: 894 17:27:56 -571.462854 0.3471 BFGS: 895 17:27:56 -571.468205 0.3486 BFGS: 896 17:27:56 -571.474004 0.3502 BFGS: 897 17:27:56 -571.480181 0.3517 BFGS: 898 17:27:57 -571.486650 0.3531 BFGS: 899 17:27:57 -571.493307 0.3546 BFGS: 900 17:27:57 -571.500053 0.3559 BFGS: 901 17:27:57 -571.506798 0.3572 BFGS: 902 17:27:57 -571.513458 0.3583 BFGS: 903 17:27:57 -571.520200 0.3597 BFGS: 904 17:27:58 -571.526824 0.3623 BFGS: 905 17:27:58 -571.533209 0.3593 BFGS: 906 17:27:58 -571.539484 0.3580 BFGS: 907 17:27:58 -571.545686 0.3569 BFGS: 908 17:27:58 -571.551787 0.3559 BFGS: 909 17:27:58 -571.557768 0.3548 BFGS: 910 17:27:58 -571.563617 0.3535 BFGS: 911 17:27:59 -571.569326 0.3522 BFGS: 912 17:27:59 -571.574885 0.3508 BFGS: 913 17:27:59 -571.580289 0.3493 BFGS: 914 17:27:59 -571.585531 0.3477 BFGS: 915 17:27:59 -571.590604 0.3460 BFGS: 916 17:27:59 -571.595505 0.3443 BFGS: 917 17:27:59 -571.600228 0.3424 BFGS: 918 17:28:00 -571.604768 0.3405 BFGS: 919 17:28:00 -571.609122 0.3385 BFGS: 920 17:28:00 -571.613287 0.3364 BFGS: 921 17:28:00 -571.617258 0.3342 BFGS: 922 17:28:00 -571.621034 0.3319 BFGS: 923 17:28:00 -571.624611 0.3295 BFGS: 924 17:28:00 -571.627988 0.3270 BFGS: 925 17:28:01 -571.631163 0.3244 BFGS: 926 17:28:01 -571.634134 0.3217 BFGS: 927 17:28:01 -571.636899 0.3189 BFGS: 928 17:28:01 -571.639459 0.3160 BFGS: 929 17:28:01 -571.641811 0.3130 BFGS: 930 17:28:01 -571.643957 0.3099 BFGS: 931 17:28:01 -571.645896 0.3067 BFGS: 932 17:28:02 -571.647629 0.3033 BFGS: 933 17:28:02 -571.649157 0.2999 BFGS: 934 17:28:02 -571.650481 0.2963 BFGS: 935 17:28:02 -571.651603 0.2926 BFGS: 936 17:28:02 -571.652528 0.2888 BFGS: 937 17:28:02 -571.653259 0.2850 BFGS: 938 17:28:02 -571.653802 0.2812 BFGS: 939 17:28:02 -571.654162 0.2776 BFGS: 940 17:28:03 -571.654301 0.2762 BFGS: 941 17:28:03 -571.654349 0.2757 BFGS: 942 17:28:03 -571.654350 0.2760 BFGS: 943 17:28:03 -571.654358 0.2779 BFGS: 944 17:28:03 -571.654361 0.2783 BFGS: 945 17:28:03 -571.654382 0.2795 BFGS: 946 17:28:03 -571.654420 0.2805 BFGS: 947 17:28:03 -571.654530 0.2818 BFGS: 948 17:28:04 -571.654801 0.2829 BFGS: 949 17:28:04 -571.655519 0.2837 BFGS: 950 17:28:04 -571.657364 0.2821 BFGS: 951 17:28:04 -571.662029 0.2746 BFGS: 952 17:28:04 -571.669262 0.2601 BFGS: 953 17:28:04 -571.678420 0.2421 BFGS: 954 17:28:04 -571.689152 0.2211 BFGS: 955 17:28:05 -571.701047 0.1979 BFGS: 956 17:28:05 -571.713586 0.1763 BFGS: 957 17:28:05 -571.726176 0.1579 BFGS: 958 17:28:05 -571.738141 0.1345 BFGS: 959 17:28:05 -571.748735 0.1062 BFGS: 960 17:28:06 -571.757146 0.0727 BFGS: 961 17:28:06 -571.762417 0.0330 BFGS: 962 17:28:06 -571.763506 0.0048 BFGS: 963 17:28:06 -571.763532 0.0030 BFGS: 964 17:28:06 -571.763548 0.0001 BFGS: 965 17:28:06 -571.763548 0.0001 BFGS: 966 17:28:07 -571.763548 0.0000 BFGS: 967 17:28:07 -571.763548 0.0000 BFGS: 968 17:28:07 -571.763548 0.0000 BFGS: 969 17:28:07 -571.763548 0.0000 BFGS: 970 17:28:07 -571.763548 0.0000 BFGS: 971 17:28:07 -571.763548 0.0000 BFGS: 972 17:28:07 -571.763548 0.0000 BFGS: 973 17:28:08 -571.763548 0.0000 Minimization converged after 973 steps. Maximum force component: 4.629328285993771e-09 eV/Angstrom Maximum stress component: 2.6035814919461937e-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 = [[3.69186648e-31 0.00000000e+00 4.21453365e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.59964422e-01 9.65232806e-01] [0.00000000e+00 7.40035578e-01 9.65232806e-01] [2.40035578e-01 5.00000000e-01 4.65232806e-01] [7.59964422e-01 5.00000000e-01 4.65232806e-01] [5.00000000e-01 7.59964422e-01 5.34767194e-01] [5.00000000e-01 2.40035578e-01 5.34767194e-01] [2.59964422e-01 1.19008576e-31 3.47671938e-02] [7.40035578e-01 2.49697801e-31 3.47671938e-02] [1.73234472e-30 3.37691315e-01 8.83982805e-01] [3.59263848e-31 6.62308685e-01 8.83982805e-01] [1.62308685e-01 5.00000000e-01 3.83982805e-01] [8.37691315e-01 5.00000000e-01 3.83982805e-01] [5.00000000e-01 8.37691315e-01 6.16017195e-01] [5.00000000e-01 1.62308685e-01 6.16017195e-01] [3.37691315e-01 0.00000000e+00 1.16017195e-01] [6.62308685e-01 0.00000000e+00 1.16017195e-01] [0.00000000e+00 3.52100102e-01 5.06129109e-01] [0.00000000e+00 6.47899898e-01 5.06129109e-01] [1.47899898e-01 5.00000000e-01 6.12910887e-03] [8.52100102e-01 5.00000000e-01 6.12910887e-03] [5.00000000e-01 8.52100102e-01 9.93870891e-01] [5.00000000e-01 1.47899898e-01 9.93870891e-01] [3.52100102e-01 0.00000000e+00 4.93870891e-01] [6.47899898e-01 1.61001466e-30 4.93870891e-01] [0.00000000e+00 3.35694907e-01 5.89330938e-01] [0.00000000e+00 6.64305093e-01 5.89330938e-01] [1.64305093e-01 5.00000000e-01 8.93309377e-02] [8.35694907e-01 5.00000000e-01 8.93309377e-02] [5.00000000e-01 8.35694907e-01 9.10669062e-01] [5.00000000e-01 1.64305093e-01 9.10669062e-01] [3.35694907e-01 0.00000000e+00 4.10669062e-01] [6.64305093e-01 5.17778263e-31 4.10669062e-01] [1.16223877e-31 3.55360270e-01 6.82339125e-01] [8.94238022e-31 6.44639730e-01 6.82339125e-01] [1.44639730e-01 5.00000000e-01 1.82339125e-01] [8.55360270e-01 5.00000000e-01 1.82339125e-01] [5.00000000e-01 8.55360270e-01 8.17660875e-01] [5.00000000e-01 1.44639730e-01 8.17660875e-01] [3.55360270e-01 0.00000000e+00 3.17660875e-01] [6.44639730e-01 0.00000000e+00 3.17660875e-01] [1.58965164e-01 2.26736565e-01 4.40555266e-01] [8.41034836e-01 7.73263435e-01 4.40555266e-01] [2.73263435e-01 6.58965164e-01 9.40555266e-01] [7.26736565e-01 3.41034836e-01 9.40555266e-01] [3.41034836e-01 7.26736565e-01 5.94447336e-02] [6.58965164e-01 2.73263435e-01 5.94447336e-02] [2.26736565e-01 1.58965164e-01 5.59444734e-01] [7.73263435e-01 8.41034836e-01 5.59444734e-01] [3.41034836e-01 2.73263435e-01 5.94447336e-02] [6.58965164e-01 7.26736565e-01 5.94447336e-02] [2.26736565e-01 8.41034836e-01 5.59444734e-01] [7.73263435e-01 1.58965164e-01 5.59444734e-01] [1.58965164e-01 7.73263435e-01 4.40555266e-01] [8.41034836e-01 2.26736565e-01 4.40555266e-01] [2.73263435e-01 3.41034836e-01 9.40555266e-01] [7.26736565e-01 6.58965164e-01 9.40555266e-01] [1.74880204e-01 1.50660251e-01 6.37759974e-01] [8.25119796e-01 8.49339749e-01 6.37759974e-01] [3.49339749e-01 6.74880204e-01 1.37759974e-01] [6.50660251e-01 3.25119796e-01 1.37759974e-01] [3.25119796e-01 6.50660251e-01 8.62240026e-01] [6.74880204e-01 3.49339749e-01 8.62240026e-01] [1.50660251e-01 1.74880204e-01 3.62240026e-01] [8.49339749e-01 8.25119796e-01 3.62240026e-01] [3.25119796e-01 3.49339749e-01 8.62240026e-01] [6.74880204e-01 6.50660251e-01 8.62240026e-01] [1.50660251e-01 8.25119796e-01 3.62240026e-01] [8.49339749e-01 1.74880204e-01 3.62240026e-01] [1.74880204e-01 8.49339749e-01 6.37759974e-01] [8.25119796e-01 1.50660251e-01 6.37759974e-01] [3.49339749e-01 3.25119796e-01 1.37759974e-01] [6.50660251e-01 6.74880204e-01 1.37759974e-01] [3.39187617e-01 3.37931862e-01 6.82596126e-01] [6.60812383e-01 6.62068138e-01 6.82596126e-01] [1.62068138e-01 8.39187617e-01 1.82596126e-01] [8.37931862e-01 1.60812383e-01 1.82596126e-01] [1.60812383e-01 8.37931862e-01 8.17403874e-01] [8.39187617e-01 1.62068138e-01 8.17403874e-01] [3.37931862e-01 3.39187617e-01 3.17403874e-01] [6.62068138e-01 6.60812383e-01 3.17403874e-01] [1.60812383e-01 1.62068138e-01 8.17403874e-01] [8.39187617e-01 8.37931862e-01 8.17403874e-01] [3.37931862e-01 6.60812383e-01 3.17403874e-01] [6.62068138e-01 3.39187617e-01 3.17403874e-01] [3.39187617e-01 6.62068138e-01 6.82596126e-01] [6.60812383e-01 3.37931862e-01 6.82596126e-01] [1.62068138e-01 1.60812383e-01 1.82596126e-01] [8.37931862e-01 8.39187617e-01 1.82596126e-01] [1.49554606e-01 3.53996596e-01 7.53689079e-01] [8.50445394e-01 6.46003404e-01 7.53689079e-01] [1.46003404e-01 6.49554606e-01 2.53689079e-01] [8.53996596e-01 3.50445394e-01 2.53689079e-01] [3.50445394e-01 8.53996596e-01 7.46310921e-01] [6.49554606e-01 1.46003404e-01 7.46310921e-01] [3.53996596e-01 1.49554606e-01 2.46310921e-01] [6.46003404e-01 8.50445394e-01 2.46310921e-01] [3.50445394e-01 1.46003404e-01 7.46310921e-01] [6.49554606e-01 8.53996596e-01 7.46310921e-01] [3.53996596e-01 8.50445394e-01 2.46310921e-01] [6.46003404e-01 1.49554606e-01 2.46310921e-01] [1.49554606e-01 6.46003404e-01 7.53689079e-01] [8.50445394e-01 3.53996596e-01 7.53689079e-01] [1.46003404e-01 3.50445394e-01 2.53689079e-01] [8.53996596e-01 6.49554606e-01 2.53689079e-01]] cellpar = Cell([[8.046246727001698, 8.87500289152752e-36, 2.0348042687546566e-36], [-2.8994540394474397e-37, 8.046246727001863, -5.910195993238639e-17], [6.669687196883004e-36, -1.207558068140982e-16, 30.368820481461302]]) forces = [[ 1.14381892e-66 4.76052711e-30 5.98919380e-30] [-5.79057168e-67 -2.18190826e-30 -2.99459690e-30] [ 2.70297999e-46 -4.62932829e-09 4.71174928e-10] [-3.17368474e-30 4.62932829e-09 4.71174928e-10] [ 4.62932829e-09 -1.86956988e-27 4.71174928e-10] [-4.62932829e-09 -1.87512383e-27 4.71174928e-10] [-1.58684237e-30 -4.62932829e-09 -4.71174928e-10] [-1.58684237e-30 4.62932829e-09 -4.71174928e-10] [-4.62932829e-09 1.87363617e-27 -4.71174928e-10] [ 4.62932829e-09 1.87730574e-27 -4.71174928e-10] [-1.38848707e-30 -1.68848199e-11 -3.80001719e-09] [ 3.96710592e-31 1.68848199e-11 -3.80001719e-09] [ 1.68848199e-11 1.51092482e-26 -3.80001719e-09] [-1.68848199e-11 1.51084548e-26 -3.80001719e-09] [-1.58684237e-30 -1.68848199e-11 3.80001719e-09] [ 8.33962200e-46 1.68848199e-11 3.80001719e-09] [-1.68848199e-11 -1.51100416e-26 3.80001719e-09] [ 1.68848199e-11 -1.51100416e-26 3.80001719e-09] [ 1.58684237e-30 -1.28400946e-09 6.34732831e-11] [-3.23289221e-47 1.28400946e-09 6.34732831e-11] [ 1.28400946e-09 -2.51595950e-28 6.34732831e-11] [-1.28400946e-09 -2.53976214e-28 6.34732831e-11] [ 3.23289221e-47 -1.28400946e-09 -6.34732831e-11] [-6.02092900e-47 1.28400946e-09 -6.34732831e-11] [-1.28400946e-09 2.52389371e-28 -6.34732831e-11] [ 1.28400946e-09 2.51595950e-28 -6.34732831e-11] [ 1.58684237e-30 -6.59024434e-10 6.47004724e-10] [-3.17368474e-30 6.59024434e-10 6.47004724e-10] [ 6.59024434e-10 -2.57269055e-27 6.47004724e-10] [-6.59024434e-10 -2.57269055e-27 6.47004724e-10] [-1.18349172e-46 -6.59024434e-10 -6.47004724e-10] [-1.58684237e-30 6.59024434e-10 -6.47004724e-10] [-6.59024434e-10 2.57269055e-27 -6.47004724e-10] [ 6.59024434e-10 2.57229384e-27 -6.47004724e-10] [-4.84016848e-46 -1.05081084e-09 -2.37626754e-09] [-5.59748499e-46 1.05081084e-09 -2.37626754e-09] [ 1.05081084e-09 9.44877344e-27 -2.37626754e-09] [-1.05081084e-09 9.44718660e-27 -2.37626754e-09] [ 5.59748499e-46 -1.05081084e-09 2.37626754e-09] [ 1.58684237e-30 1.05081084e-09 2.37626754e-09] [-1.05081084e-09 -9.44798002e-27 2.37626754e-09] [ 1.05081084e-09 -9.44877344e-27 2.37626754e-09] [-2.20674929e-09 2.97496316e-10 -1.24994530e-09] [ 2.20674929e-09 -2.97496316e-10 -1.24994530e-09] [-2.97496316e-10 -2.20674929e-09 -1.24994530e-09] [ 2.97496316e-10 2.20674929e-09 -1.24994530e-09] [ 2.20674929e-09 2.97496316e-10 1.24994530e-09] [-2.20674929e-09 -2.97496316e-10 1.24994530e-09] [ 2.97496316e-10 -2.20674929e-09 1.24994530e-09] [-2.97496316e-10 2.20674929e-09 1.24994530e-09] [ 2.20674929e-09 -2.97496316e-10 1.24994530e-09] [-2.20674929e-09 2.97496316e-10 1.24994530e-09] [ 2.97496316e-10 2.20674929e-09 1.24994530e-09] [-2.97496316e-10 -2.20674929e-09 1.24994530e-09] [-2.20674929e-09 -2.97496316e-10 -1.24994530e-09] [ 2.20674929e-09 2.97496316e-10 -1.24994530e-09] [-2.97496316e-10 2.20674929e-09 -1.24994530e-09] [ 2.97496316e-10 -2.20674929e-09 -1.24994530e-09] [-2.62745045e-09 2.21478864e-09 -1.28629918e-09] [ 2.62745045e-09 -2.21478864e-09 -1.28629918e-09] [-2.21478864e-09 -2.62745045e-09 -1.28629918e-09] [ 2.21478864e-09 2.62745045e-09 -1.28629918e-09] [ 2.62745045e-09 2.21478864e-09 1.28629918e-09] [-2.62745045e-09 -2.21478864e-09 1.28629918e-09] [ 2.21478864e-09 -2.62745045e-09 1.28629918e-09] [-2.21478864e-09 2.62745045e-09 1.28629918e-09] [ 2.62745045e-09 -2.21478864e-09 1.28629918e-09] [-2.62745045e-09 2.21478864e-09 1.28629918e-09] [ 2.21478864e-09 2.62745045e-09 1.28629918e-09] [-2.21478864e-09 -2.62745045e-09 1.28629918e-09] [-2.62745045e-09 -2.21478864e-09 -1.28629918e-09] [ 2.62745045e-09 2.21478864e-09 -1.28629918e-09] [-2.21478864e-09 2.62745045e-09 -1.28629918e-09] [ 2.21478864e-09 -2.62745045e-09 -1.28629918e-09] [ 8.45170035e-10 -5.16354261e-10 -3.52256053e-10] [-8.45170035e-10 5.16354261e-10 -3.52256053e-10] [ 5.16354261e-10 8.45170035e-10 -3.52256053e-10] [-5.16354261e-10 -8.45170035e-10 -3.52256053e-10] [-8.45170035e-10 -5.16354261e-10 3.52256053e-10] [ 8.45170035e-10 5.16354261e-10 3.52256053e-10] [-5.16354261e-10 8.45170035e-10 3.52256053e-10] [ 5.16354261e-10 -8.45170035e-10 3.52256053e-10] [-8.45170035e-10 5.16354261e-10 3.52256053e-10] [ 8.45170035e-10 -5.16354261e-10 3.52256053e-10] [-5.16354261e-10 -8.45170035e-10 3.52256053e-10] [ 5.16354261e-10 8.45170035e-10 3.52256053e-10] [ 8.45170035e-10 5.16354261e-10 -3.52256053e-10] [-8.45170035e-10 -5.16354261e-10 -3.52256053e-10] [ 5.16354261e-10 -8.45170035e-10 -3.52256053e-10] [-5.16354261e-10 8.45170035e-10 -3.52256053e-10] [ 1.88856021e-09 1.63991119e-09 1.78409693e-09] [-1.88856021e-09 -1.63991119e-09 1.78409693e-09] [-1.63991119e-09 1.88856021e-09 1.78409693e-09] [ 1.63991119e-09 -1.88856021e-09 1.78409693e-09] [-1.88856021e-09 1.63991119e-09 -1.78409693e-09] [ 1.88856021e-09 -1.63991119e-09 -1.78409693e-09] [ 1.63991119e-09 1.88856021e-09 -1.78409693e-09] [-1.63991119e-09 -1.88856021e-09 -1.78409693e-09] [-1.88856021e-09 -1.63991119e-09 -1.78409693e-09] [ 1.88856021e-09 1.63991119e-09 -1.78409693e-09] [ 1.63991119e-09 -1.88856021e-09 -1.78409693e-09] [-1.63991119e-09 1.88856021e-09 -1.78409693e-09] [ 1.88856021e-09 -1.63991119e-09 1.78409693e-09] [-1.88856021e-09 1.63991119e-09 1.78409693e-09] [-1.63991119e-09 -1.88856021e-09 1.78409693e-09] [ 1.63991119e-09 1.88856021e-09 1.78409693e-09]] stress = [-1.01615606e-11 -1.01615606e-11 -2.60358149e-11 1.71665943e-26 -6.45667846e-33 3.97740949e-48] energy per atom = -5.3939957323052115 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0