element(s): ['Si'] AFLOW prototype label: A_mC164_15_e20f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5153', '0.59626185', '0.38807304', '85.6678', '0.5018589', '0.68877825', '0.96352682', '0.39618647', '0.85290647', '0.066655781', '0.19885487', '0.85161909', '0.93394953', '0.32543919', '0.90872025', '0.95961914', '0.50215183', '0.39194115', '0.3160815', '0.19689941', '0.45947298', '0.2475486', '0.3176402', '0.2268061', '0.13306616', '0.35835738', '0.74433636', '0.76915545', '0.24636872', '0.32359862', '0.22635453', '0.12155393', '0.30617288', '0.092719903', '0.23378721', '0.44585184', '0.099109512', '0.39907312', '0.76670646', '0.88208696', '0.40378522', '0.46313645', '0.74291846', '0.18744694', '0.52487726', '0.65186183', '0.50503416', '0.39433722', '0.67549036', '0.32193311', '0.43434955', '0.610825', '0.50714113', '0.55091352', '0.89443078', '0.35966828', '0.33102234', '0.78459971', '0.3807846', '0.36635198', '0.90960313', '0.26587063', '0.36114403', '0.039715317', '0.39377295'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.4981411 0.25 ] [0.31122175 0.96352682 0.60381353] [0.14709353 0.06665578 0.80114513] [0.14838091 0.93394953 0.67456081] [0.09127975 0.95961914 0.49784817] [0.60805885 0.3160815 0.80310059] [0.54052702 0.2475486 0.6823598 ] [0.7731939 0.13306616 0.64164262] [0.25566364 0.76915545 0.75363128] [0.67640138 0.22635453 0.87844607] [0.69382712 0.0927199 0.76621279] [0.55414816 0.09910951 0.60092688] [0.23329354 0.88208696 0.59621478] [0.53686355 0.74291846 0.81255306] [0.47512274 0.65186183 0.49496584] [0.60566278 0.67549036 0.67806689] [0.56565045 0.610825 0.49285887] [0.44908648 0.89443078 0.64033172] [0.66897766 0.78459971 0.6192154 ] [0.63364802 0.90960313 0.73412937] [0.63885597 0.03971532 0.60622705]] spacegroup = 15 cell = [[25.5153, 0, 0], [0, 15.2138, 0], [0.74797334784504, 0, 9.8735089563394]] ========================================= Step Time Energy fmax BFGS: 0 09:36:25 -269.411454 14.345663 BFGS: 1 09:36:26 -276.724832 13.923674 BFGS: 2 09:36:27 -282.290101 13.545951 BFGS: 3 09:36:27 -291.317263 14.410973 BFGS: 4 09:36:28 -301.779787 14.261905 BFGS: 5 09:36:28 -312.122448 13.506705 BFGS: 6 09:36:29 -321.292046 12.367174 BFGS: 7 09:36:30 -330.076475 11.221434 BFGS: 8 09:36:31 -338.798926 10.069166 BFGS: 9 09:36:33 -347.147323 8.777998 BFGS: 10 09:36:35 -355.205499 8.510192 BFGS: 11 09:36:38 -363.147685 8.257697 BFGS: 12 09:36:40 -371.137983 7.974809 BFGS: 13 09:36:41 -379.036656 8.369742 BFGS: 14 09:36:43 -386.341086 7.714088 BFGS: 15 09:36:45 -393.303115 7.111976 BFGS: 16 09:36:47 -400.163643 6.526645 BFGS: 17 09:36:49 -406.733531 5.787565 BFGS: 18 09:36:51 -413.095960 5.031069 BFGS: 19 09:36:54 -419.050716 4.028800 BFGS: 20 09:36:56 -424.518078 4.282149 BFGS: 21 09:36:58 -429.571786 5.163809 BFGS: 22 09:36:59 -433.825743 2.945215 BFGS: 23 09:37:01 -435.997975 1.773193 BFGS: 24 09:37:03 -437.050568 2.004695 BFGS: 25 09:37:06 -438.904870 4.442055 BFGS: 26 09:37:08 -440.659689 6.363352 BFGS: 27 09:37:09 -442.022111 6.798725 BFGS: 28 09:37:11 -443.337660 4.990132 BFGS: 29 09:37:13 -445.496795 4.259933 BFGS: 30 09:37:14 -448.443761 2.181568 BFGS: 31 09:37:16 -450.327613 1.846955 BFGS: 32 09:37:16 -451.655201 2.268028 BFGS: 33 09:37:18 -452.738750 2.333668 BFGS: 34 09:37:21 -453.919858 1.626770 BFGS: 35 09:37:23 -454.931768 2.613857 BFGS: 36 09:37:24 -455.988099 3.609533 BFGS: 37 09:37:25 -456.851384 4.411090 BFGS: 38 09:37:28 -458.422551 3.831516 BFGS: 39 09:37:30 -460.019380 2.977466 BFGS: 40 09:37:32 -460.800823 3.895615 BFGS: 41 09:37:35 -461.813411 1.296538 BFGS: 42 09:37:37 -462.293499 1.250015 BFGS: 43 09:37:39 -462.870457 1.377382 BFGS: 44 09:37:42 -463.290677 1.484801 BFGS: 45 09:37:45 -463.845665 1.519980 BFGS: 46 09:37:48 -464.436368 1.555972 BFGS: 47 09:37:49 -464.921376 1.552830 BFGS: 48 09:37:50 -465.378133 1.524131 BFGS: 49 09:37:52 -465.831202 1.508903 BFGS: 50 09:37:53 -466.257358 1.472812 BFGS: 51 09:37:56 -466.673418 1.444112 BFGS: 52 09:37:58 -467.067953 1.399763 BFGS: 53 09:37:59 -467.446063 1.358293 BFGS: 54 09:38:00 -467.802612 1.272224 BFGS: 55 09:38:02 -468.130042 1.196340 BFGS: 56 09:38:05 -468.413522 1.275471 BFGS: 57 09:38:06 -468.685646 1.285271 BFGS: 58 09:38:08 -468.929509 1.264887 BFGS: 59 09:38:09 -469.162978 1.208042 BFGS: 60 09:38:10 -469.384775 1.104216 BFGS: 61 09:38:14 -469.608438 0.968115 BFGS: 62 09:38:16 -469.824836 0.884766 BFGS: 63 09:38:17 -470.053334 0.896156 BFGS: 64 09:38:17 -470.276784 0.945499 BFGS: 65 09:38:18 -470.521217 0.929020 BFGS: 66 09:38:19 -470.786814 0.920995 BFGS: 67 09:38:22 -471.064953 0.909740 BFGS: 68 09:38:23 -471.366822 0.886750 BFGS: 69 09:38:25 -471.670702 0.878188 BFGS: 70 09:38:27 -472.000478 0.953744 BFGS: 71 09:38:28 -472.318960 0.982053 BFGS: 72 09:38:31 -472.670178 1.005475 BFGS: 73 09:38:34 -472.994943 1.047467 BFGS: 74 09:38:35 -473.343341 1.017235 BFGS: 75 09:38:36 -473.682439 1.053685 BFGS: 76 09:38:38 -474.022204 0.998142 BFGS: 77 09:38:42 -474.362511 1.012538 BFGS: 78 09:38:43 -474.688014 0.942136 BFGS: 79 09:38:45 -475.017749 0.928469 BFGS: 80 09:38:48 -475.322293 0.859238 BFGS: 81 09:38:52 -475.633617 0.843574 BFGS: 82 09:38:53 -475.910325 0.799824 BFGS: 83 09:38:53 -476.200609 0.828388 BFGS: 84 09:38:53 -476.442757 0.730442 BFGS: 85 09:38:54 -476.708364 0.787003 BFGS: 86 09:38:56 -476.922726 0.679729 BFGS: 87 09:38:57 -477.131809 0.584857 BFGS: 88 09:38:58 -477.308523 0.773057 BFGS: 89 09:39:00 -477.477835 0.865928 BFGS: 90 09:39:01 -477.655855 0.720758 BFGS: 91 09:39:02 -477.829052 0.617536 BFGS: 92 09:39:04 -478.001351 0.612396 BFGS: 93 09:39:05 -478.175522 0.607460 BFGS: 94 09:39:07 -478.346612 0.734951 BFGS: 95 09:39:08 -478.554900 0.630246 BFGS: 96 09:39:09 -478.743773 0.662554 BFGS: 97 09:39:10 -478.982132 0.635603 BFGS: 98 09:39:11 -479.191697 0.592461 BFGS: 99 09:39:11 -479.442021 0.642531 BFGS: 100 09:39:13 -479.688336 0.650923 BFGS: 101 09:39:13 -479.968112 0.700231 BFGS: 102 09:39:14 -480.220495 0.762614 BFGS: 103 09:39:14 -480.453542 0.810316 BFGS: 104 09:39:15 -480.656980 0.732614 BFGS: 105 09:39:15 -480.860649 0.617723 BFGS: 106 09:39:16 -481.083073 0.936031 BFGS: 107 09:39:17 -481.300423 0.951782 BFGS: 108 09:39:19 -481.464879 1.079562 BFGS: 109 09:39:19 -481.696409 1.588045 BFGS: 110 09:39:20 -481.911914 0.689132 BFGS: 111 09:39:21 -482.038794 0.625215 BFGS: 112 09:39:22 -482.180822 0.564372 BFGS: 113 09:39:23 -482.308090 0.670122 BFGS: 114 09:39:24 -482.447039 0.706994 BFGS: 115 09:39:25 -482.564435 0.748805 BFGS: 116 09:39:26 -482.691712 0.687266 BFGS: 117 09:39:27 -482.784264 0.636584 BFGS: 118 09:39:28 -482.875147 0.583805 BFGS: 119 09:39:29 -482.954326 0.613989 BFGS: 120 09:39:31 -483.022107 0.430701 BFGS: 121 09:39:33 -483.191558 0.380835 BFGS: 122 09:39:35 -483.380988 0.485262 BFGS: 123 09:39:36 -483.567689 0.447996 BFGS: 124 09:39:38 -483.679743 0.472389 BFGS: 125 09:39:39 -483.754441 0.381833 BFGS: 126 09:39:40 -483.832243 0.464855 BFGS: 127 09:39:42 -483.912953 0.526878 BFGS: 128 09:39:43 -483.993043 0.805580 BFGS: 129 09:39:44 -484.139267 0.843088 BFGS: 130 09:39:45 -484.272093 0.704830 BFGS: 131 09:39:46 -484.386389 0.651664 BFGS: 132 09:39:46 -484.505590 0.647623 BFGS: 133 09:39:47 -484.597282 0.631848 BFGS: 134 09:39:50 -484.693590 0.550673 BFGS: 135 09:39:51 -484.761999 0.502766 BFGS: 136 09:39:53 -484.834271 0.414990 BFGS: 137 09:39:54 -484.890682 0.338267 BFGS: 138 09:39:55 -484.948672 0.315937 BFGS: 139 09:39:56 -484.999123 0.312037 BFGS: 140 09:39:57 -485.054090 0.309931 BFGS: 141 09:39:59 -485.104471 0.299115 BFGS: 142 09:39:59 -485.165959 0.327823 BFGS: 143 09:40:00 -485.220865 0.319524 BFGS: 144 09:40:01 -485.294446 0.350901 BFGS: 145 09:40:02 -485.362445 0.335014 BFGS: 146 09:40:03 -485.451351 0.337206 BFGS: 147 09:40:04 -485.541422 0.324609 BFGS: 148 09:40:05 -485.647598 0.565363 BFGS: 149 09:40:06 -485.706355 0.365520 BFGS: 150 09:40:07 -485.748036 0.507198 BFGS: 151 09:40:07 -485.767230 0.487050 BFGS: 152 09:40:08 -485.802386 0.277125 BFGS: 153 09:40:09 -485.840622 0.261942 BFGS: 154 09:40:10 -485.866266 0.586674 BFGS: 155 09:40:10 -485.899693 0.650915 BFGS: 156 09:40:11 -485.948377 0.634354 BFGS: 157 09:40:12 -486.014749 0.643382 BFGS: 158 09:40:14 -486.062364 0.367130 BFGS: 159 09:40:15 -486.091739 0.387719 BFGS: 160 09:40:16 -486.109018 0.347128 BFGS: 161 09:40:16 -486.128631 0.320398 BFGS: 162 09:40:17 -486.157600 0.378500 BFGS: 163 09:40:18 -486.199434 0.370604 BFGS: 164 09:40:18 -486.242029 0.383639 BFGS: 165 09:40:19 -486.277451 0.304967 BFGS: 166 09:40:20 -486.310765 0.252357 BFGS: 167 09:40:20 -486.331615 0.236817 BFGS: 168 09:40:21 -486.344589 0.224301 BFGS: 169 09:40:23 -486.357851 0.254703 BFGS: 170 09:40:23 -486.375713 0.275729 BFGS: 171 09:40:24 -486.400129 0.339302 BFGS: 172 09:40:25 -486.434378 0.392078 BFGS: 173 09:40:26 -486.470080 0.401936 BFGS: 174 09:40:26 -486.501331 0.365574 BFGS: 175 09:40:27 -486.536670 0.300219 BFGS: 176 09:40:27 -486.567926 0.265007 BFGS: 177 09:40:27 -486.598159 0.237143 BFGS: 178 09:40:28 -486.623770 0.207606 BFGS: 179 09:40:28 -486.649534 0.205771 BFGS: 180 09:40:28 -486.672491 0.208897 BFGS: 181 09:40:29 -486.696775 0.204515 BFGS: 182 09:40:29 -486.720422 0.207207 BFGS: 183 09:40:29 -486.744957 0.216408 BFGS: 184 09:40:30 -486.769758 0.219810 BFGS: 185 09:40:30 -486.794686 0.227955 BFGS: 186 09:40:31 -486.819906 0.227964 BFGS: 187 09:40:32 -486.844648 0.233386 BFGS: 188 09:40:33 -486.869501 0.229873 BFGS: 189 09:40:34 -486.893363 0.232764 BFGS: 190 09:40:34 -486.917230 0.226019 BFGS: 191 09:40:35 -486.939571 0.227593 BFGS: 192 09:40:36 -486.962035 0.218062 BFGS: 193 09:40:37 -486.982320 0.219912 BFGS: 194 09:40:39 -487.003152 0.208786 BFGS: 195 09:40:40 -487.021533 0.210999 BFGS: 196 09:40:40 -487.040634 0.206042 BFGS: 197 09:40:41 -487.057388 0.217712 BFGS: 198 09:40:43 -487.074664 0.225901 BFGS: 199 09:40:44 -487.090118 0.235841 BFGS: 200 09:40:45 -487.105862 0.243667 BFGS: 201 09:40:45 -487.120256 0.251895 BFGS: 202 09:40:46 -487.134964 0.258787 BFGS: 203 09:40:47 -487.148686 0.265312 BFGS: 204 09:40:48 -487.163007 0.271039 BFGS: 205 09:40:49 -487.176639 0.283243 BFGS: 206 09:40:49 -487.191395 0.298699 BFGS: 207 09:40:50 -487.205664 0.317636 BFGS: 208 09:40:51 -487.221714 0.329768 BFGS: 209 09:40:51 -487.237477 0.346813 BFGS: 210 09:40:52 -487.255405 0.355828 BFGS: 211 09:40:53 -487.273830 0.368890 BFGS: 212 09:40:53 -487.294160 0.375436 BFGS: 213 09:40:54 -487.316347 0.382638 BFGS: 214 09:40:55 -487.340045 0.384443 BFGS: 215 09:40:56 -487.368635 0.381056 BFGS: 216 09:40:57 -487.397703 0.377787 BFGS: 217 09:40:58 -487.431721 0.371542 BFGS: 218 09:40:58 -487.463125 0.360825 BFGS: 219 09:40:59 -487.501596 0.355346 BFGS: 220 09:41:00 -487.532591 0.366004 BFGS: 221 09:41:01 -487.573064 0.366379 BFGS: 222 09:41:02 -487.602375 0.375465 BFGS: 223 09:41:02 -487.641740 0.386136 BFGS: 224 09:41:03 -487.674814 0.414332 BFGS: 225 09:41:04 -487.711950 0.434839 BFGS: 226 09:41:05 -487.747813 0.454134 BFGS: 227 09:41:06 -487.779752 0.451076 BFGS: 228 09:41:06 -487.811770 0.452409 BFGS: 229 09:41:07 -487.839049 0.439899 BFGS: 230 09:41:08 -487.866343 0.432387 BFGS: 231 09:41:09 -487.890855 0.420032 BFGS: 232 09:41:09 -487.915023 0.410426 BFGS: 233 09:41:10 -487.937823 0.400150 BFGS: 234 09:41:10 -487.960155 0.391151 BFGS: 235 09:41:10 -487.981837 0.382760 BFGS: 236 09:41:10 -488.003031 0.375041 BFGS: 237 09:41:11 -488.023986 0.368137 BFGS: 238 09:41:11 -488.044377 0.361729 BFGS: 239 09:41:11 -488.064908 0.355950 BFGS: 240 09:41:12 -488.084597 0.351070 BFGS: 241 09:41:12 -488.104996 0.352143 BFGS: 242 09:41:12 -488.123971 0.350327 BFGS: 243 09:41:13 -488.144227 0.350612 BFGS: 244 09:41:13 -488.162945 0.350173 BFGS: 245 09:41:14 -488.182611 0.349308 BFGS: 246 09:41:14 -488.201407 0.349797 BFGS: 247 09:41:15 -488.220609 0.348580 BFGS: 248 09:41:16 -488.239386 0.349433 BFGS: 249 09:41:17 -488.258305 0.348146 BFGS: 250 09:41:18 -488.277006 0.349223 BFGS: 251 09:41:18 -488.295719 0.347897 BFGS: 252 09:41:19 -488.314340 0.349172 BFGS: 253 09:41:20 -488.332876 0.347820 BFGS: 254 09:41:21 -488.351427 0.349214 BFGS: 255 09:41:21 -488.369798 0.347987 BFGS: 256 09:41:22 -488.388284 0.349217 BFGS: 257 09:41:23 -488.406516 0.348460 BFGS: 258 09:41:24 -488.424920 0.349175 BFGS: 259 09:41:26 -488.443057 0.349079 BFGS: 260 09:41:27 -488.461365 0.349257 BFGS: 261 09:41:28 -488.479438 0.349679 BFGS: 262 09:41:29 -488.497659 0.349515 BFGS: 263 09:41:29 -488.515674 0.350256 BFGS: 264 09:41:30 -488.533830 0.349907 BFGS: 265 09:41:31 -488.551781 0.350838 BFGS: 266 09:41:32 -488.569709 0.350092 BFGS: 267 09:41:33 -488.587719 0.348934 BFGS: 268 09:41:33 -488.606314 0.350545 BFGS: 269 09:41:34 -488.624265 0.351858 BFGS: 270 09:41:35 -488.643202 0.353256 BFGS: 271 09:41:36 -488.660735 0.353907 BFGS: 272 09:41:37 -488.680042 0.355629 BFGS: 273 09:41:37 -488.697460 0.355273 BFGS: 274 09:41:38 -488.716412 0.357025 BFGS: 275 09:41:39 -488.734286 0.356458 BFGS: 276 09:41:39 -488.752929 0.361820 BFGS: 277 09:41:40 -488.771118 0.371122 BFGS: 278 09:41:41 -488.789734 0.375670 BFGS: 279 09:41:42 -488.808123 0.383962 BFGS: 280 09:41:43 -488.826829 0.387521 BFGS: 281 09:41:43 -488.845405 0.394555 BFGS: 282 09:41:44 -488.864135 0.398356 BFGS: 283 09:41:45 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-494.466306 0.030008 BFGS: 684 09:44:06 -494.466807 0.035154 BFGS: 685 09:44:06 -494.467253 0.035844 BFGS: 686 09:44:06 -494.467726 0.041187 BFGS: 687 09:44:07 -494.468258 0.042498 BFGS: 688 09:44:07 -494.468930 0.047821 BFGS: 689 09:44:07 -494.469622 0.041312 BFGS: 690 09:44:07 -494.470513 0.040140 BFGS: 691 09:44:07 -494.471194 0.039342 BFGS: 692 09:44:08 -494.471857 0.034871 BFGS: 693 09:44:08 -494.472473 0.034494 BFGS: 694 09:44:08 -494.473527 0.039797 BFGS: 695 09:44:09 -494.474647 0.039737 BFGS: 696 09:44:09 -494.475684 0.037137 BFGS: 697 09:44:09 -494.476753 0.033600 BFGS: 698 09:44:09 -494.477857 0.032033 BFGS: 699 09:44:10 -494.478973 0.032468 BFGS: 700 09:44:10 -494.480061 0.031897 BFGS: 701 09:44:11 -494.481079 0.030729 BFGS: 702 09:44:12 -494.481984 0.028322 BFGS: 703 09:44:12 -494.482743 0.024982 BFGS: 704 09:44:13 -494.483344 0.020220 BFGS: 705 09:44:13 -494.483819 0.020486 BFGS: 706 09:44:14 -494.484256 0.023955 BFGS: 707 09:44:14 -494.484996 0.024458 BFGS: 708 09:44:15 -494.486033 0.032636 BFGS: 709 09:44:15 -494.487472 0.042468 BFGS: 710 09:44:15 -494.488811 0.043149 BFGS: 711 09:44:16 -494.489851 0.030926 BFGS: 712 09:44:16 -494.490470 0.023641 BFGS: 713 09:44:17 -494.490915 0.024468 BFGS: 714 09:44:17 -494.491271 0.027538 BFGS: 715 09:44:17 -494.491563 0.029235 BFGS: 716 09:44:18 -494.491823 0.026069 BFGS: 717 09:44:18 -494.492083 0.020000 BFGS: 718 09:44:19 -494.492309 0.019350 BFGS: 719 09:44:19 -494.492545 0.014770 BFGS: 720 09:44:20 -494.492678 0.024213 BFGS: 721 09:44:20 -494.492771 0.017507 BFGS: 722 09:44:20 -494.492867 0.014340 BFGS: 723 09:44:21 -494.492981 0.009497 BFGS: 724 09:44:21 -494.493053 0.009668 BFGS: 725 09:44:21 -494.493086 0.010044 BFGS: 726 09:44:21 -494.493110 0.010978 BFGS: 727 09:44:22 -494.493152 0.011383 BFGS: 728 09:44:22 -494.493227 0.011835 BFGS: 729 09:44:22 -494.493341 0.011394 BFGS: 730 09:44:22 -494.493474 0.011275 BFGS: 731 09:44:22 -494.493590 0.012321 BFGS: 732 09:44:23 -494.493678 0.015719 BFGS: 733 09:44:23 -494.493748 0.014976 BFGS: 734 09:44:23 -494.493802 0.011913 BFGS: 735 09:44:24 -494.493846 0.012206 BFGS: 736 09:44:24 -494.493889 0.013284 BFGS: 737 09:44:24 -494.493950 0.014500 BFGS: 738 09:44:25 -494.494054 0.018554 BFGS: 739 09:44:25 -494.494212 0.019993 BFGS: 740 09:44:25 -494.494389 0.017964 BFGS: 741 09:44:25 -494.494524 0.012622 BFGS: 742 09:44:25 -494.494609 0.012430 BFGS: 743 09:44:26 -494.494680 0.012648 BFGS: 744 09:44:26 -494.494763 0.013401 BFGS: 745 09:44:26 -494.494854 0.018401 BFGS: 746 09:44:27 -494.494940 0.019232 BFGS: 747 09:44:27 -494.495020 0.022886 BFGS: 748 09:44:27 -494.495119 0.014995 BFGS: 749 09:44:27 -494.495272 0.018109 BFGS: 750 09:44:28 -494.495528 0.023674 BFGS: 751 09:44:28 -494.495907 0.026282 BFGS: 752 09:44:28 -494.496314 0.022731 BFGS: 753 09:44:29 -494.496586 0.012274 BFGS: 754 09:44:29 -494.496726 0.010472 BFGS: 755 09:44:29 -494.496822 0.016577 BFGS: 756 09:44:29 -494.496923 0.015258 BFGS: 757 09:44:30 -494.497019 0.012420 BFGS: 758 09:44:30 -494.497081 0.009969 BFGS: 759 09:44:30 -494.497114 0.012338 BFGS: 760 09:44:30 -494.497148 0.016530 BFGS: 761 09:44:31 -494.497217 0.023475 BFGS: 762 09:44:31 -494.497368 0.030368 BFGS: 763 09:44:31 -494.497684 0.035991 BFGS: 764 09:44:32 -494.498087 0.034956 BFGS: 765 09:44:32 -494.498556 0.030027 BFGS: 766 09:44:32 -494.499001 0.022432 BFGS: 767 09:44:33 -494.499228 0.008677 BFGS: 768 09:44:33 -494.499253 0.004129 BFGS: 769 09:44:33 -494.499260 0.003521 BFGS: 770 09:44:33 -494.499261 0.003568 BFGS: 771 09:44:34 -494.499262 0.003740 BFGS: 772 09:44:34 -494.499263 0.004074 BFGS: 773 09:44:34 -494.499265 0.004446 BFGS: 774 09:44:34 -494.499269 0.004941 BFGS: 775 09:44:35 -494.499274 0.005001 BFGS: 776 09:44:35 -494.499279 0.004520 BFGS: 777 09:44:35 -494.499281 0.003661 BFGS: 778 09:44:35 -494.499281 0.003252 BFGS: 779 09:44:36 -494.499281 0.002979 BFGS: 780 09:44:36 -494.499282 0.002798 BFGS: 781 09:44:36 -494.499282 0.002614 BFGS: 782 09:44:36 -494.499284 0.002466 BFGS: 783 09:44:37 -494.499286 0.003408 BFGS: 784 09:44:37 -494.499293 0.004721 BFGS: 785 09:44:37 -494.499306 0.006035 BFGS: 786 09:44:37 -494.499327 0.006235 BFGS: 787 09:44:37 -494.499346 0.004181 BFGS: 788 09:44:38 -494.499353 0.001493 BFGS: 789 09:44:38 -494.499354 0.001285 BFGS: 790 09:44:38 -494.499354 0.001306 BFGS: 791 09:44:38 -494.499354 0.001311 BFGS: 792 09:44:39 -494.499354 0.001322 BFGS: 793 09:44:39 -494.499354 0.001322 BFGS: 794 09:44:39 -494.499354 0.001321 BFGS: 795 09:44:39 -494.499354 0.001320 BFGS: 796 09:44:40 -494.499354 0.001315 BFGS: 797 09:44:40 -494.499354 0.001307 BFGS: 798 09:44:41 -494.499354 0.001292 BFGS: 799 09:44:41 -494.499354 0.001265 BFGS: 800 09:44:41 -494.499355 0.001219 BFGS: 801 09:44:42 -494.499355 0.001169 BFGS: 802 09:44:42 -494.499357 0.001334 BFGS: 803 09:44:42 -494.499360 0.002097 BFGS: 804 09:44:42 -494.499368 0.003201 BFGS: 805 09:44:43 -494.499385 0.004368 BFGS: 806 09:44:43 -494.499412 0.004630 BFGS: 807 09:44:44 -494.499436 0.003008 BFGS: 808 09:44:44 -494.499444 0.000926 BFGS: 809 09:44:45 -494.499445 0.000108 BFGS: 810 09:44:45 -494.499445 0.000050 BFGS: 811 09:44:46 -494.499445 0.000026 BFGS: 812 09:44:47 -494.499445 0.000009 BFGS: 813 09:44:47 -494.499445 0.000003 BFGS: 814 09:44:47 -494.499445 0.000001 BFGS: 815 09:44:47 -494.499445 0.000000 BFGS: 816 09:44:48 -494.499445 0.000000 BFGS: 817 09:44:48 -494.499445 0.000000 BFGS: 818 09:44:48 -494.499445 0.000000 Minimization converged after 818 steps. Maximum force component: 5.878724692789331e-09 eV/Angstrom Maximum stress component: 3.5730793529582465e-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', '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. 0.60145462 0.25 ] [0.5 0.10145462 0.25 ] [1. 0.39854538 0.75 ] [0.5 0.89854538 0.75 ] [0.30544491 0.01469107 0.63753245] [0.69455509 0.01469107 0.86246755] [0.80544491 0.51469107 0.63753245] [0.19455509 0.51469107 0.86246755] [0.69455509 0.98530893 0.36246755] [0.30544491 0.98530893 0.13753245] [0.19455509 0.48530893 0.36246755] [0.80544491 0.48530893 0.13753245] [0.14502761 0.10500477 0.87746724] [0.85497239 0.10500477 0.62253276] [0.64502761 0.60500477 0.87746724] [0.35497239 0.60500477 0.62253276] [0.85497239 0.89499523 0.12253276] [0.14502761 0.89499523 0.37746724] [0.35497239 0.39499523 0.12253276] [0.64502761 0.39499523 0.37746724] [0.1507517 0.97289845 0.65995345] [0.8492483 0.97289845 0.84004655] [0.6507517 0.47289845 0.65995345] [0.3492483 0.47289845 0.84004655] [0.8492483 0.02710155 0.34004655] [0.1507517 0.02710155 0.15995345] [0.3492483 0.52710155 0.34004655] [0.6507517 0.52710155 0.15995345] [0.10917162 0.99319888 0.49779863] [0.89082838 0.99319888 0.00220137] [0.60917162 0.49319888 0.49779863] [0.39082838 0.49319888 0.00220137] [0.89082838 0.00680112 0.50220137] [0.10917162 0.00680112 0.99779863] [0.39082838 0.50680112 0.50220137] [0.60917162 0.50680112 0.99779863] [0.63724419 0.36544624 0.78630765] [0.36275581 0.36544624 0.71369235] [0.13724419 0.86544624 0.78630765] [0.86275581 0.86544624 0.71369235] [0.36275581 0.63455376 0.21369235] [0.63724419 0.63455376 0.28630765] [0.86275581 0.13455376 0.21369235] [0.13724419 0.13455376 0.28630765] [0.51089949 0.21241109 0.65232514] [0.48910051 0.21241109 0.84767486] [0.01089949 0.71241109 0.65232514] [0.98910051 0.71241109 0.84767486] [0.48910051 0.78758891 0.34767486] [0.51089949 0.78758891 0.15232514] [0.98910051 0.28758891 0.34767486] [0.01089949 0.28758891 0.15232514] [0.77280151 0.09890563 0.64179455] [0.22719849 0.09890563 0.85820545] [0.27280151 0.59890563 0.64179455] [0.72719849 0.59890563 0.85820545] [0.22719849 0.90109437 0.35820545] [0.77280151 0.90109437 0.14179455] [0.72719849 0.40109437 0.35820545] [0.27280151 0.40109437 0.14179455] [0.27187069 0.79941252 0.83632549] [0.72812931 0.79941252 0.66367451] [0.77187069 0.29941252 0.83632549] [0.22812931 0.29941252 0.66367451] [0.72812931 0.20058748 0.16367451] [0.27187069 0.20058748 0.33632549] [0.22812931 0.70058748 0.16367451] [0.77187069 0.70058748 0.33632549] [0.69690608 0.26858877 0.78053784] [0.30309392 0.26858877 0.71946216] [0.19690608 0.76858877 0.78053784] [0.80309392 0.76858877 0.71946216] [0.30309392 0.73141123 0.21946216] [0.69690608 0.73141123 0.28053784] [0.80309392 0.23141123 0.21946216] [0.19690608 0.23141123 0.28053784] [0.69613985 0.14469932 0.68649468] [0.30386015 0.14469932 0.81350532] [0.19613985 0.64469932 0.68649468] [0.80386015 0.64469932 0.81350532] [0.30386015 0.85530068 0.31350532] [0.69613985 0.85530068 0.18649468] [0.80386015 0.35530068 0.31350532] [0.19613985 0.35530068 0.18649468] [0.56301852 0.1167668 0.56868674] [0.43698148 0.1167668 0.93131326] [0.06301852 0.6167668 0.56868674] [0.93698148 0.6167668 0.93131326] [0.43698148 0.8832332 0.43131326] [0.56301852 0.8832332 0.06868674] [0.93698148 0.3832332 0.43131326] [0.06301852 0.3832332 0.06868674] [0.22432382 0.03530836 0.6534077 ] [0.77567618 0.03530836 0.8465923 ] [0.72432382 0.53530836 0.6534077 ] [0.27567618 0.53530836 0.8465923 ] [0.77567618 0.96469164 0.3465923 ] [0.22432382 0.96469164 0.1534077 ] [0.27567618 0.46469164 0.3465923 ] [0.72432382 0.46469164 0.1534077 ] [0.52160464 0.70812545 0.83085316] [0.47839536 0.70812545 0.66914684] [0.02160464 0.20812545 0.83085316] [0.97839536 0.20812545 0.66914684] [0.47839536 0.29187455 0.16914684] [0.52160464 0.29187455 0.33085316] [0.97839536 0.79187455 0.16914684] [0.02160464 0.79187455 0.33085316] [0.51530415 0.69969281 0.48515857] [0.48469585 0.69969281 0.01484143] [0.01530415 0.19969281 0.48515857] [0.98469585 0.19969281 0.01484143] [0.48469585 0.30030719 0.51484143] [0.51530415 0.30030719 0.98515857] [0.98469585 0.80030719 0.51484143] [0.01530415 0.80030719 0.98515857] [0.60398305 0.71344472 0.80573328] [0.39601695 0.71344472 0.69426672] [0.10398305 0.21344472 0.80573328] [0.89601695 0.21344472 0.69426672] [0.39601695 0.28655528 0.19426672] [0.60398305 0.28655528 0.30573328] [0.89601695 0.78655528 0.19426672] [0.10398305 0.78655528 0.30573328] [0.57861622 0.61443084 0.43417396] [0.42138378 0.61443084 0.06582604] [0.07861622 0.11443084 0.43417396] [0.92138378 0.11443084 0.06582604] [0.42138378 0.38556916 0.56582604] [0.57861622 0.38556916 0.93417396] [0.92138378 0.88556916 0.56582604] [0.07861622 0.88556916 0.93417396] [0.44164489 0.91640188 0.62317486] [0.55835511 0.91640188 0.87682514] [0.94164489 0.41640188 0.62317486] [0.05835511 0.41640188 0.87682514] [0.55835511 0.08359812 0.37682514] [0.44164489 0.08359812 0.12317486] [0.05835511 0.58359812 0.37682514] [0.94164489 0.58359812 0.12317486] [0.65011616 0.82055872 0.73252185] [0.34988384 0.82055872 0.76747815] [0.15011616 0.32055872 0.73252185] [0.84988384 0.32055872 0.76747815] [0.34988384 0.17944128 0.26747815] [0.65011616 0.17944128 0.23252185] [0.84988384 0.67944128 0.26747815] [0.15011616 0.67944128 0.23252185] [0.63057092 0.9552241 0.77969691] [0.36942908 0.9552241 0.72030309] [0.13057092 0.4552241 0.77969691] [0.86942908 0.4552241 0.72030309] [0.36942908 0.0447759 0.22030309] [0.63057092 0.0447759 0.27969691] [0.86942908 0.5447759 0.22030309] [0.13057092 0.5447759 0.27969691] [0.62713602 0.07143305 0.66448631] [0.37286398 0.07143305 0.83551369] [0.12713602 0.57143305 0.66448631] [0.87286398 0.57143305 0.83551369] [0.37286398 0.92856695 0.33551369] [0.62713602 0.92856695 0.16448631] [0.87286398 0.42856695 0.33551369] [0.12713602 0.42856695 0.16448631]] cellpar = Cell([[26.905974614723245, -3.0150068879008075e-19, -0.011743986831546484], [1.0940596600496692e-18, 15.754983353127296, 2.6715828554760838e-17], [0.8188690826982241, 1.8070539949612562e-17, 11.116837645758217]]) forces = [[-1.54769644e-28 -2.22875703e-09 -3.77931791e-27] [-1.54769644e-28 -2.22875703e-09 -3.77931791e-27] [ 1.54769644e-28 2.22875703e-09 3.77931791e-27] [ 1.54769644e-28 2.22875703e-09 3.77931791e-27] [ 6.67123698e-10 6.79372232e-10 3.86944080e-10] [-6.67123698e-10 6.79372232e-10 -3.86944080e-10] [ 6.67123698e-10 6.79372232e-10 3.86944080e-10] [-6.67123698e-10 6.79372232e-10 -3.86944080e-10] [-6.67123698e-10 -6.79372232e-10 -3.86944080e-10] [ 6.67123698e-10 -6.79372232e-10 3.86944080e-10] [-6.67123698e-10 -6.79372232e-10 -3.86944080e-10] [ 6.67123698e-10 -6.79372232e-10 3.86944080e-10] [-5.15766202e-10 4.64914937e-09 -1.80518531e-09] [ 5.15766202e-10 4.64914937e-09 1.80518531e-09] [-5.15766202e-10 4.64914937e-09 -1.80518531e-09] [ 5.15766202e-10 4.64914937e-09 1.80518531e-09] [ 5.15766202e-10 -4.64914937e-09 1.80518531e-09] [-5.15766202e-10 -4.64914937e-09 -1.80518531e-09] [ 5.15766202e-10 -4.64914937e-09 1.80518531e-09] [-5.15766202e-10 -4.64914937e-09 -1.80518531e-09] [-1.51763859e-09 -4.35465102e-10 1.41755226e-09] [ 1.51763859e-09 -4.35465102e-10 -1.41755226e-09] [-1.51763859e-09 -4.35465102e-10 1.41755226e-09] [ 1.51763859e-09 -4.35465102e-10 -1.41755226e-09] [ 1.51763859e-09 4.35465102e-10 -1.41755226e-09] [-1.51763859e-09 4.35465102e-10 1.41755226e-09] [ 1.51763859e-09 4.35465102e-10 -1.41755226e-09] [-1.51763859e-09 4.35465102e-10 1.41755226e-09] [-1.59349888e-09 3.33178230e-09 -1.18542705e-09] [ 1.59349888e-09 3.33178230e-09 1.18542705e-09] [-1.59349888e-09 3.33178230e-09 -1.18542705e-09] [ 1.59349888e-09 3.33178230e-09 1.18542705e-09] [ 1.59349888e-09 -3.33178230e-09 1.18542705e-09] [-1.59349888e-09 -3.33178230e-09 -1.18542705e-09] [ 1.59349888e-09 -3.33178230e-09 1.18542705e-09] [-1.59349888e-09 -3.33178230e-09 -1.18542705e-09] [-1.19767979e-09 6.48275432e-10 -1.82702224e-09] [ 1.19767979e-09 6.48275432e-10 1.82702224e-09] [-1.19767979e-09 6.48275432e-10 -1.82702224e-09] [ 1.19767979e-09 6.48275432e-10 1.82702224e-09] [ 1.19767979e-09 -6.48275432e-10 1.82702224e-09] [-1.19767979e-09 -6.48275432e-10 -1.82702224e-09] [ 1.19767979e-09 -6.48275432e-10 1.82702224e-09] [-1.19767979e-09 -6.48275432e-10 -1.82702224e-09] [ 1.90571863e-09 -3.06134093e-09 -4.15655459e-09] [-1.90571863e-09 -3.06134093e-09 4.15655459e-09] [ 1.90571863e-09 -3.06134093e-09 -4.15655459e-09] [-1.90571863e-09 -3.06134093e-09 4.15655459e-09] [-1.90571863e-09 3.06134093e-09 4.15655459e-09] [ 1.90571863e-09 3.06134093e-09 -4.15655459e-09] [-1.90571863e-09 3.06134093e-09 4.15655459e-09] [ 1.90571863e-09 3.06134093e-09 -4.15655459e-09] [ 5.02324839e-09 -2.68070174e-09 -1.56607740e-09] [-5.02324839e-09 -2.68070174e-09 1.56607740e-09] [ 5.02324839e-09 -2.68070174e-09 -1.56607740e-09] [-5.02324839e-09 -2.68070174e-09 1.56607740e-09] [-5.02324839e-09 2.68070174e-09 1.56607740e-09] [ 5.02324839e-09 2.68070174e-09 -1.56607740e-09] [-5.02324839e-09 2.68070174e-09 1.56607740e-09] [ 5.02324839e-09 2.68070174e-09 -1.56607740e-09] [-1.51970996e-09 -6.55634162e-10 -6.96633444e-10] [ 1.51970996e-09 -6.55634162e-10 6.96633444e-10] [-1.51970996e-09 -6.55634162e-10 -6.96633444e-10] [ 1.51970996e-09 -6.55634162e-10 6.96633444e-10] [ 1.51970996e-09 6.55634162e-10 6.96633444e-10] [-1.51970996e-09 6.55634162e-10 -6.96633444e-10] [ 1.51970996e-09 6.55634162e-10 6.96633444e-10] [-1.51970996e-09 6.55634162e-10 -6.96633444e-10] [ 2.86257533e-09 -2.87116983e-09 2.48098542e-10] [-2.86257533e-09 -2.87116983e-09 -2.48098542e-10] [ 2.86257533e-09 -2.87116983e-09 2.48098542e-10] [-2.86257533e-09 -2.87116983e-09 -2.48098542e-10] [-2.86257533e-09 2.87116983e-09 -2.48098542e-10] [ 2.86257533e-09 2.87116983e-09 2.48098542e-10] [-2.86257533e-09 2.87116983e-09 -2.48098542e-10] [ 2.86257533e-09 2.87116983e-09 2.48098542e-10] [-3.46830352e-09 5.47083771e-09 2.19175627e-09] [ 3.46830352e-09 5.47083771e-09 -2.19175627e-09] [-3.46830352e-09 5.47083771e-09 2.19175627e-09] [ 3.46830352e-09 5.47083771e-09 -2.19175627e-09] [ 3.46830352e-09 -5.47083771e-09 -2.19175627e-09] [-3.46830352e-09 -5.47083771e-09 2.19175627e-09] [ 3.46830352e-09 -5.47083771e-09 -2.19175627e-09] [-3.46830352e-09 -5.47083771e-09 2.19175627e-09] [ 7.36078191e-10 1.52252019e-09 1.91326006e-09] [-7.36078191e-10 1.52252019e-09 -1.91326006e-09] [ 7.36078191e-10 1.52252019e-09 1.91326006e-09] [-7.36078191e-10 1.52252019e-09 -1.91326006e-09] [-7.36078191e-10 -1.52252019e-09 -1.91326006e-09] [ 7.36078191e-10 -1.52252019e-09 1.91326006e-09] [-7.36078191e-10 -1.52252019e-09 -1.91326006e-09] [ 7.36078191e-10 -1.52252019e-09 1.91326006e-09] [ 2.68931813e-09 -4.25518921e-10 -3.53551459e-10] [-2.68931813e-09 -4.25518921e-10 3.53551459e-10] [ 2.68931813e-09 -4.25518921e-10 -3.53551459e-10] [-2.68931813e-09 -4.25518921e-10 3.53551459e-10] [-2.68931813e-09 4.25518921e-10 3.53551459e-10] [ 2.68931813e-09 4.25518921e-10 -3.53551459e-10] [-2.68931813e-09 4.25518921e-10 3.53551459e-10] [ 2.68931813e-09 4.25518921e-10 -3.53551459e-10] [-3.72937002e-09 -5.69111293e-10 -3.14560122e-09] [ 3.72937002e-09 -5.69111293e-10 3.14560122e-09] [-3.72937002e-09 -5.69111293e-10 -3.14560122e-09] [ 3.72937002e-09 -5.69111293e-10 3.14560122e-09] [ 3.72937002e-09 5.69111293e-10 3.14560122e-09] [-3.72937002e-09 5.69111293e-10 -3.14560122e-09] [ 3.72937002e-09 5.69111293e-10 3.14560122e-09] [-3.72937002e-09 5.69111293e-10 -3.14560122e-09] [-1.32982617e-09 2.27601902e-09 7.49781332e-10] [ 1.32982617e-09 2.27601902e-09 -7.49781332e-10] [-1.32982617e-09 2.27601902e-09 7.49781332e-10] [ 1.32982617e-09 2.27601902e-09 -7.49781332e-10] [ 1.32982617e-09 -2.27601902e-09 -7.49781332e-10] [-1.32982617e-09 -2.27601902e-09 7.49781332e-10] [ 1.32982617e-09 -2.27601902e-09 -7.49781332e-10] [-1.32982617e-09 -2.27601902e-09 7.49781332e-10] [-8.59251770e-10 -4.19589129e-09 1.08752922e-09] [ 8.59251770e-10 -4.19589129e-09 -1.08752922e-09] [-8.59251770e-10 -4.19589129e-09 1.08752922e-09] [ 8.59251770e-10 -4.19589129e-09 -1.08752922e-09] [ 8.59251770e-10 4.19589129e-09 -1.08752922e-09] [-8.59251770e-10 4.19589129e-09 1.08752922e-09] [ 8.59251770e-10 4.19589129e-09 -1.08752922e-09] [-8.59251770e-10 4.19589129e-09 1.08752922e-09] [ 1.48911473e-09 -4.42645881e-09 1.14327086e-09] [-1.48911473e-09 -4.42645881e-09 -1.14327086e-09] [ 1.48911473e-09 -4.42645881e-09 1.14327086e-09] [-1.48911473e-09 -4.42645881e-09 -1.14327086e-09] [-1.48911473e-09 4.42645881e-09 -1.14327086e-09] [ 1.48911473e-09 4.42645881e-09 1.14327086e-09] [-1.48911473e-09 4.42645881e-09 -1.14327086e-09] [ 1.48911473e-09 4.42645881e-09 1.14327086e-09] [ 5.87872469e-09 -2.15238325e-09 2.42880261e-09] [-5.87872469e-09 -2.15238325e-09 -2.42880261e-09] [ 5.87872469e-09 -2.15238325e-09 2.42880261e-09] [-5.87872469e-09 -2.15238325e-09 -2.42880261e-09] [-5.87872469e-09 2.15238325e-09 -2.42880261e-09] [ 5.87872469e-09 2.15238325e-09 2.42880261e-09] [-5.87872469e-09 2.15238325e-09 -2.42880261e-09] [ 5.87872469e-09 2.15238325e-09 2.42880261e-09] [ 2.21070338e-09 1.51320989e-09 -6.53351957e-10] [-2.21070338e-09 1.51320989e-09 6.53351957e-10] [ 2.21070338e-09 1.51320989e-09 -6.53351957e-10] [-2.21070338e-09 1.51320989e-09 6.53351957e-10] [-2.21070338e-09 -1.51320989e-09 6.53351957e-10] [ 2.21070338e-09 -1.51320989e-09 -6.53351957e-10] [-2.21070338e-09 -1.51320989e-09 6.53351957e-10] [ 2.21070338e-09 -1.51320989e-09 -6.53351957e-10] [ 1.58156435e-09 4.25358985e-09 -1.32934283e-09] [-1.58156435e-09 4.25358985e-09 1.32934283e-09] [ 1.58156435e-09 4.25358985e-09 -1.32934283e-09] [-1.58156435e-09 4.25358985e-09 1.32934283e-09] [-1.58156435e-09 -4.25358985e-09 1.32934283e-09] [ 1.58156435e-09 -4.25358985e-09 -1.32934283e-09] [-1.58156435e-09 -4.25358985e-09 1.32934283e-09] [ 1.58156435e-09 -4.25358985e-09 -1.32934283e-09] [-3.68006523e-09 -2.89522938e-09 1.60742399e-10] [ 3.68006523e-09 -2.89522938e-09 -1.60742399e-10] [-3.68006523e-09 -2.89522938e-09 1.60742399e-10] [ 3.68006523e-09 -2.89522938e-09 -1.60742399e-10] [ 3.68006523e-09 2.89522938e-09 -1.60742399e-10] [-3.68006523e-09 2.89522938e-09 1.60742399e-10] [ 3.68006523e-09 2.89522938e-09 -1.60742399e-10] [-3.68006523e-09 2.89522938e-09 1.60742399e-10]] stress = [-2.42808329e-11 1.75945085e-11 1.61007306e-11 -2.50318465e-30 3.57307935e-11 2.09033250e-30] energy per atom = -3.015240520475654 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0