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: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_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 17:24:32 -171.861177 13.7997 BFGS: 1 17:24:33 -189.459124 13.0296 BFGS: 2 17:24:33 -200.590979 11.8656 BFGS: 3 17:24:33 -210.834668 10.9506 BFGS: 4 17:24:33 -220.557517 10.3112 BFGS: 5 17:24:33 -230.155905 9.7567 BFGS: 6 17:24:34 -239.555207 9.4429 BFGS: 7 17:24:34 -248.565995 9.0135 BFGS: 8 17:24:34 -257.202810 8.7637 BFGS: 9 17:24:35 -265.301509 7.8627 BFGS: 10 17:24:35 -272.879108 5.8392 BFGS: 11 17:24:35 -279.537127 3.0563 BFGS: 12 17:24:35 -284.182943 2.1295 BFGS: 13 17:24:36 -287.689771 1.8090 BFGS: 14 17:24:37 -289.054031 1.6992 BFGS: 15 17:24:37 -289.672741 1.5330 BFGS: 16 17:24:38 -290.528823 1.3301 BFGS: 17 17:24:38 -291.010512 1.4116 BFGS: 18 17:24:38 -291.352477 1.4331 BFGS: 19 17:24:39 -291.760747 1.3640 BFGS: 20 17:24:39 -292.319004 1.1951 BFGS: 21 17:24:40 -292.673209 1.1049 BFGS: 22 17:24:40 -292.939281 1.0170 BFGS: 23 17:24:40 -293.164386 1.0270 BFGS: 24 17:24:41 -293.378479 0.9913 BFGS: 25 17:24:41 -293.583202 0.9183 BFGS: 26 17:24:41 -293.769867 0.7761 BFGS: 27 17:24:42 -293.934162 0.6712 BFGS: 28 17:24:43 -294.072880 0.5830 BFGS: 29 17:24:43 -294.185770 0.4675 BFGS: 30 17:24:43 -294.268099 0.4294 BFGS: 31 17:24:44 -294.327733 0.4130 BFGS: 32 17:24:44 -294.380015 0.4162 BFGS: 33 17:24:45 -294.454186 0.4728 BFGS: 34 17:24:45 -294.539343 0.5421 BFGS: 35 17:24:45 -294.627518 0.5880 BFGS: 36 17:24:46 -294.718215 0.6182 BFGS: 37 17:24:46 -294.810488 0.6362 BFGS: 38 17:24:46 -294.904029 0.6461 BFGS: 39 17:24:47 -294.998407 0.6502 BFGS: 40 17:24:47 -295.093303 0.6517 BFGS: 41 17:24:48 -295.188414 0.6516 BFGS: 42 17:24:48 -295.283459 0.6481 BFGS: 43 17:24:49 -295.378215 0.6426 BFGS: 44 17:24:49 -295.472459 0.6351 BFGS: 45 17:24:49 -295.566033 0.6263 BFGS: 46 17:24:49 -295.658769 0.6161 BFGS: 47 17:24:50 -295.750559 0.6052 BFGS: 48 17:24:50 -295.841277 0.5932 BFGS: 49 17:24:51 -295.930846 0.5808 BFGS: 50 17:24:51 -296.019169 0.5675 BFGS: 51 17:24:51 -296.106191 0.5539 BFGS: 52 17:24:52 -296.191830 0.5397 BFGS: 53 17:24:52 -296.276047 0.5291 BFGS: 54 17:24:52 -296.358768 0.5187 BFGS: 55 17:24:53 -296.439965 0.5081 BFGS: 56 17:24:53 -296.519571 0.4970 BFGS: 57 17:24:54 -296.597566 0.4857 BFGS: 58 17:24:54 -296.673885 0.4741 BFGS: 59 17:24:54 -296.748521 0.4636 BFGS: 60 17:24:55 -296.821316 0.4595 BFGS: 61 17:24:55 -296.891697 0.4585 BFGS: 62 17:24:55 -296.958436 0.4568 BFGS: 63 17:24:56 -297.022609 0.4536 BFGS: 64 17:24:56 -297.084290 0.4495 BFGS: 65 17:24:56 -297.144281 0.4451 BFGS: 66 17:24:57 -297.202002 0.4401 BFGS: 67 17:24:57 -297.258507 0.4353 BFGS: 68 17:24:57 -297.312602 0.4387 BFGS: 69 17:24:57 -297.366076 0.4474 BFGS: 70 17:24:58 -297.416714 0.4583 BFGS: 71 17:24:58 -297.467579 0.4660 BFGS: 72 17:24:58 -297.515068 0.4777 BFGS: 73 17:24:59 -297.563446 0.4845 BFGS: 74 17:24:59 -297.608623 0.4959 BFGS: 75 17:25:00 -297.654546 0.5027 BFGS: 76 17:25:00 -297.698267 0.5127 BFGS: 77 17:25:00 -297.742362 0.5195 BFGS: 78 17:25:00 -297.785175 0.5280 BFGS: 79 17:25:01 -297.828254 0.5342 BFGS: 80 17:25:01 -297.870698 0.5411 BFGS: 81 17:25:01 -297.913519 0.5461 BFGS: 82 17:25:02 -297.956191 0.5511 BFGS: 83 17:25:03 -297.999457 0.5544 BFGS: 84 17:25:03 -298.042968 0.5573 BFGS: 85 17:25:03 -298.087272 0.5584 BFGS: 86 17:25:04 -298.131828 0.5586 BFGS: 87 17:25:04 -298.177089 0.5568 BFGS: 88 17:25:04 -298.222838 0.5538 BFGS: 89 17:25:05 -298.269473 0.5485 BFGS: 90 17:25:05 -298.316749 0.5416 BFGS: 91 17:25:05 -298.365054 0.5320 BFGS: 92 17:25:05 -298.414095 0.5202 BFGS: 93 17:25:06 -298.464330 0.5051 BFGS: 94 17:25:06 -298.515404 0.4872 BFGS: 95 17:25:06 -298.568056 0.4646 BFGS: 96 17:25:07 -298.621908 0.4380 BFGS: 97 17:25:07 -298.665385 0.7125 BFGS: 98 17:25:07 -298.731464 0.5994 BFGS: 99 17:25:07 -298.803080 0.3544 BFGS: 100 17:25:07 -298.876607 0.4069 BFGS: 101 17:25:08 -298.939232 0.5657 BFGS: 102 17:25:08 -299.013884 0.6069 BFGS: 103 17:25:08 -299.104698 0.4338 BFGS: 104 17:25:08 -299.202448 0.5273 BFGS: 105 17:25:09 -299.314568 0.7519 BFGS: 106 17:25:09 -299.393917 0.5134 BFGS: 107 17:25:09 -299.442244 0.4739 BFGS: 108 17:25:09 -299.480520 0.4769 BFGS: 109 17:25:09 -299.514744 0.4652 BFGS: 110 17:25:09 -299.547096 0.4529 BFGS: 111 17:25:10 -299.578255 0.4404 BFGS: 112 17:25:10 -299.608676 0.4284 BFGS: 113 17:25:10 -299.638635 0.4172 BFGS: 114 17:25:10 -299.668343 0.4069 BFGS: 115 17:25:10 -299.697948 0.3975 BFGS: 116 17:25:10 -299.727563 0.3895 BFGS: 117 17:25:11 -299.756807 0.4519 BFGS: 118 17:25:11 -299.788677 0.3735 BFGS: 119 17:25:11 -299.817234 0.4317 BFGS: 120 17:25:11 -299.847080 0.4158 BFGS: 121 17:25:11 -299.876896 0.4205 BFGS: 122 17:25:11 -299.907274 0.4183 BFGS: 123 17:25:12 -299.938251 0.4165 BFGS: 124 17:25:12 -299.969782 0.4124 BFGS: 125 17:25:12 -300.001961 0.4087 BFGS: 126 17:25:12 -300.034683 0.4222 BFGS: 127 17:25:13 -300.068011 0.4354 BFGS: 128 17:25:13 -300.101813 0.4479 BFGS: 129 17:25:13 -300.136152 0.4599 BFGS: 130 17:25:14 -300.170858 0.4712 BFGS: 131 17:25:14 -300.206040 0.4820 BFGS: 132 17:25:14 -300.241457 0.4919 BFGS: 133 17:25:14 -300.277345 0.5013 BFGS: 134 17:25:14 -300.313280 0.5098 BFGS: 135 17:25:15 -300.349830 0.5178 BFGS: 136 17:25:15 -300.386027 0.5246 BFGS: 137 17:25:15 -300.423317 0.5314 BFGS: 138 17:25:15 -300.459368 0.5363 BFGS: 139 17:25:15 -300.497118 0.5418 BFGS: 140 17:25:16 -300.533461 0.5453 BFGS: 141 17:25:16 -300.571192 0.5487 BFGS: 142 17:25:16 -300.608492 0.5508 BFGS: 143 17:25:16 -300.646686 0.5523 BFGS: 144 17:25:16 -300.684954 0.5525 BFGS: 145 17:25:17 -300.723941 0.5518 BFGS: 146 17:25:17 -300.763206 0.5498 BFGS: 147 17:25:17 -300.803172 0.5466 BFGS: 148 17:25:17 -300.843516 0.5418 BFGS: 149 17:25:17 -300.884615 0.5354 BFGS: 150 17:25:18 -300.926146 0.5270 BFGS: 151 17:25:18 -300.968572 0.5162 BFGS: 152 17:25:18 -301.011441 0.5022 BFGS: 153 17:25:18 -301.052012 0.4859 BFGS: 154 17:25:18 -301.086564 0.4683 BFGS: 155 17:25:18 -301.116655 0.4509 BFGS: 156 17:25:19 -301.143679 0.4322 BFGS: 157 17:25:19 -301.168515 0.4148 BFGS: 158 17:25:19 -301.191958 0.3956 BFGS: 159 17:25:19 -301.214542 0.3786 BFGS: 160 17:25:19 -301.236729 0.3602 BFGS: 161 17:25:19 -301.258904 0.3436 BFGS: 162 17:25:20 -301.281314 0.3266 BFGS: 163 17:25:20 -301.304168 0.3108 BFGS: 164 17:25:20 -301.327586 0.2952 BFGS: 165 17:25:20 -301.351651 0.2877 BFGS: 166 17:25:20 -301.376439 0.2866 BFGS: 167 17:25:21 -301.401956 0.2859 BFGS: 168 17:25:21 -301.428279 0.2831 BFGS: 169 17:25:21 -301.455371 0.2799 BFGS: 170 17:25:21 -301.483339 0.2753 BFGS: 171 17:25:21 -301.512145 0.2724 BFGS: 172 17:25:21 -301.541961 0.2718 BFGS: 173 17:25:22 -301.572797 0.2729 BFGS: 174 17:25:22 -301.604950 0.2706 BFGS: 175 17:25:22 -301.638544 0.2704 BFGS: 176 17:25:22 -301.674097 0.2679 BFGS: 177 17:25:22 -301.711949 0.2660 BFGS: 178 17:25:23 -301.752991 0.2699 BFGS: 179 17:25:23 -301.793669 0.2878 BFGS: 180 17:25:23 -301.829338 0.3118 BFGS: 181 17:25:23 -301.862064 0.3290 BFGS: 182 17:25:23 -301.893123 0.3409 BFGS: 183 17:25:23 -301.923130 0.3488 BFGS: 184 17:25:23 -301.952513 0.3537 BFGS: 185 17:25:24 -301.981474 0.3564 BFGS: 186 17:25:24 -302.010183 0.3572 BFGS: 187 17:25:24 -302.038714 0.3593 BFGS: 188 17:25:24 -302.067142 0.3628 BFGS: 189 17:25:24 -302.095496 0.3655 BFGS: 190 17:25:24 -302.123811 0.3675 BFGS: 191 17:25:24 -302.152099 0.3689 BFGS: 192 17:25:25 -302.180374 0.3699 BFGS: 193 17:25:25 -302.208637 0.3703 BFGS: 194 17:25:25 -302.236895 0.3704 BFGS: 195 17:25:25 -302.265141 0.3701 BFGS: 196 17:25:25 -302.293375 0.3695 BFGS: 197 17:25:25 -302.321588 0.3685 BFGS: 198 17:25:26 -302.349775 0.3673 BFGS: 199 17:25:26 -302.377923 0.3659 BFGS: 200 17:25:26 -302.406027 0.3642 BFGS: 201 17:25:26 -302.434071 0.3622 BFGS: 202 17:25:27 -302.462046 0.3621 BFGS: 203 17:25:27 -302.489936 0.3629 BFGS: 204 17:25:27 -302.517732 0.3632 BFGS: 205 17:25:27 -302.545417 0.3630 BFGS: 206 17:25:27 -302.572978 0.3624 BFGS: 207 17:25:27 -302.600401 0.3615 BFGS: 208 17:25:28 -302.627671 0.3601 BFGS: 209 17:25:28 -302.654773 0.3584 BFGS: 210 17:25:28 -302.681695 0.3563 BFGS: 211 17:25:28 -302.708418 0.3538 BFGS: 212 17:25:28 -302.734932 0.3511 BFGS: 213 17:25:28 -302.761220 0.3481 BFGS: 214 17:25:28 -302.787271 0.3447 BFGS: 215 17:25:29 -302.813067 0.3411 BFGS: 216 17:25:29 -302.838600 0.3373 BFGS: 217 17:25:29 -302.863850 0.3332 BFGS: 218 17:25:29 -302.888814 0.3289 BFGS: 219 17:25:29 -302.913467 0.3243 BFGS: 220 17:25:29 -302.937812 0.3196 BFGS: 221 17:25:29 -302.961820 0.3146 BFGS: 222 17:25:30 -302.985501 0.3095 BFGS: 223 17:25:30 -303.008818 0.3042 BFGS: 224 17:25:30 -303.031794 0.2987 BFGS: 225 17:25:30 -303.054376 0.2931 BFGS: 226 17:25:30 -303.076614 0.2874 BFGS: 227 17:25:30 -303.098415 0.2813 BFGS: 228 17:25:30 -303.119888 0.2755 BFGS: 229 17:25:31 -303.140860 0.2690 BFGS: 230 17:25:31 -303.161558 0.2631 BFGS: 231 17:25:31 -303.181639 0.2562 BFGS: 232 17:25:31 -303.201577 0.2505 BFGS: 233 17:25:31 -303.220682 0.2428 BFGS: 234 17:25:32 -303.239883 0.2377 BFGS: 235 17:25:32 -303.257978 0.2294 BFGS: 236 17:25:32 -303.276321 0.2280 BFGS: 237 17:25:32 -303.293576 0.2206 BFGS: 238 17:25:32 -303.310865 0.2182 BFGS: 239 17:25:32 -303.327348 0.2120 BFGS: 240 17:25:33 -303.343606 0.2085 BFGS: 241 17:25:33 -303.359248 0.2030 BFGS: 242 17:25:33 -303.374526 0.1991 BFGS: 243 17:25:33 -303.389279 0.1941 BFGS: 244 17:25:33 -303.403603 0.1899 BFGS: 245 17:25:33 -303.417448 0.1852 BFGS: 246 17:25:34 -303.430827 0.1807 BFGS: 247 17:25:34 -303.443765 0.1765 BFGS: 248 17:25:34 -303.456205 0.1716 BFGS: 249 17:25:34 -303.468245 0.1681 BFGS: 250 17:25:34 -303.479760 0.1625 BFGS: 251 17:25:34 -303.490910 0.1600 BFGS: 252 17:25:34 -303.501540 0.1540 BFGS: 253 17:25:34 -303.511811 0.1517 BFGS: 254 17:25:35 -303.521612 0.1460 BFGS: 255 17:25:35 -303.531042 0.1438 BFGS: 256 17:25:35 -303.540063 0.1383 BFGS: 257 17:25:35 -303.548713 0.1365 BFGS: 258 17:25:35 -303.557016 0.1305 BFGS: 259 17:25:35 -303.564957 0.1304 BFGS: 260 17:25:36 -303.572626 0.1226 BFGS: 261 17:25:36 -303.579937 0.1262 BFGS: 262 17:25:36 -303.587087 0.1139 BFGS: 263 17:25:36 -303.593855 0.1240 BFGS: 264 17:25:36 -303.600600 0.1071 BFGS: 265 17:25:36 -303.606984 0.1188 BFGS: 266 17:25:37 -303.613407 0.1074 BFGS: 267 17:25:37 -303.619631 0.1129 BFGS: 268 17:25:37 -303.625906 0.1083 BFGS: 269 17:25:37 -303.632148 0.1105 BFGS: 270 17:25:37 -303.638493 0.1094 BFGS: 271 17:25:37 -303.644930 0.1110 BFGS: 272 17:25:38 -303.651543 0.1157 BFGS: 273 17:25:38 -303.658335 0.1239 BFGS: 274 17:25:38 -303.665071 0.1344 BFGS: 275 17:25:38 -303.671934 0.1464 BFGS: 276 17:25:38 -303.678878 0.1610 BFGS: 277 17:25:38 -303.686112 0.1762 BFGS: 278 17:25:39 -303.693345 0.1965 BFGS: 279 17:25:39 -303.700305 0.2225 BFGS: 280 17:25:39 -303.708569 0.2414 BFGS: 281 17:25:39 -303.716625 0.2874 BFGS: 282 17:25:39 -303.726509 0.3086 BFGS: 283 17:25:39 -303.736306 0.3233 BFGS: 284 17:25:40 -303.748707 0.3539 BFGS: 285 17:25:40 -303.760963 0.3973 BFGS: 286 17:25:40 -303.774118 0.4345 BFGS: 287 17:25:40 -303.787627 0.4735 BFGS: 288 17:25:41 -303.798495 0.5146 BFGS: 289 17:25:41 -303.816435 0.5625 BFGS: 290 17:25:41 -303.734385 1.2894 BFGS: 291 17:25:41 -303.841279 0.6767 BFGS: 292 17:25:41 -303.865845 0.6282 BFGS: 293 17:25:41 -303.895514 0.6937 BFGS: 294 17:25:42 -303.937779 0.7930 BFGS: 295 17:25:42 -303.979948 0.8997 BFGS: 296 17:25:42 -304.022313 1.0095 BFGS: 297 17:25:42 -304.065034 1.1201 BFGS: 298 17:25:42 -304.108106 1.3604 BFGS: 299 17:25:42 -304.151384 1.6248 BFGS: 300 17:25:43 -304.195513 1.7762 BFGS: 301 17:25:43 -304.246255 1.8540 BFGS: 302 17:25:43 -304.299250 1.9306 BFGS: 303 17:25:43 -304.352647 1.9973 BFGS: 304 17:25:43 -304.403930 2.0645 BFGS: 305 17:25:43 -304.455402 2.1180 BFGS: 306 17:25:44 -304.506054 2.1659 BFGS: 307 17:25:44 -304.561872 2.1390 BFGS: 308 17:25:44 -304.620168 2.1576 BFGS: 309 17:25:44 -304.683658 2.1560 BFGS: 310 17:25:44 -304.746647 2.1676 BFGS: 311 17:25:44 -304.816300 2.1574 BFGS: 312 17:25:45 -304.888610 2.1444 BFGS: 313 17:25:45 -304.966714 2.0135 BFGS: 314 17:25:45 -305.043584 1.6644 BFGS: 315 17:25:45 -305.120287 1.2688 BFGS: 316 17:25:45 -305.189978 1.1540 BFGS: 317 17:25:45 -305.264585 1.0730 BFGS: 318 17:25:46 -305.337418 0.9866 BFGS: 319 17:25:46 -305.424258 0.9466 BFGS: 320 17:25:46 -305.498855 0.8701 BFGS: 321 17:25:46 -305.590305 0.8621 BFGS: 322 17:25:46 -305.670435 0.8338 BFGS: 323 17:25:46 -305.756662 0.8850 BFGS: 324 17:25:47 -305.839127 0.9233 BFGS: 325 17:25:47 -305.921137 0.9491 BFGS: 326 17:25:47 -306.000473 0.9630 BFGS: 327 17:25:47 -306.077437 0.9660 BFGS: 328 17:25:47 -306.151716 0.9592 BFGS: 329 17:25:47 -306.223369 0.9440 BFGS: 330 17:25:48 -306.079391 1.1993 BFGS: 331 17:25:48 -306.278535 0.6831 BFGS: 332 17:25:48 -306.306261 0.6986 BFGS: 333 17:25:48 -306.358325 0.7289 BFGS: 334 17:25:48 -306.425831 0.7216 BFGS: 335 17:25:48 -306.494263 0.7104 BFGS: 336 17:25:49 -306.564290 0.6950 BFGS: 337 17:25:49 -306.631323 0.6636 BFGS: 338 17:25:49 -306.685948 0.6201 BFGS: 339 17:25:49 -306.705890 0.5582 BFGS: 340 17:25:49 -306.741839 0.4866 BFGS: 341 17:25:49 -306.770825 0.3994 BFGS: 342 17:25:49 -306.794656 0.3989 BFGS: 343 17:25:50 -306.815620 0.4738 BFGS: 344 17:25:50 -306.847808 0.4985 BFGS: 345 17:25:50 -306.873398 0.4764 BFGS: 346 17:25:50 -306.898051 0.4497 BFGS: 347 17:25:50 -306.918988 0.4624 BFGS: 348 17:25:50 -306.940187 0.4737 BFGS: 349 17:25:51 -306.961384 0.4845 BFGS: 350 17:25:51 -306.982609 0.4946 BFGS: 351 17:25:51 -307.002260 0.5037 BFGS: 352 17:25:51 -307.018774 0.5097 BFGS: 353 17:25:51 -307.028134 0.5094 BFGS: 354 17:25:52 -307.035418 0.5018 BFGS: 355 17:25:52 -307.044551 0.5611 BFGS: 356 17:25:52 -307.051674 0.5738 BFGS: 357 17:25:52 -307.066273 0.5669 BFGS: 358 17:25:52 -307.080176 0.5379 BFGS: 359 17:25:52 -307.103822 0.4958 BFGS: 360 17:25:52 -307.126954 0.4536 BFGS: 361 17:25:52 -307.147303 0.4548 BFGS: 362 17:25:53 -307.162883 0.4546 BFGS: 363 17:25:53 -307.174575 0.4511 BFGS: 364 17:25:53 -307.185356 0.4460 BFGS: 365 17:25:53 -307.195277 0.4398 BFGS: 366 17:25:53 -307.205206 0.4326 BFGS: 367 17:25:53 -307.215237 0.4249 BFGS: 368 17:25:53 -307.225735 0.4164 BFGS: 369 17:25:54 -307.236708 0.4075 BFGS: 370 17:25:54 -307.248292 0.3980 BFGS: 371 17:25:54 -307.260411 0.3882 BFGS: 372 17:25:54 -307.273080 0.3780 BFGS: 373 17:25:54 -307.284857 0.3813 BFGS: 374 17:25:54 -307.295091 0.3638 BFGS: 375 17:25:55 -307.306647 0.3635 BFGS: 376 17:25:55 -307.319735 0.2993 BFGS: 377 17:25:55 -307.331448 0.2606 BFGS: 378 17:25:55 -307.341602 0.2157 BFGS: 379 17:25:55 -307.347000 0.2198 BFGS: 380 17:25:55 -307.356795 0.2195 BFGS: 381 17:25:56 -307.365273 0.2444 BFGS: 382 17:25:56 -307.374851 0.2835 BFGS: 383 17:25:56 -307.381609 0.2840 BFGS: 384 17:25:56 -307.387326 0.2938 BFGS: 385 17:25:56 -307.391741 0.2925 BFGS: 386 17:25:56 -307.395307 0.2880 BFGS: 387 17:25:56 -307.398299 0.2814 BFGS: 388 17:25:57 -307.400736 0.2749 BFGS: 389 17:25:57 -307.402804 0.2680 BFGS: 390 17:25:57 -307.404591 0.2615 BFGS: 391 17:25:57 -307.406294 0.2548 BFGS: 392 17:25:57 -307.407823 0.2481 BFGS: 393 17:25:57 -307.409806 0.2403 BFGS: 394 17:25:57 -307.412271 0.2328 BFGS: 395 17:25:58 -307.415983 0.2249 BFGS: 396 17:25:58 -307.421122 0.2170 BFGS: 397 17:25:58 -307.427056 0.2099 BFGS: 398 17:25:58 -307.432600 0.2107 BFGS: 399 17:25:58 -307.437621 0.2222 BFGS: 400 17:25:58 -307.441893 0.2365 BFGS: 401 17:25:59 -307.445289 0.2510 BFGS: 402 17:25:59 -307.447652 0.2591 BFGS: 403 17:25:59 -307.450034 0.2574 BFGS: 404 17:25:59 -307.452855 0.2477 BFGS: 405 17:25:59 -307.455694 0.2438 BFGS: 406 17:25:59 -307.458940 0.2335 BFGS: 407 17:25:59 -307.460641 0.2188 BFGS: 408 17:26:00 -307.461864 0.2102 BFGS: 409 17:26:00 -307.462522 0.2132 BFGS: 410 17:26:00 -307.462866 0.2178 BFGS: 411 17:26:00 -307.463119 0.2217 BFGS: 412 17:26:00 -307.463406 0.2249 BFGS: 413 17:26:00 -307.463693 0.2261 BFGS: 414 17:26:00 -307.464076 0.2255 BFGS: 415 17:26:01 -307.464468 0.2235 BFGS: 416 17:26:01 -307.464714 0.2214 BFGS: 417 17:26:01 -307.464828 0.2208 BFGS: 418 17:26:01 -307.464878 0.2213 BFGS: 419 17:26:01 -307.464902 0.2220 BFGS: 420 17:26:01 -307.464914 0.2225 BFGS: 421 17:26:01 -307.464920 0.2228 BFGS: 422 17:26:02 -307.464923 0.2230 BFGS: 423 17:26:02 -307.464925 0.2229 BFGS: 424 17:26:02 -307.464926 0.2228 BFGS: 425 17:26:02 -307.464927 0.2227 BFGS: 426 17:26:02 -307.464927 0.2226 BFGS: 427 17:26:02 -307.464927 0.2225 BFGS: 428 17:26:02 -307.464927 0.2225 BFGS: 429 17:26:03 -307.464928 0.2225 BFGS: 430 17:26:03 -307.464928 0.2225 BFGS: 431 17:26:03 -307.464930 0.2226 BFGS: 432 17:26:03 -307.464935 0.2227 BFGS: 433 17:26:03 -307.464947 0.2229 BFGS: 434 17:26:03 -307.464979 0.2233 BFGS: 435 17:26:03 -307.465064 0.2241 BFGS: 436 17:26:04 -307.465285 0.2253 BFGS: 437 17:26:04 -307.465868 0.2273 BFGS: 438 17:26:04 -307.467395 0.2306 BFGS: 439 17:26:04 -307.471449 0.2361 BFGS: 440 17:26:04 -307.483402 0.2458 BFGS: 441 17:26:04 -307.515783 0.4600 BFGS: 442 17:26:04 -307.712989 1.2830 BFGS: 443 17:26:05 -308.112511 0.2524 BFGS: 444 17:26:05 -308.166659 0.4247 BFGS: 445 17:26:05 -308.203425 0.2471 BFGS: 446 17:26:05 -308.230118 0.2645 BFGS: 447 17:26:05 -308.282923 0.2794 BFGS: 448 17:26:05 -308.314240 0.3408 BFGS: 449 17:26:05 -308.346544 0.3592 BFGS: 450 17:26:05 -308.367630 0.3915 BFGS: 451 17:26:06 -308.388016 0.3973 BFGS: 452 17:26:06 -308.405680 0.4132 BFGS: 453 17:26:06 -308.423147 0.4140 BFGS: 454 17:26:06 -308.439094 0.4235 BFGS: 455 17:26:06 -308.455072 0.4213 BFGS: 456 17:26:06 -308.469918 0.4276 BFGS: 457 17:26:06 -308.484938 0.4230 BFGS: 458 17:26:06 -308.498979 0.4276 BFGS: 459 17:26:07 -308.513296 0.4211 BFGS: 460 17:26:07 -308.526704 0.4245 BFGS: 461 17:26:07 -308.540449 0.4168 BFGS: 462 17:26:07 -308.553345 0.4191 BFGS: 463 17:26:07 -308.566585 0.4107 BFGS: 464 17:26:07 -308.579059 0.4118 BFGS: 465 17:26:07 -308.591832 0.4033 BFGS: 466 17:26:07 -308.603943 0.4029 BFGS: 467 17:26:08 -308.616279 0.3947 BFGS: 468 17:26:08 -308.628059 0.3928 BFGS: 469 17:26:08 -308.639989 0.3848 BFGS: 470 17:26:08 -308.651448 0.3815 BFGS: 471 17:26:08 -308.662996 0.3737 BFGS: 472 17:26:08 -308.674136 0.3693 BFGS: 473 17:26:08 -308.685318 0.3613 BFGS: 474 17:26:08 -308.696128 0.3559 BFGS: 475 17:26:09 -308.706953 0.3478 BFGS: 476 17:26:09 -308.717417 0.3415 BFGS: 477 17:26:09 -308.727889 0.3330 BFGS: 478 17:26:09 -308.737979 0.3260 BFGS: 479 17:26:09 -308.748099 0.3168 BFGS: 480 17:26:09 -308.757774 0.3094 BFGS: 481 17:26:09 -308.767548 0.2993 BFGS: 482 17:26:10 -308.776746 0.2915 BFGS: 483 17:26:10 -308.786194 0.2803 BFGS: 484 17:26:10 -308.794832 0.2725 BFGS: 485 17:26:10 -308.803960 0.2598 BFGS: 486 17:26:10 -308.812012 0.2519 BFGS: 487 17:26:10 -308.820659 0.2383 BFGS: 488 17:26:10 -308.828261 0.2293 BFGS: 489 17:26:10 -308.836198 0.2159 BFGS: 490 17:26:11 -308.843387 0.2053 BFGS: 491 17:26:11 -308.850590 0.1920 BFGS: 492 17:26:11 -308.857273 0.1803 BFGS: 493 17:26:11 -308.863744 0.1665 BFGS: 494 17:26:11 -308.869843 0.1541 BFGS: 495 17:26:11 -308.875529 0.1396 BFGS: 496 17:26:11 -308.881002 0.1269 BFGS: 497 17:26:11 -308.885845 0.1118 BFGS: 498 17:26:12 -308.890587 0.0988 BFGS: 499 17:26:12 -308.894628 0.0838 BFGS: 500 17:26:12 -308.898474 0.0733 BFGS: 501 17:26:12 -308.901686 0.0684 BFGS: 502 17:26:12 -308.904594 0.0646 BFGS: 503 17:26:12 -308.906886 0.0625 BFGS: 504 17:26:12 -308.908832 0.0635 BFGS: 505 17:26:13 -308.910116 0.0594 BFGS: 506 17:26:13 -308.911035 0.0647 BFGS: 507 17:26:13 -308.911288 0.0552 BFGS: 508 17:26:13 -308.911432 0.0601 BFGS: 509 17:26:13 -308.911522 0.0635 BFGS: 510 17:26:13 -308.911654 0.0661 BFGS: 511 17:26:13 -308.911703 0.0646 BFGS: 512 17:26:14 -308.911731 0.0621 BFGS: 513 17:26:14 -308.911743 0.0606 BFGS: 514 17:26:14 -308.911750 0.0591 BFGS: 515 17:26:14 -308.911752 0.0587 BFGS: 516 17:26:14 -308.911754 0.0587 BFGS: 517 17:26:14 -308.911755 0.0588 BFGS: 518 17:26:14 -308.911755 0.0590 BFGS: 519 17:26:15 -308.911755 0.0591 BFGS: 520 17:26:15 -308.911756 0.0591 BFGS: 521 17:26:15 -308.911756 0.0591 BFGS: 522 17:26:15 -308.911756 0.0591 BFGS: 523 17:26:15 -308.911756 0.0591 BFGS: 524 17:26:15 -308.911756 0.0591 BFGS: 525 17:26:15 -308.911756 0.0591 BFGS: 526 17:26:16 -308.911756 0.0591 BFGS: 527 17:26:16 -308.911756 0.0590 BFGS: 528 17:26:16 -308.911756 0.0590 BFGS: 529 17:26:16 -308.911756 0.0589 BFGS: 530 17:26:16 -308.911758 0.0587 BFGS: 531 17:26:16 -308.911761 0.0584 BFGS: 532 17:26:16 -308.911769 0.0579 BFGS: 533 17:26:17 -308.911791 0.0570 BFGS: 534 17:26:17 -308.911848 0.0556 BFGS: 535 17:26:17 -308.911999 0.0626 BFGS: 536 17:26:17 -308.912392 0.0785 BFGS: 537 17:26:17 -308.913418 0.1043 BFGS: 538 17:26:17 -308.916050 0.1446 BFGS: 539 17:26:17 -308.922556 0.2017 BFGS: 540 17:26:18 -308.932361 0.2393 BFGS: 541 17:26:18 -308.943227 0.2494 BFGS: 542 17:26:18 -308.954742 0.2395 BFGS: 543 17:26:18 -308.965982 0.2144 BFGS: 544 17:26:18 -308.976081 0.1821 BFGS: 545 17:26:18 -308.984367 0.1573 BFGS: 546 17:26:18 -308.990626 0.1288 BFGS: 547 17:26:19 -308.994999 0.0966 BFGS: 548 17:26:19 -308.997713 0.0692 BFGS: 549 17:26:19 -308.999181 0.0643 BFGS: 550 17:26:19 -309.000102 0.0688 BFGS: 551 17:26:19 -309.002176 0.0830 BFGS: 552 17:26:19 -309.004357 0.0899 BFGS: 553 17:26:19 -309.006547 0.0916 BFGS: 554 17:26:20 -309.008713 0.0905 BFGS: 555 17:26:20 -309.010776 0.0872 BFGS: 556 17:26:20 -309.012731 0.0829 BFGS: 557 17:26:20 -309.014505 0.0773 BFGS: 558 17:26:20 -309.016109 0.0712 BFGS: 559 17:26:20 -309.017469 0.0641 BFGS: 560 17:26:20 -309.018613 0.0567 BFGS: 561 17:26:20 -309.019461 0.0484 BFGS: 562 17:26:20 -309.020056 0.0429 BFGS: 563 17:26:20 -309.020314 0.0414 BFGS: 564 17:26:20 -309.020360 0.0431 BFGS: 565 17:26:20 -309.020385 0.0426 BFGS: 566 17:26:20 -309.020396 0.0427 BFGS: 567 17:26:21 -309.020400 0.0429 BFGS: 568 17:26:21 -309.020403 0.0436 BFGS: 569 17:26:21 -309.020404 0.0435 BFGS: 570 17:26:21 -309.020404 0.0435 BFGS: 571 17:26:21 -309.020404 0.0434 BFGS: 572 17:26:21 -309.020404 0.0433 BFGS: 573 17:26:21 -309.020404 0.0432 BFGS: 574 17:26:21 -309.020404 0.0432 BFGS: 575 17:26:21 -309.020405 0.0431 BFGS: 576 17:26:21 -309.020405 0.0431 BFGS: 577 17:26:22 -309.020407 0.0431 BFGS: 578 17:26:22 -309.020413 0.0431 BFGS: 579 17:26:22 -309.020425 0.0432 BFGS: 580 17:26:22 -309.020459 0.0434 BFGS: 581 17:26:22 -309.020546 0.0439 BFGS: 582 17:26:22 -309.020770 0.0459 BFGS: 583 17:26:22 -309.021346 0.0543 BFGS: 584 17:26:22 -309.022799 0.0777 BFGS: 585 17:26:23 -309.025718 0.1126 BFGS: 586 17:26:23 -309.029882 0.1413 BFGS: 587 17:26:23 -309.035667 0.1652 BFGS: 588 17:26:23 -309.043643 0.1842 BFGS: 589 17:26:23 -309.055259 0.1952 BFGS: 590 17:26:23 -309.071454 0.2170 BFGS: 591 17:26:23 -309.072017 0.3763 BFGS: 592 17:26:23 -309.082616 0.2212 BFGS: 593 17:26:23 -309.088200 0.1728 BFGS: 594 17:26:24 -309.072831 0.9311 BFGS: 595 17:26:24 -309.084771 0.5604 BFGS: 596 17:26:24 -309.095097 0.1068 BFGS: 597 17:26:24 -309.094999 0.0620 BFGS: 598 17:26:24 -309.096526 0.0293 BFGS: 599 17:26:24 -309.096790 0.0153 BFGS: 600 17:26:24 -309.096851 0.0044 BFGS: 601 17:26:24 -309.096876 0.0051 BFGS: 602 17:26:24 -309.096887 0.0030 BFGS: 603 17:26:25 -309.096890 0.0017 BFGS: 604 17:26:25 -309.096891 0.0005 BFGS: 605 17:26:25 -309.096891 0.0002 BFGS: 606 17:26:25 -309.096891 0.0001 BFGS: 607 17:26:25 -309.096891 0.0000 BFGS: 608 17:26:25 -309.096891 0.0000 BFGS: 609 17:26:25 -309.096891 0.0000 BFGS: 610 17:26:25 -309.096891 0.0000 BFGS: 611 17:26:25 -309.096891 0.0000 BFGS: 612 17:26:26 -309.096891 0.0000 BFGS: 613 17:26:26 -309.096891 0.0000 BFGS: 614 17:26:26 -309.096891 0.0000 BFGS: 615 17:26:26 -309.096891 0.0000 Minimization converged after 615 steps. Maximum force component: 7.067105842588568e-09 eV/Angstrom Maximum stress component: 4.4829945449224493e-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 = [[1.57547664e-32 0.00000000e+00 1.16366388e-31] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.67170948e-01 9.50575551e-01] [7.63866343e-32 8.32829052e-01 9.50575551e-01] [3.32829052e-01 5.00000000e-01 4.50575551e-01] [6.67170948e-01 5.00000000e-01 4.50575551e-01] [5.00000000e-01 6.67170948e-01 5.49424449e-01] [5.00000000e-01 3.32829052e-01 5.49424449e-01] [1.67170948e-01 0.00000000e+00 4.94244490e-02] [8.32829052e-01 5.71858931e-32 4.94244490e-02] [3.24509160e-32 1.70017751e-01 8.60452555e-01] [1.03239731e-32 8.29982249e-01 8.60452555e-01] [3.29982249e-01 5.00000000e-01 3.60452555e-01] [6.70017751e-01 5.00000000e-01 3.60452555e-01] [5.00000000e-01 6.70017751e-01 6.39547445e-01] [5.00000000e-01 3.29982249e-01 6.39547445e-01] [1.70017751e-01 1.50317205e-31 1.39547445e-01] [8.29982249e-01 0.00000000e+00 1.39547445e-01] [2.34689760e-32 4.00722069e-01 4.61601198e-01] [0.00000000e+00 5.99277931e-01 4.61601198e-01] [9.92779311e-02 5.00000000e-01 9.61601198e-01] [9.00722069e-01 5.00000000e-01 9.61601198e-01] [5.00000000e-01 9.00722069e-01 3.83988021e-02] [5.00000000e-01 9.92779311e-02 3.83988021e-02] [4.00722069e-01 2.39636123e-32 5.38398802e-01] [5.99277931e-01 1.96065919e-31 5.38398802e-01] [6.71648246e-32 2.69705007e-01 5.83108579e-01] [1.15986689e-31 7.30294993e-01 5.83108579e-01] [2.30294993e-01 5.00000000e-01 8.31085788e-02] [7.69705007e-01 5.00000000e-01 8.31085788e-02] [5.00000000e-01 7.69705007e-01 9.16891421e-01] [5.00000000e-01 2.30294993e-01 9.16891421e-01] [2.69705007e-01 0.00000000e+00 4.16891421e-01] [7.30294993e-01 0.00000000e+00 4.16891421e-01] [2.56911953e-32 2.83716699e-01 6.71812298e-01] [9.39077205e-33 7.16283301e-01 6.71812298e-01] [2.16283301e-01 5.00000000e-01 1.71812298e-01] [7.83716699e-01 5.00000000e-01 1.71812298e-01] [5.00000000e-01 7.83716699e-01 8.28187702e-01] [5.00000000e-01 2.16283301e-01 8.28187702e-01] [2.83716699e-01 0.00000000e+00 3.28187702e-01] [7.16283301e-01 0.00000000e+00 3.28187702e-01] [1.91434982e-01 3.59878517e-01 4.58018149e-01] [8.08565018e-01 6.40121483e-01 4.58018149e-01] [1.40121483e-01 6.91434982e-01 9.58018149e-01] [8.59878517e-01 3.08565018e-01 9.58018149e-01] [3.08565018e-01 8.59878517e-01 4.19818510e-02] [6.91434982e-01 1.40121483e-01 4.19818510e-02] [3.59878517e-01 1.91434982e-01 5.41981851e-01] [6.40121483e-01 8.08565018e-01 5.41981851e-01] [3.08565018e-01 1.40121483e-01 4.19818510e-02] [6.91434982e-01 8.59878517e-01 4.19818510e-02] [3.59878517e-01 8.08565018e-01 5.41981851e-01] [6.40121483e-01 1.91434982e-01 5.41981851e-01] [1.91434982e-01 6.40121483e-01 4.58018149e-01] [8.08565018e-01 3.59878517e-01 4.58018149e-01] [1.40121483e-01 3.08565018e-01 9.58018149e-01] [8.59878517e-01 6.91434982e-01 9.58018149e-01] [1.73581034e-01 2.48069273e-01 5.44187384e-01] [8.26418966e-01 7.51930727e-01 5.44187384e-01] [2.51930727e-01 6.73581034e-01 4.41873845e-02] [7.48069273e-01 3.26418966e-01 4.41873845e-02] [3.26418966e-01 7.48069273e-01 9.55812616e-01] [6.73581034e-01 2.51930727e-01 9.55812616e-01] [2.48069273e-01 1.73581034e-01 4.55812616e-01] [7.51930727e-01 8.26418966e-01 4.55812616e-01] [3.26418966e-01 2.51930727e-01 9.55812616e-01] [6.73581034e-01 7.48069273e-01 9.55812616e-01] [2.48069273e-01 8.26418966e-01 4.55812616e-01] [7.51930727e-01 1.73581034e-01 4.55812616e-01] [1.73581034e-01 7.51930727e-01 5.44187384e-01] [8.26418966e-01 2.48069273e-01 5.44187384e-01] [2.51930727e-01 3.26418966e-01 4.41873845e-02] [7.48069273e-01 6.73581034e-01 4.41873845e-02] [3.50109338e-01 2.97483144e-01 6.94809568e-01] [6.49890662e-01 7.02516856e-01 6.94809568e-01] [2.02516856e-01 8.50109338e-01 1.94809568e-01] [7.97483144e-01 1.49890662e-01 1.94809568e-01] [1.49890662e-01 7.97483144e-01 8.05190432e-01] [8.50109338e-01 2.02516856e-01 8.05190432e-01] [2.97483144e-01 3.50109338e-01 3.05190432e-01] [7.02516856e-01 6.49890662e-01 3.05190432e-01] [1.49890662e-01 2.02516856e-01 8.05190432e-01] [8.50109338e-01 7.97483144e-01 8.05190432e-01] [2.97483144e-01 6.49890662e-01 3.05190432e-01] [7.02516856e-01 3.50109338e-01 3.05190432e-01] [3.50109338e-01 7.02516856e-01 6.94809568e-01] [6.49890662e-01 2.97483144e-01 6.94809568e-01] [2.02516856e-01 1.49890662e-01 1.94809568e-01] [7.97483144e-01 8.50109338e-01 1.94809568e-01] [1.63173385e-01 2.68796911e-01 7.20119254e-01] [8.36826615e-01 7.31203089e-01 7.20119254e-01] [2.31203089e-01 6.63173385e-01 2.20119254e-01] [7.68796911e-01 3.36826615e-01 2.20119254e-01] [3.36826615e-01 7.68796911e-01 7.79880746e-01] [6.63173385e-01 2.31203089e-01 7.79880746e-01] [2.68796911e-01 1.63173385e-01 2.79880746e-01] [7.31203089e-01 8.36826615e-01 2.79880746e-01] [3.36826615e-01 2.31203089e-01 7.79880746e-01] [6.63173385e-01 7.68796911e-01 7.79880746e-01] [2.68796911e-01 8.36826615e-01 2.79880746e-01] [7.31203089e-01 1.63173385e-01 2.79880746e-01] [1.63173385e-01 7.31203089e-01 7.20119254e-01] [8.36826615e-01 2.68796911e-01 7.20119254e-01] [2.31203089e-01 3.36826615e-01 2.20119254e-01] [7.68796911e-01 6.63173385e-01 2.20119254e-01]] cellpar = Cell([[11.315945702728706, 1.7405620042560722e-36, 9.546964935284892e-39], [-8.661004306327747e-36, 11.315945702728698, 9.973707844471829e-17], [2.745410940158033e-36, 2.445093350710733e-16, 24.853698571709675]]) forces = [[ 6.49724208e-66 5.78651566e-46 5.88183335e-29] [ 6.49724208e-66 5.78651566e-46 5.88183335e-29] [ 4.46335359e-30 8.10237589e-11 1.72294821e-10] [ 2.23167679e-30 -8.10237589e-11 1.72294821e-10] [-8.10237589e-11 1.69502708e-27 1.72294821e-10] [ 8.10237589e-11 1.69502708e-27 1.72294821e-10] [-8.10461868e-47 8.10237589e-11 -1.72294821e-10] [ 4.46335359e-30 -8.10237589e-11 -1.72294821e-10] [ 8.10237589e-11 -1.69725876e-27 -1.72294821e-10] [-8.10237589e-11 -1.70618546e-27 -1.72294821e-10] [-2.78959599e-30 -6.20661366e-10 2.86290149e-09] [ 4.46335359e-30 6.20661366e-10 2.86290149e-09] [ 6.20661366e-10 2.81561424e-26 2.86290149e-09] [-6.20661366e-10 2.81650692e-26 2.86290149e-09] [ 1.58797791e-46 -6.20661366e-10 -2.86290149e-09] [-7.91286436e-46 6.20661366e-10 -2.86290149e-09] [-6.20661366e-10 -2.81650692e-26 -2.86290149e-09] [ 6.20661366e-10 -2.81650692e-26 -2.86290149e-09] [ 5.40251414e-46 -6.45775100e-10 4.16318507e-10] [-4.48275938e-46 6.45775100e-10 4.16318507e-10] [ 6.45775100e-10 4.09571883e-27 4.16318507e-10] [-6.45775100e-10 4.06001200e-27 4.16318507e-10] [ 4.48275938e-46 -6.45775100e-10 -4.16318507e-10] [-5.40251414e-46 6.45775100e-10 -4.16318507e-10] [-6.45775100e-10 -4.09571883e-27 -4.16318507e-10] [ 6.45775100e-10 -4.13142566e-27 -4.16318507e-10] [-1.09044108e-45 2.44465840e-09 7.06710584e-09] [ 2.65174670e-45 -2.44465840e-09 7.06710584e-09] [-2.44465840e-09 6.95258030e-26 7.06710584e-09] [ 2.44465840e-09 6.95258030e-26 7.06710584e-09] [-2.65174670e-45 2.44465840e-09 -7.06710584e-09] [ 8.92670717e-30 -2.44465840e-09 -7.06710584e-09] [ 2.44465840e-09 -6.95258030e-26 -7.06710584e-09] [-2.44465840e-09 -6.95258030e-26 -7.06710584e-09] [-1.78534143e-29 3.13524447e-10 -1.16771879e-09] [ 1.10975930e-46 -3.13524447e-10 -1.16771879e-09] [-3.13524447e-10 -1.15058073e-26 -1.16771879e-09] [ 3.13524447e-10 -1.15236607e-26 -1.16771879e-09] [-1.10975930e-46 3.13524447e-10 1.16771879e-09] [ 3.68955073e-46 -3.13524447e-10 1.16771879e-09] [ 3.13524447e-10 1.15058073e-26 1.16771879e-09] [-3.13524447e-10 1.14879539e-26 1.16771879e-09] [-1.38882603e-09 -2.09110108e-11 -1.62061380e-10] [ 1.38882603e-09 2.09110108e-11 -1.62061380e-10] [ 2.09110108e-11 -1.38882603e-09 -1.62061380e-10] [-2.09110108e-11 1.38882603e-09 -1.62061380e-10] [ 1.38882603e-09 -2.09110108e-11 1.62061380e-10] [-1.38882603e-09 2.09110108e-11 1.62061380e-10] [-2.09110108e-11 -1.38882603e-09 1.62061380e-10] [ 2.09110108e-11 1.38882603e-09 1.62061380e-10] [ 1.38882603e-09 2.09110108e-11 1.62061380e-10] [-1.38882603e-09 -2.09110108e-11 1.62061380e-10] [-2.09110108e-11 1.38882603e-09 1.62061380e-10] [ 2.09110108e-11 -1.38882603e-09 1.62061380e-10] [-1.38882603e-09 2.09110108e-11 -1.62061380e-10] [ 1.38882603e-09 -2.09110108e-11 -1.62061380e-10] [ 2.09110108e-11 1.38882603e-09 -1.62061380e-10] [-2.09110108e-11 -1.38882603e-09 -1.62061380e-10] [ 5.28679846e-09 -2.16762885e-10 -2.66185458e-09] [-5.28679846e-09 2.16762885e-10 -2.66185458e-09] [ 2.16762885e-10 5.28679846e-09 -2.66185458e-09] [-2.16762885e-10 -5.28679846e-09 -2.66185458e-09] [-5.28679846e-09 -2.16762885e-10 2.66185458e-09] [ 5.28679846e-09 2.16762885e-10 2.66185458e-09] [-2.16762885e-10 5.28679846e-09 2.66185458e-09] [ 2.16762885e-10 -5.28679846e-09 2.66185458e-09] [-5.28679846e-09 2.16762885e-10 2.66185458e-09] [ 5.28679846e-09 -2.16762885e-10 2.66185458e-09] [-2.16762885e-10 -5.28679846e-09 2.66185458e-09] [ 2.16762885e-10 5.28679846e-09 2.66185458e-09] [ 5.28679846e-09 2.16762885e-10 -2.66185458e-09] [-5.28679846e-09 -2.16762885e-10 -2.66185458e-09] [ 2.16762885e-10 -5.28679846e-09 -2.66185458e-09] [-2.16762885e-10 5.28679846e-09 -2.66185458e-09] [-2.57154739e-09 -7.73313804e-10 2.55176618e-09] [ 2.57154739e-09 7.73313804e-10 2.55176618e-09] [ 7.73313804e-10 -2.57154739e-09 2.55176618e-09] [-7.73313804e-10 2.57154739e-09 2.55176618e-09] [ 2.57154739e-09 -7.73313804e-10 -2.55176618e-09] [-2.57154739e-09 7.73313804e-10 -2.55176618e-09] [-7.73313804e-10 -2.57154739e-09 -2.55176618e-09] [ 7.73313804e-10 2.57154739e-09 -2.55176618e-09] [ 2.57154739e-09 7.73313804e-10 -2.55176618e-09] [-2.57154739e-09 -7.73313804e-10 -2.55176618e-09] [-7.73313804e-10 2.57154739e-09 -2.55176618e-09] [ 7.73313804e-10 -2.57154739e-09 -2.55176618e-09] [-2.57154739e-09 7.73313804e-10 2.55176618e-09] [ 2.57154739e-09 -7.73313804e-10 2.55176618e-09] [ 7.73313804e-10 2.57154739e-09 2.55176618e-09] [-7.73313804e-10 -2.57154739e-09 2.55176618e-09] [ 2.77363518e-09 -1.06473258e-09 2.26506869e-09] [-2.77363518e-09 1.06473258e-09 2.26506869e-09] [ 1.06473258e-09 2.77363518e-09 2.26506869e-09] [-1.06473258e-09 -2.77363518e-09 2.26506869e-09] [-2.77363518e-09 -1.06473258e-09 -2.26506869e-09] [ 2.77363518e-09 1.06473258e-09 -2.26506869e-09] [-1.06473258e-09 2.77363518e-09 -2.26506869e-09] [ 1.06473258e-09 -2.77363518e-09 -2.26506869e-09] [-2.77363518e-09 1.06473258e-09 -2.26506869e-09] [ 2.77363518e-09 -1.06473258e-09 -2.26506869e-09] [-1.06473258e-09 -2.77363518e-09 -2.26506869e-09] [ 1.06473258e-09 2.77363518e-09 -2.26506869e-09] [ 2.77363518e-09 1.06473258e-09 2.26506869e-09] [-2.77363518e-09 -1.06473258e-09 2.26506869e-09] [ 1.06473258e-09 -2.77363518e-09 2.26506869e-09] [-1.06473258e-09 2.77363518e-09 2.26506869e-09]] stress = [-4.48299454e-11 -4.48299454e-11 6.41770161e-12 9.52063959e-27 8.37180904e-48 8.90032062e-64] energy per atom = -2.916008403662294 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0