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_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'] 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 -171.861176 13.7997 BFGS: 1 17:24:33 -189.459122 13.0296 BFGS: 2 17:24:33 -200.590978 11.8656 BFGS: 3 17:24:33 -210.834667 10.9506 BFGS: 4 17:24:33 -220.557515 10.3112 BFGS: 5 17:24:33 -230.155902 9.7567 BFGS: 6 17:24:33 -239.555204 9.4429 BFGS: 7 17:24:34 -248.565992 9.0135 BFGS: 8 17:24:34 -257.202806 8.7637 BFGS: 9 17:24:34 -265.301504 7.8627 BFGS: 10 17:24:34 -272.879101 5.8392 BFGS: 11 17:24:34 -279.537120 3.0563 BFGS: 12 17:24:35 -284.182933 2.1295 BFGS: 13 17:24:35 -287.689761 1.8090 BFGS: 14 17:24:36 -289.054021 1.6992 BFGS: 15 17:24:36 -289.672731 1.5330 BFGS: 16 17:24:37 -290.528813 1.3301 BFGS: 17 17:24:37 -291.010501 1.4116 BFGS: 18 17:24:37 -291.352467 1.4331 BFGS: 19 17:24:38 -291.760737 1.3640 BFGS: 20 17:24:38 -292.318994 1.1951 BFGS: 21 17:24:38 -292.673200 1.1049 BFGS: 22 17:24:38 -292.939271 1.0170 BFGS: 23 17:24:39 -293.164376 1.0270 BFGS: 24 17:24:39 -293.378469 0.9913 BFGS: 25 17:24:40 -293.583192 0.9183 BFGS: 26 17:24:40 -293.769857 0.7761 BFGS: 27 17:24:41 -293.934152 0.6712 BFGS: 28 17:24:41 -294.072870 0.5830 BFGS: 29 17:24:42 -294.185760 0.4675 BFGS: 30 17:24:42 -294.268089 0.4294 BFGS: 31 17:24:42 -294.327723 0.4130 BFGS: 32 17:24:42 -294.380005 0.4162 BFGS: 33 17:24:43 -294.454176 0.4728 BFGS: 34 17:24:43 -294.539333 0.5421 BFGS: 35 17:24:43 -294.627508 0.5880 BFGS: 36 17:24:43 -294.718204 0.6182 BFGS: 37 17:24:43 -294.810477 0.6362 BFGS: 38 17:24:44 -294.904019 0.6461 BFGS: 39 17:24:44 -294.998396 0.6502 BFGS: 40 17:24:44 -295.093293 0.6517 BFGS: 41 17:24:44 -295.188404 0.6516 BFGS: 42 17:24:44 -295.283449 0.6481 BFGS: 43 17:24:44 -295.378204 0.6426 BFGS: 44 17:24:44 -295.472448 0.6351 BFGS: 45 17:24:44 -295.566022 0.6263 BFGS: 46 17:24:45 -295.658758 0.6161 BFGS: 47 17:24:45 -295.750549 0.6052 BFGS: 48 17:24:45 -295.841266 0.5932 BFGS: 49 17:24:45 -295.930836 0.5808 BFGS: 50 17:24:45 -296.019158 0.5675 BFGS: 51 17:24:45 -296.106180 0.5539 BFGS: 52 17:24:45 -296.191820 0.5397 BFGS: 53 17:24:45 -296.276036 0.5291 BFGS: 54 17:24:46 -296.358758 0.5187 BFGS: 55 17:24:46 -296.439955 0.5081 BFGS: 56 17:24:46 -296.519561 0.4970 BFGS: 57 17:24:46 -296.597556 0.4857 BFGS: 58 17:24:46 -296.673875 0.4741 BFGS: 59 17:24:46 -296.748511 0.4636 BFGS: 60 17:24:47 -296.821306 0.4595 BFGS: 61 17:24:47 -296.891686 0.4585 BFGS: 62 17:24:47 -296.958424 0.4568 BFGS: 63 17:24:47 -297.022598 0.4536 BFGS: 64 17:24:47 -297.084277 0.4495 BFGS: 65 17:24:47 -297.144269 0.4451 BFGS: 66 17:24:48 -297.201989 0.4401 BFGS: 67 17:24:48 -297.258496 0.4353 BFGS: 68 17:24:48 -297.312588 0.4387 BFGS: 69 17:24:48 -297.366066 0.4474 BFGS: 70 17:24:48 -297.416700 0.4583 BFGS: 71 17:24:49 -297.467567 0.4660 BFGS: 72 17:24:49 -297.515054 0.4777 BFGS: 73 17:24:49 -297.563429 0.4845 BFGS: 74 17:24:49 -297.608609 0.4959 BFGS: 75 17:24:50 -297.654530 0.5027 BFGS: 76 17:24:50 -297.698254 0.5127 BFGS: 77 17:24:50 -297.742348 0.5195 BFGS: 78 17:24:50 -297.785163 0.5280 BFGS: 79 17:24:51 -297.828242 0.5342 BFGS: 80 17:24:51 -297.870688 0.5411 BFGS: 81 17:24:51 -297.913510 0.5461 BFGS: 82 17:24:51 -297.956183 0.5511 BFGS: 83 17:24:51 -297.999449 0.5544 BFGS: 84 17:24:52 -298.042961 0.5573 BFGS: 85 17:24:52 -298.087265 0.5584 BFGS: 86 17:24:52 -298.131822 0.5586 BFGS: 87 17:24:52 -298.177083 0.5568 BFGS: 88 17:24:52 -298.222832 0.5538 BFGS: 89 17:24:52 -298.269467 0.5485 BFGS: 90 17:24:52 -298.316743 0.5416 BFGS: 91 17:24:52 -298.365048 0.5320 BFGS: 92 17:24:53 -298.414088 0.5202 BFGS: 93 17:24:53 -298.464323 0.5051 BFGS: 94 17:24:53 -298.515395 0.4872 BFGS: 95 17:24:53 -298.568048 0.4646 BFGS: 96 17:24:54 -298.621897 0.4380 BFGS: 97 17:24:54 -298.665373 0.7125 BFGS: 98 17:24:54 -298.731444 0.5995 BFGS: 99 17:24:54 -298.803064 0.3545 BFGS: 100 17:24:55 -298.876585 0.4070 BFGS: 101 17:24:55 -298.939208 0.5656 BFGS: 102 17:24:55 -299.013829 0.6072 BFGS: 103 17:24:55 -299.104591 0.4336 BFGS: 104 17:24:55 -299.202357 0.5265 BFGS: 105 17:24:56 -299.314556 0.7516 BFGS: 106 17:24:56 -299.393944 0.5136 BFGS: 107 17:24:56 -299.442216 0.4740 BFGS: 108 17:24:56 -299.480473 0.4769 BFGS: 109 17:24:56 -299.514694 0.4652 BFGS: 110 17:24:57 -299.547046 0.4529 BFGS: 111 17:24:57 -299.578208 0.4404 BFGS: 112 17:24:57 -299.608632 0.4284 BFGS: 113 17:24:57 -299.638595 0.4172 BFGS: 114 17:24:57 -299.668307 0.4069 BFGS: 115 17:24:57 -299.697915 0.3975 BFGS: 116 17:24:58 -299.727533 0.3893 BFGS: 117 17:24:58 -299.756763 0.4529 BFGS: 118 17:24:58 -299.788642 0.3735 BFGS: 119 17:24:58 -299.817212 0.4319 BFGS: 120 17:24:58 -299.847080 0.4159 BFGS: 121 17:24:58 -299.876908 0.4207 BFGS: 122 17:24:59 -299.907301 0.4184 BFGS: 123 17:24:59 -299.938289 0.4166 BFGS: 124 17:24:59 -299.969830 0.4125 BFGS: 125 17:24:59 -300.002016 0.4087 BFGS: 126 17:24:59 -300.034744 0.4222 BFGS: 127 17:24:59 -300.068077 0.4354 BFGS: 128 17:25:00 -300.101882 0.4479 BFGS: 129 17:25:00 -300.136222 0.4599 BFGS: 130 17:25:00 -300.170928 0.4712 BFGS: 131 17:25:00 -300.206109 0.4820 BFGS: 132 17:25:00 -300.241522 0.4919 BFGS: 133 17:25:01 -300.277409 0.5013 BFGS: 134 17:25:01 -300.313335 0.5097 BFGS: 135 17:25:01 -300.349886 0.5178 BFGS: 136 17:25:01 -300.386066 0.5245 BFGS: 137 17:25:01 -300.423357 0.5314 BFGS: 138 17:25:02 -300.459382 0.5363 BFGS: 139 17:25:02 -300.497114 0.5417 BFGS: 140 17:25:02 -300.533455 0.5453 BFGS: 141 17:25:02 -300.571170 0.5487 BFGS: 142 17:25:02 -300.608469 0.5508 BFGS: 143 17:25:03 -300.646653 0.5523 BFGS: 144 17:25:03 -300.684916 0.5525 BFGS: 145 17:25:03 -300.723894 0.5518 BFGS: 146 17:25:03 -300.763151 0.5498 BFGS: 147 17:25:03 -300.803106 0.5466 BFGS: 148 17:25:04 -300.843440 0.5418 BFGS: 149 17:25:04 -300.884528 0.5355 BFGS: 150 17:25:04 -300.926045 0.5270 BFGS: 151 17:25:04 -300.968458 0.5162 BFGS: 152 17:25:04 -301.011309 0.5023 BFGS: 153 17:25:05 -301.051907 0.4860 BFGS: 154 17:25:05 -301.086480 0.4684 BFGS: 155 17:25:05 -301.116583 0.4510 BFGS: 156 17:25:05 -301.143616 0.4322 BFGS: 157 17:25:05 -301.168454 0.4148 BFGS: 158 17:25:06 -301.191896 0.3957 BFGS: 159 17:25:06 -301.214479 0.3786 BFGS: 160 17:25:06 -301.236666 0.3603 BFGS: 161 17:25:06 -301.258843 0.3437 BFGS: 162 17:25:06 -301.281257 0.3266 BFGS: 163 17:25:06 -301.304117 0.3109 BFGS: 164 17:25:06 -301.327541 0.2952 BFGS: 165 17:25:06 -301.351611 0.2876 BFGS: 166 17:25:07 -301.376406 0.2866 BFGS: 167 17:25:07 -301.401928 0.2858 BFGS: 168 17:25:07 -301.428255 0.2831 BFGS: 169 17:25:07 -301.455349 0.2799 BFGS: 170 17:25:07 -301.483319 0.2753 BFGS: 171 17:25:08 -301.512123 0.2724 BFGS: 172 17:25:08 -301.541937 0.2717 BFGS: 173 17:25:08 -301.572764 0.2729 BFGS: 174 17:25:08 -301.604907 0.2706 BFGS: 175 17:25:08 -301.638486 0.2705 BFGS: 176 17:25:08 -301.674021 0.2678 BFGS: 177 17:25:09 -301.711849 0.2660 BFGS: 178 17:25:09 -301.752865 0.2700 BFGS: 179 17:25:09 -301.793582 0.2880 BFGS: 180 17:25:09 -301.829277 0.3120 BFGS: 181 17:25:09 -301.862019 0.3292 BFGS: 182 17:25:10 -301.893091 0.3411 BFGS: 183 17:25:10 -301.923107 0.3491 BFGS: 184 17:25:10 -301.952499 0.3540 BFGS: 185 17:25:10 -301.981469 0.3566 BFGS: 186 17:25:10 -302.010185 0.3575 BFGS: 187 17:25:10 -302.038722 0.3594 BFGS: 188 17:25:11 -302.067156 0.3629 BFGS: 189 17:25:11 -302.095515 0.3655 BFGS: 190 17:25:11 -302.123836 0.3675 BFGS: 191 17:25:11 -302.152128 0.3690 BFGS: 192 17:25:11 -302.180408 0.3699 BFGS: 193 17:25:11 -302.208675 0.3704 BFGS: 194 17:25:11 -302.236936 0.3704 BFGS: 195 17:25:11 -302.265185 0.3701 BFGS: 196 17:25:12 -302.293421 0.3695 BFGS: 197 17:25:12 -302.321636 0.3685 BFGS: 198 17:25:12 -302.349825 0.3673 BFGS: 199 17:25:12 -302.377975 0.3658 BFGS: 200 17:25:12 -302.406080 0.3641 BFGS: 201 17:25:12 -302.434124 0.3622 BFGS: 202 17:25:12 -302.462100 0.3619 BFGS: 203 17:25:12 -302.489991 0.3627 BFGS: 204 17:25:12 -302.517787 0.3630 BFGS: 205 17:25:12 -302.545471 0.3629 BFGS: 206 17:25:12 -302.573032 0.3623 BFGS: 207 17:25:13 -302.600454 0.3613 BFGS: 208 17:25:13 -302.627723 0.3600 BFGS: 209 17:25:13 -302.654824 0.3582 BFGS: 210 17:25:13 -302.681744 0.3561 BFGS: 211 17:25:13 -302.708466 0.3537 BFGS: 212 17:25:13 -302.734979 0.3510 BFGS: 213 17:25:13 -302.761264 0.3479 BFGS: 214 17:25:13 -302.787314 0.3446 BFGS: 215 17:25:13 -302.813107 0.3410 BFGS: 216 17:25:13 -302.838638 0.3372 BFGS: 217 17:25:13 -302.863886 0.3331 BFGS: 218 17:25:14 -302.888847 0.3288 BFGS: 219 17:25:14 -302.913498 0.3242 BFGS: 220 17:25:14 -302.937840 0.3195 BFGS: 221 17:25:14 -302.961846 0.3145 BFGS: 222 17:25:14 -302.985524 0.3094 BFGS: 223 17:25:14 -303.008838 0.3041 BFGS: 224 17:25:14 -303.031812 0.2987 BFGS: 225 17:25:15 -303.054391 0.2930 BFGS: 226 17:25:15 -303.076626 0.2873 BFGS: 227 17:25:15 -303.098424 0.2812 BFGS: 228 17:25:16 -303.119895 0.2754 BFGS: 229 17:25:16 -303.140865 0.2690 BFGS: 230 17:25:16 -303.161560 0.2631 BFGS: 231 17:25:16 -303.181638 0.2561 BFGS: 232 17:25:16 -303.201574 0.2505 BFGS: 233 17:25:17 -303.220676 0.2427 BFGS: 234 17:25:17 -303.239876 0.2377 BFGS: 235 17:25:17 -303.257968 0.2293 BFGS: 236 17:25:17 -303.276308 0.2279 BFGS: 237 17:25:17 -303.293562 0.2206 BFGS: 238 17:25:17 -303.310849 0.2181 BFGS: 239 17:25:17 -303.327330 0.2119 BFGS: 240 17:25:17 -303.343586 0.2084 BFGS: 241 17:25:18 -303.359227 0.2030 BFGS: 242 17:25:18 -303.374504 0.1991 BFGS: 243 17:25:18 -303.389256 0.1940 BFGS: 244 17:25:18 -303.403579 0.1898 BFGS: 245 17:25:18 -303.417423 0.1851 BFGS: 246 17:25:19 -303.430802 0.1807 BFGS: 247 17:25:19 -303.443739 0.1764 BFGS: 248 17:25:19 -303.456179 0.1715 BFGS: 249 17:25:19 -303.468219 0.1681 BFGS: 250 17:25:19 -303.479734 0.1625 BFGS: 251 17:25:19 -303.490885 0.1600 BFGS: 252 17:25:20 -303.501516 0.1540 BFGS: 253 17:25:20 -303.511788 0.1517 BFGS: 254 17:25:20 -303.521589 0.1460 BFGS: 255 17:25:20 -303.531021 0.1437 BFGS: 256 17:25:21 -303.540043 0.1383 BFGS: 257 17:25:21 -303.548696 0.1365 BFGS: 258 17:25:21 -303.557000 0.1306 BFGS: 259 17:25:21 -303.564944 0.1304 BFGS: 260 17:25:21 -303.572614 0.1227 BFGS: 261 17:25:22 -303.579930 0.1261 BFGS: 262 17:25:22 -303.587081 0.1140 BFGS: 263 17:25:22 -303.593855 0.1240 BFGS: 264 17:25:22 -303.600603 0.1071 BFGS: 265 17:25:22 -303.606991 0.1190 BFGS: 266 17:25:22 -303.613419 0.1072 BFGS: 267 17:25:22 -303.619645 0.1129 BFGS: 268 17:25:23 -303.625925 0.1083 BFGS: 269 17:25:23 -303.632171 0.1106 BFGS: 270 17:25:23 -303.638520 0.1094 BFGS: 271 17:25:23 -303.644960 0.1111 BFGS: 272 17:25:23 -303.651578 0.1156 BFGS: 273 17:25:23 -303.658373 0.1238 BFGS: 274 17:25:23 -303.665110 0.1343 BFGS: 275 17:25:24 -303.671967 0.1464 BFGS: 276 17:25:24 -303.678902 0.1609 BFGS: 277 17:25:24 -303.686113 0.1762 BFGS: 278 17:25:24 -303.693330 0.1964 BFGS: 279 17:25:24 -303.700212 0.2229 BFGS: 280 17:25:24 -303.708394 0.2423 BFGS: 281 17:25:25 -303.716129 0.2740 BFGS: 282 17:25:25 -303.724266 0.3047 BFGS: 283 17:25:25 -303.734182 0.3285 BFGS: 284 17:25:25 -303.745270 0.3497 BFGS: 285 17:25:25 -303.755577 0.3837 BFGS: 286 17:25:25 -303.766796 0.4209 BFGS: 287 17:25:26 -303.778445 0.4581 BFGS: 288 17:25:26 -303.785523 0.4934 BFGS: 289 17:25:26 -303.802331 0.5413 BFGS: 290 17:25:26 -303.819242 0.5937 BFGS: 291 17:25:26 -303.836680 0.6485 BFGS: 292 17:25:26 -303.854978 0.7056 BFGS: 293 17:25:26 -303.874452 0.7642 BFGS: 294 17:25:26 -303.895399 0.8255 BFGS: 295 17:25:26 -303.918105 0.8873 BFGS: 296 17:25:27 -303.942816 0.9531 BFGS: 297 17:25:27 -303.969758 1.0161 BFGS: 298 17:25:27 -303.999014 1.0878 BFGS: 299 17:25:27 -304.030322 1.1350 BFGS: 300 17:25:27 -304.061914 1.1901 BFGS: 301 17:25:27 -304.092021 1.2472 BFGS: 302 17:25:27 -304.127334 1.3018 BFGS: 303 17:25:27 -304.162722 1.3413 BFGS: 304 17:25:27 -304.199050 1.3761 BFGS: 305 17:25:27 -304.230268 1.4039 BFGS: 306 17:25:27 -304.275969 1.3860 BFGS: 307 17:25:27 -304.336655 1.3963 BFGS: 308 17:25:27 -304.397403 1.3911 BFGS: 309 17:25:28 -304.465425 1.3637 BFGS: 310 17:25:28 -304.532100 1.3075 BFGS: 311 17:25:28 -304.604107 1.2244 BFGS: 312 17:25:28 -304.672738 1.1860 BFGS: 313 17:25:28 -304.751138 1.2898 BFGS: 314 17:25:28 -304.829778 1.3518 BFGS: 315 17:25:28 -304.920912 1.3873 BFGS: 316 17:25:28 -305.015438 1.3888 BFGS: 317 17:25:28 -305.122957 1.3660 BFGS: 318 17:25:28 -305.226871 1.3134 BFGS: 319 17:25:28 -305.331277 1.2562 BFGS: 320 17:25:28 -305.436772 1.2017 BFGS: 321 17:25:28 -305.541361 1.1501 BFGS: 322 17:25:28 -305.648464 1.0964 BFGS: 323 17:25:28 -305.759440 1.0327 BFGS: 324 17:25:29 -305.871267 0.9699 BFGS: 325 17:25:29 -305.987397 0.9037 BFGS: 326 17:25:29 -306.102663 0.8426 BFGS: 327 17:25:29 -306.223828 0.7784 BFGS: 328 17:25:29 -306.344943 0.7208 BFGS: 329 17:25:29 -306.473781 0.6599 BFGS: 330 17:25:29 -306.418473 1.1149 BFGS: 331 17:25:29 -306.569590 0.7957 BFGS: 332 17:25:29 -306.678873 0.9023 BFGS: 333 17:25:29 -306.726984 0.9988 BFGS: 334 17:25:29 -306.792226 0.8552 BFGS: 335 17:25:29 -306.843406 0.7299 BFGS: 336 17:25:29 -306.890655 0.9568 BFGS: 337 17:25:30 -306.955611 0.9488 BFGS: 338 17:25:30 -307.006819 0.7933 BFGS: 339 17:25:30 -307.055235 0.5910 BFGS: 340 17:25:30 -307.092683 0.3847 BFGS: 341 17:25:30 -307.121516 0.3703 BFGS: 342 17:25:30 -307.152876 0.4105 BFGS: 343 17:25:30 -307.118576 2.1615 BFGS: 344 17:25:30 -307.201431 0.6443 BFGS: 345 17:25:30 -307.223057 0.5556 BFGS: 346 17:25:30 -307.243130 0.6992 BFGS: 347 17:25:30 -307.255327 0.7284 BFGS: 348 17:25:31 -307.263184 0.6721 BFGS: 349 17:25:31 -307.270246 0.6120 BFGS: 350 17:25:31 -307.274147 0.5286 BFGS: 351 17:25:31 -307.277377 0.5191 BFGS: 352 17:25:31 -307.280681 0.4949 BFGS: 353 17:25:31 -307.285578 0.4726 BFGS: 354 17:25:31 -307.291117 0.5070 BFGS: 355 17:25:31 -307.297029 0.5094 BFGS: 356 17:25:31 -307.303858 0.5097 BFGS: 357 17:25:31 -307.310689 0.5382 BFGS: 358 17:25:31 -307.316663 0.5341 BFGS: 359 17:25:31 -307.323819 0.6644 BFGS: 360 17:25:31 -307.332204 0.6532 BFGS: 361 17:25:31 -307.342566 0.6223 BFGS: 362 17:25:32 -307.354635 0.5853 BFGS: 363 17:25:32 -307.367906 0.5448 BFGS: 364 17:25:32 -307.382169 0.5062 BFGS: 365 17:25:32 -307.396959 0.5078 BFGS: 366 17:25:32 -307.411979 0.5368 BFGS: 367 17:25:32 -307.423333 0.5572 BFGS: 368 17:25:32 -307.434889 0.5649 BFGS: 369 17:25:32 -307.446527 0.5674 BFGS: 370 17:25:32 -307.458381 0.5643 BFGS: 371 17:25:32 -307.470020 0.5586 BFGS: 372 17:25:32 -307.481509 0.5498 BFGS: 373 17:25:32 -307.492417 0.5407 BFGS: 374 17:25:32 -307.503041 0.5292 BFGS: 375 17:25:32 -307.512768 0.5203 BFGS: 376 17:25:32 -307.522549 0.5064 BFGS: 377 17:25:33 -307.530685 0.5027 BFGS: 378 17:25:33 -307.540590 0.4775 BFGS: 379 17:25:33 -307.546746 0.4855 BFGS: 380 17:25:33 -307.555127 0.4677 BFGS: 381 17:25:33 -307.561616 0.4670 BFGS: 382 17:25:33 -307.568844 0.4592 BFGS: 383 17:25:33 -307.575656 0.4552 BFGS: 384 17:25:33 -307.583219 0.4496 BFGS: 385 17:25:33 -307.591028 0.4445 BFGS: 386 17:25:33 -307.601036 0.4404 BFGS: 387 17:25:33 -307.612288 0.4297 BFGS: 388 17:25:33 -307.623876 0.5260 BFGS: 389 17:25:33 -307.633416 0.4135 BFGS: 390 17:25:33 -307.643461 0.4030 BFGS: 391 17:25:34 -307.655515 0.4051 BFGS: 392 17:25:34 -307.665234 0.3887 BFGS: 393 17:25:34 -307.675555 0.3955 BFGS: 394 17:25:34 -307.682776 0.3880 BFGS: 395 17:25:34 -307.687641 0.6175 BFGS: 396 17:25:34 -307.690225 0.4819 BFGS: 397 17:25:34 -307.693407 0.3892 BFGS: 398 17:25:34 -307.698651 0.4002 BFGS: 399 17:25:34 -307.699817 0.9570 BFGS: 400 17:25:34 -307.707697 0.5410 BFGS: 401 17:25:34 -307.710840 0.5330 BFGS: 402 17:25:34 -307.715856 0.5166 BFGS: 403 17:25:34 -307.719950 0.5110 BFGS: 404 17:25:34 -307.723153 0.4751 BFGS: 405 17:25:34 -307.725501 0.4614 BFGS: 406 17:25:35 -307.726895 0.4440 BFGS: 407 17:25:35 -307.728215 0.4331 BFGS: 408 17:25:35 -307.729638 0.4335 BFGS: 409 17:25:35 -307.731791 0.4263 BFGS: 410 17:25:35 -307.733378 0.4311 BFGS: 411 17:25:35 -307.734039 0.4289 BFGS: 412 17:25:35 -307.734251 0.4324 BFGS: 413 17:25:35 -307.734377 0.4346 BFGS: 414 17:25:35 -307.734512 0.4387 BFGS: 415 17:25:35 -307.734719 0.4441 BFGS: 416 17:25:35 -307.735067 0.4505 BFGS: 417 17:25:35 -307.735531 0.4560 BFGS: 418 17:25:35 -307.735977 0.4562 BFGS: 419 17:25:35 -307.736295 0.4539 BFGS: 420 17:25:35 -307.736500 0.4522 BFGS: 421 17:25:35 -307.736666 0.4559 BFGS: 422 17:25:36 -307.736836 0.4639 BFGS: 423 17:25:36 -307.737017 0.4762 BFGS: 424 17:25:36 -307.737243 0.4892 BFGS: 425 17:25:36 -307.737591 0.5039 BFGS: 426 17:25:36 -307.738179 0.5168 BFGS: 427 17:25:36 -307.739026 0.5225 BFGS: 428 17:25:36 -307.739761 0.5114 BFGS: 429 17:25:36 -307.740083 0.4972 BFGS: 430 17:25:36 -307.740201 0.4899 BFGS: 431 17:25:36 -307.740236 0.4900 BFGS: 432 17:25:36 -307.740260 0.4920 BFGS: 433 17:25:36 -307.740270 0.4941 BFGS: 434 17:25:36 -307.740276 0.4971 BFGS: 435 17:25:36 -307.740277 0.4975 BFGS: 436 17:25:36 -307.740284 0.4997 BFGS: 437 17:25:36 -307.740296 0.5020 BFGS: 438 17:25:36 -307.740324 0.5055 BFGS: 439 17:25:37 -307.740399 0.5109 BFGS: 440 17:25:37 -307.740592 0.5198 BFGS: 441 17:25:37 -307.741099 0.5338 BFGS: 442 17:25:37 -307.736253 1.0076 BFGS: 443 17:25:37 -307.741962 0.8179 BFGS: 444 17:25:37 -307.747039 0.5471 BFGS: 445 17:25:37 -307.752760 0.5556 BFGS: 446 17:25:37 -307.768079 0.5572 BFGS: 447 17:25:37 -307.785208 0.5497 BFGS: 448 17:25:37 -307.803684 0.5354 BFGS: 449 17:25:37 -307.823112 0.5185 BFGS: 450 17:25:37 -307.843023 0.5070 BFGS: 451 17:25:37 -307.862924 0.4916 BFGS: 452 17:25:37 -307.882387 0.4734 BFGS: 453 17:25:37 -307.901112 0.4533 BFGS: 454 17:25:37 -307.918918 0.4319 BFGS: 455 17:25:38 -307.935715 0.4095 BFGS: 456 17:25:38 -307.951477 0.3864 BFGS: 457 17:25:38 -307.966243 0.3628 BFGS: 458 17:25:38 -307.980131 0.3391 BFGS: 459 17:25:38 -307.993368 0.3155 BFGS: 460 17:25:38 -308.006341 0.2922 BFGS: 461 17:25:38 -308.019661 0.2701 BFGS: 462 17:25:38 -308.034223 0.2491 BFGS: 463 17:25:38 -308.051119 0.2338 BFGS: 464 17:25:38 -308.071665 0.2095 BFGS: 465 17:25:38 -308.089880 0.2353 BFGS: 466 17:25:38 -308.116400 0.2393 BFGS: 467 17:25:38 -308.145045 0.2501 BFGS: 468 17:25:38 -308.203169 0.2239 BFGS: 469 17:25:39 -308.230125 0.2070 BFGS: 470 17:25:39 -308.311763 0.2647 BFGS: 471 17:25:39 -308.359070 0.2903 BFGS: 472 17:25:39 -308.407321 0.3246 BFGS: 473 17:25:39 -308.459363 0.3758 BFGS: 474 17:25:39 -308.494391 0.3986 BFGS: 475 17:25:39 -308.519564 0.3715 BFGS: 476 17:25:39 -308.539992 0.3821 BFGS: 477 17:25:39 -308.556251 0.3929 BFGS: 478 17:25:39 -308.574649 0.3955 BFGS: 479 17:25:39 -308.591875 0.3951 BFGS: 480 17:25:39 -308.608432 0.3886 BFGS: 481 17:25:39 -308.624464 0.3785 BFGS: 482 17:25:40 -308.639986 0.3636 BFGS: 483 17:25:40 -308.655121 0.3441 BFGS: 484 17:25:40 -308.670023 0.3194 BFGS: 485 17:25:40 -308.684896 0.2890 BFGS: 486 17:25:40 -308.693246 0.2524 BFGS: 487 17:25:40 -308.705364 0.4533 BFGS: 488 17:25:40 -308.719533 0.2609 BFGS: 489 17:25:40 -308.726873 0.5953 BFGS: 490 17:25:40 -308.737340 0.3487 BFGS: 491 17:25:40 -308.751041 0.2720 BFGS: 492 17:25:40 -308.763141 0.2460 BFGS: 493 17:25:41 -308.779972 0.3152 BFGS: 494 17:25:41 -308.806992 0.3726 BFGS: 495 17:25:41 -308.830251 0.3968 BFGS: 496 17:25:41 -308.854536 0.3843 BFGS: 497 17:25:41 -308.874233 0.3895 BFGS: 498 17:25:41 -308.892857 0.3687 BFGS: 499 17:25:41 -308.909093 0.3587 BFGS: 500 17:25:41 -308.923358 0.3332 BFGS: 501 17:25:41 -308.935296 0.3210 BFGS: 502 17:25:41 -308.946168 0.2950 BFGS: 503 17:25:41 -308.953779 0.2579 BFGS: 504 17:25:41 -308.961106 0.2594 BFGS: 505 17:25:42 -308.967324 0.1742 BFGS: 506 17:25:42 -308.973155 0.1711 BFGS: 507 17:25:42 -308.969428 0.5516 BFGS: 508 17:25:42 -308.980439 0.1756 BFGS: 509 17:25:42 -308.983494 0.1392 BFGS: 510 17:25:42 -308.986968 0.1036 BFGS: 511 17:25:42 -308.987667 0.1720 BFGS: 512 17:25:42 -308.989144 0.0829 BFGS: 513 17:25:42 -308.990041 0.0592 BFGS: 514 17:25:42 -308.990602 0.0553 BFGS: 515 17:25:42 -308.990827 0.0543 BFGS: 516 17:25:43 -308.990967 0.0532 BFGS: 517 17:25:43 -308.991154 0.0509 BFGS: 518 17:25:43 -308.991287 0.0493 BFGS: 519 17:25:43 -308.991472 0.0481 BFGS: 520 17:25:43 -308.991623 0.0485 BFGS: 521 17:25:43 -308.991710 0.0507 BFGS: 522 17:25:43 -308.991754 0.0529 BFGS: 523 17:25:43 -308.991781 0.0550 BFGS: 524 17:25:43 -308.991797 0.0566 BFGS: 525 17:25:43 -308.991808 0.0578 BFGS: 526 17:25:44 -308.991814 0.0584 BFGS: 527 17:25:44 -308.991817 0.0586 BFGS: 528 17:25:44 -308.991819 0.0586 BFGS: 529 17:25:44 -308.991819 0.0585 BFGS: 530 17:25:44 -308.991820 0.0585 BFGS: 531 17:25:44 -308.991820 0.0585 BFGS: 532 17:25:44 -308.991820 0.0585 BFGS: 533 17:25:44 -308.991820 0.0586 BFGS: 534 17:25:45 -308.991820 0.0586 BFGS: 535 17:25:45 -308.991820 0.0586 BFGS: 536 17:25:45 -308.991820 0.0586 BFGS: 537 17:25:45 -308.991820 0.0586 BFGS: 538 17:25:45 -308.991820 0.0587 BFGS: 539 17:25:45 -308.991821 0.0588 BFGS: 540 17:25:45 -308.991822 0.0589 BFGS: 541 17:25:45 -308.991826 0.0592 BFGS: 542 17:25:46 -308.991835 0.0596 BFGS: 543 17:25:46 -308.991859 0.0602 BFGS: 544 17:25:46 -308.991922 0.0612 BFGS: 545 17:25:46 -308.992087 0.0630 BFGS: 546 17:25:46 -308.992518 0.0658 BFGS: 547 17:25:46 -308.993644 0.0705 BFGS: 548 17:25:46 -308.996594 0.0804 BFGS: 549 17:25:46 -309.004294 0.1004 BFGS: 550 17:25:46 -309.019435 0.1314 BFGS: 551 17:25:46 -309.041471 0.1461 BFGS: 552 17:25:47 -309.056993 0.1314 BFGS: 553 17:25:47 -309.071578 0.0929 BFGS: 554 17:25:47 -309.081926 0.0581 BFGS: 555 17:25:47 -309.084452 0.0399 BFGS: 556 17:25:47 -309.084920 0.0360 BFGS: 557 17:25:47 -309.085757 0.0425 BFGS: 558 17:25:47 -309.087259 0.0401 BFGS: 559 17:25:47 -309.090881 0.0876 BFGS: 560 17:25:48 -308.988914 0.8577 BFGS: 561 17:25:48 -309.092652 0.0534 BFGS: 562 17:25:48 -309.093498 0.0470 BFGS: 563 17:25:48 -309.093113 0.0848 BFGS: 564 17:25:48 -309.094315 0.0315 BFGS: 565 17:25:48 -309.094368 0.0298 BFGS: 566 17:25:48 -309.094334 0.0612 BFGS: 567 17:25:48 -309.094444 0.0256 BFGS: 568 17:25:48 -309.094461 0.0116 BFGS: 569 17:25:48 -309.094467 0.0117 BFGS: 570 17:25:48 -309.094469 0.0114 BFGS: 571 17:25:49 -309.094469 0.0112 BFGS: 572 17:25:49 -309.094469 0.0111 BFGS: 573 17:25:49 -309.094470 0.0111 BFGS: 574 17:25:49 -309.094470 0.0111 BFGS: 575 17:25:49 -309.094470 0.0111 BFGS: 576 17:25:49 -309.094470 0.0112 BFGS: 577 17:25:49 -309.094470 0.0112 BFGS: 578 17:25:49 -309.094470 0.0112 BFGS: 579 17:25:49 -309.094470 0.0113 BFGS: 580 17:25:49 -309.094470 0.0113 BFGS: 581 17:25:50 -309.094470 0.0114 BFGS: 582 17:25:50 -309.094471 0.0116 BFGS: 583 17:25:50 -309.094472 0.0119 BFGS: 584 17:25:50 -309.094476 0.0124 BFGS: 585 17:25:50 -309.094486 0.0131 BFGS: 586 17:25:50 -309.094513 0.0142 BFGS: 587 17:25:50 -309.094581 0.0206 BFGS: 588 17:25:50 -309.094749 0.0310 BFGS: 589 17:25:50 -309.095122 0.0429 BFGS: 590 17:25:51 -309.095719 0.0477 BFGS: 591 17:25:51 -309.096238 0.0415 BFGS: 592 17:25:51 -309.096669 0.0270 BFGS: 593 17:25:51 -309.096858 0.0098 BFGS: 594 17:25:51 -309.096877 0.0053 BFGS: 595 17:25:51 -309.096881 0.0014 BFGS: 596 17:25:51 -309.096881 0.0004 BFGS: 597 17:25:51 -309.096881 0.0000 BFGS: 598 17:25:52 -309.096881 0.0000 BFGS: 599 17:25:52 -309.096881 0.0000 BFGS: 600 17:25:52 -309.096881 0.0000 BFGS: 601 17:25:52 -309.096881 0.0000 BFGS: 602 17:25:52 -309.096881 0.0000 BFGS: 603 17:25:52 -309.096881 0.0000 Minimization converged after 603 steps. Maximum force component: 6.377928650491697e-09 eV/Angstrom Maximum stress component: 1.9394589924225875e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 7.97807927e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.67170948e-01 9.50575551e-01] [7.12037862e-33 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 4.94244487e-02] [8.32829052e-01 0.00000000e+00 4.94244487e-02] [0.00000000e+00 1.70017751e-01 8.60452555e-01] [0.00000000e+00 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 3.44817318e-32 1.39547445e-01] [8.29982249e-01 8.50980549e-35 1.39547445e-01] [0.00000000e+00 4.00722069e-01 4.61601198e-01] [0.00000000e+00 5.99277931e-01 4.61601198e-01] [9.92779313e-02 5.00000000e-01 9.61601198e-01] [9.00722069e-01 5.00000000e-01 9.61601198e-01] [5.00000000e-01 9.00722069e-01 3.83988019e-02] [5.00000000e-01 9.92779313e-02 3.83988019e-02] [4.00722069e-01 3.22691824e-32 5.38398802e-01] [5.99277931e-01 5.36458138e-32 5.38398802e-01] [1.54931692e-32 2.69705007e-01 5.83108579e-01] [0.00000000e+00 7.30294993e-01 5.83108579e-01] [2.30294993e-01 5.00000000e-01 8.31085786e-02] [7.69705007e-01 5.00000000e-01 8.31085786e-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] [0.00000000e+00 2.83716697e-01 6.71812297e-01] [2.73063089e-32 7.16283303e-01 6.71812297e-01] [2.16283303e-01 5.00000000e-01 1.71812297e-01] [7.83716697e-01 5.00000000e-01 1.71812297e-01] [5.00000000e-01 7.83716697e-01 8.28187703e-01] [5.00000000e-01 2.16283303e-01 8.28187703e-01] [2.83716697e-01 0.00000000e+00 3.28187703e-01] [7.16283303e-01 2.81844758e-32 3.28187703e-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 4.19818507e-02] [6.91434982e-01 1.40121483e-01 4.19818507e-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 4.19818507e-02] [6.91434982e-01 8.59878517e-01 4.19818507e-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 4.41873842e-02] [7.48069273e-01 3.26418966e-01 4.41873842e-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 4.41873842e-02] [7.48069273e-01 6.73581034e-01 4.41873842e-02] [3.50109338e-01 2.97483145e-01 6.94809568e-01] [6.49890662e-01 7.02516855e-01 6.94809568e-01] [2.02516855e-01 8.50109338e-01 1.94809568e-01] [7.97483145e-01 1.49890662e-01 1.94809568e-01] [1.49890662e-01 7.97483145e-01 8.05190432e-01] [8.50109338e-01 2.02516855e-01 8.05190432e-01] [2.97483145e-01 3.50109338e-01 3.05190432e-01] [7.02516855e-01 6.49890662e-01 3.05190432e-01] [1.49890662e-01 2.02516855e-01 8.05190432e-01] [8.50109338e-01 7.97483145e-01 8.05190432e-01] [2.97483145e-01 6.49890662e-01 3.05190432e-01] [7.02516855e-01 3.50109338e-01 3.05190432e-01] [3.50109338e-01 7.02516855e-01 6.94809568e-01] [6.49890662e-01 2.97483145e-01 6.94809568e-01] [2.02516855e-01 1.49890662e-01 1.94809568e-01] [7.97483145e-01 8.50109338e-01 1.94809568e-01] [1.63173385e-01 2.68796910e-01 7.20119254e-01] [8.36826615e-01 7.31203090e-01 7.20119254e-01] [2.31203090e-01 6.63173385e-01 2.20119254e-01] [7.68796910e-01 3.36826615e-01 2.20119254e-01] [3.36826615e-01 7.68796910e-01 7.79880746e-01] [6.63173385e-01 2.31203090e-01 7.79880746e-01] [2.68796910e-01 1.63173385e-01 2.79880746e-01] [7.31203090e-01 8.36826615e-01 2.79880746e-01] [3.36826615e-01 2.31203090e-01 7.79880746e-01] [6.63173385e-01 7.68796910e-01 7.79880746e-01] [2.68796910e-01 8.36826615e-01 2.79880746e-01] [7.31203090e-01 1.63173385e-01 2.79880746e-01] [1.63173385e-01 7.31203090e-01 7.20119254e-01] [8.36826615e-01 2.68796910e-01 7.20119254e-01] [2.31203090e-01 3.36826615e-01 2.20119254e-01] [7.68796910e-01 6.63173385e-01 2.20119254e-01]] cellpar = Cell([[11.315945750836852, 2.055995160050676e-36, -1.2812254764802207e-37], [7.533296147058531e-38, 11.315945750836839, -4.526748533117587e-18], [2.7817043687487004e-53, -8.116787858165288e-18, 24.853698662451905]]) forces = [[ 2.19437783e-83 -6.40301662e-48 1.96061112e-29] [ 2.23167680e-30 4.05473551e-67 -2.52677172e-68] [ 4.24593988e-47 6.37792865e-09 -4.90519462e-09] [-4.24593988e-47 -6.37792865e-09 -4.90519462e-09] [-6.37792865e-09 1.59748832e-27 -4.90519462e-09] [ 6.37792865e-09 1.59748832e-27 -4.90519462e-09] [ 4.24593988e-47 6.37792865e-09 4.90519462e-09] [-1.11583840e-30 -6.37792865e-09 4.90519462e-09] [ 6.37792865e-09 -1.60641503e-27 4.90519462e-09] [-6.37792865e-09 -1.60641503e-27 4.90519462e-09] [ 4.46335360e-30 -1.08050260e-10 6.25109228e-09] [-8.92670721e-30 1.08050260e-10 6.25109228e-09] [ 1.08050260e-10 -2.05042526e-27 6.25109228e-09] [-1.08050260e-10 -2.07720539e-27 6.25109228e-09] [ 3.57068288e-29 -1.08050260e-10 -6.25109228e-09] [ 7.19316463e-49 1.08050260e-10 -6.25109228e-09] [-1.08050260e-10 2.06827868e-27 -6.25109228e-09] [ 1.08050260e-10 2.05935197e-27 -6.25109228e-09] [ 2.23167680e-30 3.03559006e-09 -3.22764065e-10] [ 2.23167680e-30 -3.03559006e-09 -3.22764065e-10] [-3.03559006e-09 1.05409158e-28 -3.22764065e-10] [ 3.03559006e-09 6.97023288e-29 -3.22764065e-10] [-1.78534144e-29 3.03559006e-09 3.22764065e-10] [-1.78534144e-29 -3.03559006e-09 3.22764065e-10] [ 3.03559006e-09 -1.23262572e-28 3.22764065e-10] [-3.03559006e-09 -1.05409158e-28 3.22764065e-10] [-2.67801216e-29 -3.84097781e-10 -5.38523724e-10] [ 2.55703093e-48 3.84097781e-10 -5.38523724e-10] [ 3.84097781e-10 1.75872528e-28 -5.38523724e-10] [-3.84097781e-10 1.75872528e-28 -5.38523724e-10] [ 1.78534144e-29 -3.84097781e-10 5.38523724e-10] [ 3.57068288e-29 3.84097781e-10 5.38523724e-10] [-3.84097781e-10 -1.93725943e-28 5.38523724e-10] [ 3.84097781e-10 -1.58019114e-28 5.38523724e-10] [-2.67801216e-29 4.63524486e-10 -5.08396030e-09] [-2.67801216e-29 -4.63524486e-10 -5.08396030e-09] [-4.63524486e-10 1.65810177e-27 -5.08396030e-09] [ 4.63524486e-10 1.67372351e-27 -5.08396030e-09] [ 3.08579353e-48 4.63524486e-10 5.08396030e-09] [ 1.78534144e-29 -4.63524486e-10 5.08396030e-09] [ 4.63524486e-10 -1.66479680e-27 5.08396030e-09] [-4.63524486e-10 -1.66033345e-27 5.08396030e-09] [ 7.26398209e-10 4.90637452e-09 9.26945202e-10] [-7.26398209e-10 -4.90637452e-09 9.26945202e-10] [-4.90637452e-09 7.26398209e-10 9.26945202e-10] [ 4.90637452e-09 -7.26398209e-10 9.26945202e-10] [-7.26398209e-10 4.90637452e-09 -9.26945202e-10] [ 7.26398209e-10 -4.90637452e-09 -9.26945202e-10] [ 4.90637452e-09 7.26398209e-10 -9.26945202e-10] [-4.90637452e-09 -7.26398209e-10 -9.26945202e-10] [-7.26398209e-10 -4.90637452e-09 -9.26945202e-10] [ 7.26398209e-10 4.90637452e-09 -9.26945202e-10] [ 4.90637452e-09 -7.26398209e-10 -9.26945202e-10] [-4.90637452e-09 7.26398209e-10 -9.26945202e-10] [ 7.26398209e-10 -4.90637452e-09 9.26945202e-10] [-7.26398209e-10 4.90637452e-09 9.26945202e-10] [-4.90637452e-09 -7.26398209e-10 9.26945202e-10] [ 4.90637452e-09 7.26398209e-10 9.26945202e-10] [-4.80429427e-09 1.57770447e-09 2.93854059e-10] [ 4.80429427e-09 -1.57770447e-09 2.93854059e-10] [-1.57770447e-09 -4.80429427e-09 2.93854059e-10] [ 1.57770447e-09 4.80429427e-09 2.93854059e-10] [ 4.80429427e-09 1.57770447e-09 -2.93854059e-10] [-4.80429427e-09 -1.57770447e-09 -2.93854059e-10] [ 1.57770447e-09 -4.80429427e-09 -2.93854059e-10] [-1.57770447e-09 4.80429427e-09 -2.93854059e-10] [ 4.80429427e-09 -1.57770447e-09 -2.93854059e-10] [-4.80429427e-09 1.57770447e-09 -2.93854059e-10] [ 1.57770447e-09 4.80429427e-09 -2.93854059e-10] [-1.57770447e-09 -4.80429427e-09 -2.93854059e-10] [-4.80429427e-09 -1.57770447e-09 2.93854059e-10] [ 4.80429427e-09 1.57770447e-09 2.93854059e-10] [-1.57770447e-09 4.80429427e-09 2.93854059e-10] [ 1.57770447e-09 -4.80429427e-09 2.93854059e-10] [-3.29465729e-09 -1.41416959e-10 8.18650545e-10] [ 3.29465729e-09 1.41416959e-10 8.18650545e-10] [ 1.41416959e-10 -3.29465729e-09 8.18650545e-10] [-1.41416959e-10 3.29465729e-09 8.18650545e-10] [ 3.29465729e-09 -1.41416959e-10 -8.18650545e-10] [-3.29465729e-09 1.41416959e-10 -8.18650545e-10] [-1.41416959e-10 -3.29465729e-09 -8.18650545e-10] [ 1.41416959e-10 3.29465729e-09 -8.18650545e-10] [ 3.29465729e-09 1.41416959e-10 -8.18650545e-10] [-3.29465729e-09 -1.41416959e-10 -8.18650545e-10] [-1.41416959e-10 3.29465729e-09 -8.18650545e-10] [ 1.41416959e-10 -3.29465729e-09 -8.18650545e-10] [-3.29465729e-09 1.41416959e-10 8.18650545e-10] [ 3.29465729e-09 -1.41416959e-10 8.18650545e-10] [ 1.41416959e-10 3.29465729e-09 8.18650545e-10] [-1.41416959e-10 -3.29465729e-09 8.18650545e-10] [ 3.58138976e-09 1.30813876e-09 -2.67423988e-09] [-3.58138976e-09 -1.30813876e-09 -2.67423988e-09] [-1.30813876e-09 3.58138976e-09 -2.67423988e-09] [ 1.30813876e-09 -3.58138976e-09 -2.67423988e-09] [-3.58138976e-09 1.30813876e-09 2.67423988e-09] [ 3.58138976e-09 -1.30813876e-09 2.67423988e-09] [ 1.30813876e-09 3.58138976e-09 2.67423988e-09] [-1.30813876e-09 -3.58138976e-09 2.67423988e-09] [-3.58138976e-09 -1.30813876e-09 2.67423988e-09] [ 3.58138976e-09 1.30813876e-09 2.67423988e-09] [ 1.30813876e-09 -3.58138976e-09 2.67423988e-09] [-1.30813876e-09 3.58138976e-09 2.67423988e-09] [ 3.58138976e-09 -1.30813876e-09 -2.67423988e-09] [-3.58138976e-09 1.30813876e-09 -2.67423988e-09] [-1.30813876e-09 -3.58138976e-09 -2.67423988e-09] [ 1.30813876e-09 3.58138976e-09 -2.67423988e-09]] stress = [-9.81644067e-12 -9.81644067e-12 -1.93945899e-11 -3.25082446e-28 1.12196301e-32 1.55703646e-49] energy per atom = -2.9160083107332477 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0