element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:46:37 229.729947 4.227376 BFGS: 1 15:46:38 228.958727 4.210397 BFGS: 2 15:46:39 228.203026 4.193838 BFGS: 3 15:46:40 227.460812 4.177674 BFGS: 4 15:46:41 226.730595 4.161701 BFGS: 5 15:46:42 226.011325 4.145905 BFGS: 6 15:46:43 225.302084 4.130274 BFGS: 7 15:46:45 224.602066 4.114796 BFGS: 8 15:46:47 223.910513 4.100637 BFGS: 9 15:46:48 223.226763 4.086683 BFGS: 10 15:46:49 222.550286 4.072843 BFGS: 11 15:46:49 221.880569 4.059371 BFGS: 12 15:46:50 221.217123 4.046139 BFGS: 13 15:46:51 220.559467 4.033918 BFGS: 14 15:46:52 219.907195 4.021769 BFGS: 15 15:46:53 219.260001 4.009700 BFGS: 16 15:46:53 218.617573 3.998285 BFGS: 17 15:46:54 217.979628 3.987138 BFGS: 18 15:46:54 217.345946 3.976037 BFGS: 19 15:46:55 216.716240 3.964984 BFGS: 20 15:46:55 216.090309 3.953975 BFGS: 21 15:46:55 215.467985 3.943010 BFGS: 22 15:46:56 214.849109 3.932298 BFGS: 23 15:46:57 214.233530 3.921801 BFGS: 24 15:46:57 213.621128 3.911336 BFGS: 25 15:46:58 213.011787 3.900902 BFGS: 26 15:46:58 212.405399 3.890497 BFGS: 27 15:46:59 211.801861 3.880133 BFGS: 28 15:46:59 211.201044 3.869822 BFGS: 29 15:47:00 210.602819 3.859559 BFGS: 30 15:47:00 210.007055 3.849333 BFGS: 31 15:47:00 209.413661 3.839130 BFGS: 32 15:47:01 208.822572 3.828947 BFGS: 33 15:47:01 208.233726 3.818786 BFGS: 34 15:47:01 207.647066 3.808646 BFGS: 35 15:47:02 207.062539 3.798528 BFGS: 36 15:47:02 206.480096 3.788431 BFGS: 37 15:47:03 205.899692 3.778355 BFGS: 38 15:47:03 205.321284 3.768300 BFGS: 39 15:47:04 204.744833 3.758267 BFGS: 40 15:47:04 204.170302 3.748254 BFGS: 41 15:47:04 203.597656 3.738263 BFGS: 42 15:47:05 203.026863 3.728293 BFGS: 43 15:47:05 202.457893 3.718345 BFGS: 44 15:47:05 201.890719 3.708417 BFGS: 45 15:47:06 201.325314 3.698511 BFGS: 46 15:47:06 200.761653 3.688626 BFGS: 47 15:47:06 200.199713 3.678762 BFGS: 48 15:47:07 199.639474 3.668920 BFGS: 49 15:47:07 199.080913 3.659102 BFGS: 50 15:47:07 198.523979 3.649325 BFGS: 51 15:47:07 197.968580 3.639573 BFGS: 52 15:47:08 197.414691 3.629841 BFGS: 53 15:47:08 196.862298 3.620131 BFGS: 54 15:47:08 196.311387 3.610442 BFGS: 55 15:47:09 195.761945 3.600774 BFGS: 56 15:47:09 195.213959 3.591127 BFGS: 57 15:47:09 194.667419 3.581500 BFGS: 58 15:47:09 194.122313 3.571895 BFGS: 59 15:47:10 193.578631 3.562310 BFGS: 60 15:47:10 193.036363 3.552746 BFGS: 61 15:47:10 192.495501 3.543203 BFGS: 62 15:47:10 191.956036 3.533681 BFGS: 63 15:47:10 191.417959 3.524179 BFGS: 64 15:47:11 190.881263 3.514698 BFGS: 65 15:47:11 190.345940 3.505238 BFGS: 66 15:47:11 189.811983 3.495798 BFGS: 67 15:47:11 189.279385 3.486379 BFGS: 68 15:47:12 188.748141 3.476981 BFGS: 69 15:47:12 188.218242 3.467628 BFGS: 70 15:47:12 187.689677 3.458556 BFGS: 71 15:47:12 187.162454 3.449505 BFGS: 72 15:47:12 186.636568 3.440477 BFGS: 73 15:47:12 186.112012 3.431470 BFGS: 74 15:47:12 185.588781 3.422486 BFGS: 75 15:47:12 185.066869 3.413524 BFGS: 76 15:47:12 184.546270 3.404583 BFGS: 77 15:47:12 184.026980 3.395665 BFGS: 78 15:47:12 183.508991 3.386768 BFGS: 79 15:47:13 182.992300 3.377894 BFGS: 80 15:47:13 182.476900 3.369041 BFGS: 81 15:47:13 181.962786 3.360210 BFGS: 82 15:47:13 181.449954 3.351401 BFGS: 83 15:47:13 180.938398 3.342614 BFGS: 84 15:47:13 180.428112 3.333848 BFGS: 85 15:47:13 179.919092 3.325103 BFGS: 86 15:47:13 179.411332 3.316381 BFGS: 87 15:47:13 178.904827 3.307679 BFGS: 88 15:47:13 178.399571 3.298999 BFGS: 89 15:47:13 177.895559 3.290339 BFGS: 90 15:47:13 177.392785 3.281701 BFGS: 91 15:47:13 176.891245 3.273084 BFGS: 92 15:47:13 176.390931 3.264487 BFGS: 93 15:47:14 175.891839 3.255911 BFGS: 94 15:47:14 175.393962 3.247356 BFGS: 95 15:47:14 174.897295 3.238821 BFGS: 96 15:47:14 174.401831 3.230306 BFGS: 97 15:47:14 173.907564 3.221811 BFGS: 98 15:47:14 173.414487 3.213336 BFGS: 99 15:47:14 172.922595 3.204881 BFGS: 100 15:47:15 172.431881 3.196445 BFGS: 101 15:47:15 171.942337 3.188029 BFGS: 102 15:47:15 171.453957 3.179632 BFGS: 103 15:47:15 170.966733 3.171253 BFGS: 104 15:47:15 170.480659 3.162894 BFGS: 105 15:47:15 169.995726 3.154553 BFGS: 106 15:47:15 169.511928 3.146230 BFGS: 107 15:47:15 169.029256 3.137925 BFGS: 108 15:47:15 168.547702 3.129639 BFGS: 109 15:47:15 168.067259 3.121369 BFGS: 110 15:47:15 167.587917 3.113118 BFGS: 111 15:47:15 167.109668 3.104883 BFGS: 112 15:47:15 166.632504 3.096665 BFGS: 113 15:47:15 166.156415 3.088464 BFGS: 114 15:47:15 165.681393 3.080280 BFGS: 115 15:47:15 165.207428 3.072111 BFGS: 116 15:47:16 164.734510 3.063959 BFGS: 117 15:47:16 164.262629 3.055821 BFGS: 118 15:47:16 163.791777 3.047699 BFGS: 119 15:47:16 163.321942 3.039592 BFGS: 120 15:47:16 162.853114 3.031500 BFGS: 121 15:47:16 162.385283 3.023422 BFGS: 122 15:47:16 161.918438 3.015358 BFGS: 123 15:47:16 161.452567 3.007308 BFGS: 124 15:47:16 160.987661 2.999271 BFGS: 125 15:47:16 160.523707 2.991247 BFGS: 126 15:47:16 160.060693 2.983236 BFGS: 127 15:47:16 159.598609 2.975237 BFGS: 128 15:47:16 159.137442 2.967251 BFGS: 129 15:47:16 158.677180 2.959276 BFGS: 130 15:47:16 158.217811 2.951312 BFGS: 131 15:47:17 157.759322 2.943360 BFGS: 132 15:47:17 157.301701 2.935418 BFGS: 133 15:47:17 156.844935 2.927486 BFGS: 134 15:47:18 156.389011 2.919565 BFGS: 135 15:47:18 155.933915 2.911652 BFGS: 136 15:47:18 155.479636 2.903749 BFGS: 137 15:47:19 155.026158 2.895855 BFGS: 138 15:47:19 154.573470 2.887969 BFGS: 139 15:47:19 154.121557 2.880091 BFGS: 140 15:47:19 153.670405 2.872221 BFGS: 141 15:47:20 153.220001 2.864358 BFGS: 142 15:47:20 152.770332 2.856502 BFGS: 143 15:47:20 152.321382 2.848652 BFGS: 144 15:47:21 151.873139 2.840809 BFGS: 145 15:47:21 151.425588 2.832970 BFGS: 146 15:47:21 150.978715 2.825138 BFGS: 147 15:47:21 150.532507 2.817310 BFGS: 148 15:47:21 150.086949 2.809486 BFGS: 149 15:47:22 149.642028 2.801667 BFGS: 150 15:47:22 149.197730 2.793851 BFGS: 151 15:47:22 148.754041 2.786039 BFGS: 152 15:47:22 148.310948 2.778229 BFGS: 153 15:47:22 147.868437 2.770422 BFGS: 154 15:47:23 147.426495 2.762617 BFGS: 155 15:47:23 146.985108 2.754814 BFGS: 156 15:47:23 146.544264 2.747012 BFGS: 157 15:47:24 146.103951 2.739211 BFGS: 158 15:47:24 145.664155 2.731411 BFGS: 159 15:47:24 145.224865 2.723611 BFGS: 160 15:47:24 144.786069 2.715811 BFGS: 161 15:47:24 144.347756 2.708010 BFGS: 162 15:47:24 143.909913 2.700208 BFGS: 163 15:47:24 143.472531 2.692406 BFGS: 164 15:47:24 143.035600 2.684601 BFGS: 165 15:47:24 142.599109 2.676795 BFGS: 166 15:47:24 142.163049 2.668987 BFGS: 167 15:47:24 141.727416 2.661177 BFGS: 168 15:47:24 141.292210 2.653365 BFGS: 169 15:47:24 140.857420 2.645713 BFGS: 170 15:47:24 140.423019 2.638185 BFGS: 171 15:47:24 139.989000 2.630658 BFGS: 172 15:47:24 139.555358 2.623131 BFGS: 173 15:47:25 139.122086 2.615603 BFGS: 174 15:47:25 138.689180 2.608074 BFGS: 175 15:47:25 138.256635 2.600543 BFGS: 176 15:47:25 137.824448 2.593011 BFGS: 177 15:47:25 137.392616 2.585476 BFGS: 178 15:47:25 136.961137 2.577939 BFGS: 179 15:47:25 136.530008 2.570398 BFGS: 180 15:47:25 136.099155 2.562853 BFGS: 181 15:47:25 135.668477 2.555297 BFGS: 182 15:47:25 135.237975 2.547730 BFGS: 183 15:47:25 134.807653 2.540152 BFGS: 184 15:47:25 134.377515 2.532563 BFGS: 185 15:47:26 133.947568 2.524964 BFGS: 186 15:47:26 133.517816 2.517356 BFGS: 187 15:47:26 133.088268 2.509738 BFGS: 188 15:47:26 132.658933 2.502110 BFGS: 189 15:47:26 132.229820 2.494473 BFGS: 190 15:47:26 131.800939 2.486827 BFGS: 191 15:47:26 131.372302 2.479173 BFGS: 192 15:47:26 130.943922 2.471509 BFGS: 193 15:47:26 130.515812 2.463838 BFGS: 194 15:47:26 130.087988 2.456158 BFGS: 195 15:47:26 129.660466 2.448471 BFGS: 196 15:47:26 129.233261 2.440776 BFGS: 197 15:47:26 128.806393 2.433073 BFGS: 198 15:47:26 128.379881 2.425363 BFGS: 199 15:47:27 127.953745 2.417646 BFGS: 200 15:47:27 127.528005 2.409923 BFGS: 201 15:47:27 127.102685 2.402193 BFGS: 202 15:47:27 126.677808 2.394456 BFGS: 203 15:47:27 126.253398 2.386714 BFGS: 204 15:47:27 125.829481 2.378966 BFGS: 205 15:47:27 125.406083 2.371213 BFGS: 206 15:47:27 124.983232 2.363455 BFGS: 207 15:47:28 124.560957 2.355692 BFGS: 208 15:47:28 124.139286 2.347925 BFGS: 209 15:47:28 123.718250 2.340153 BFGS: 210 15:47:28 123.297881 2.332378 BFGS: 211 15:47:28 122.878211 2.324600 BFGS: 212 15:47:28 122.459273 2.316818 BFGS: 213 15:47:29 122.041101 2.309035 BFGS: 214 15:47:29 121.623729 2.301249 BFGS: 215 15:47:29 121.207194 2.293461 BFGS: 216 15:47:29 120.791530 2.285672 BFGS: 217 15:47:29 120.376775 2.277883 BFGS: 218 15:47:30 119.962966 2.270093 BFGS: 219 15:47:30 119.550141 2.262303 BFGS: 220 15:47:30 119.138338 2.254514 BFGS: 221 15:47:30 118.727596 2.246726 BFGS: 222 15:47:30 118.317953 2.238940 BFGS: 223 15:47:30 117.909449 2.231155 BFGS: 224 15:47:30 117.502124 2.223374 BFGS: 225 15:47:30 117.095966 2.215595 BFGS: 226 15:47:30 116.690811 2.207827 BFGS: 227 15:47:30 116.286669 2.200072 BFGS: 228 15:47:30 115.883580 2.192329 BFGS: 229 15:47:30 115.481587 2.184599 BFGS: 230 15:47:30 115.080730 2.176882 BFGS: 231 15:47:30 114.681052 2.169177 BFGS: 232 15:47:30 114.282594 2.161485 BFGS: 233 15:47:31 113.885397 2.153807 BFGS: 234 15:47:31 113.489503 2.146141 BFGS: 235 15:47:31 113.094950 2.138489 BFGS: 236 15:47:31 112.701780 2.130851 BFGS: 237 15:47:31 112.310032 2.123226 BFGS: 238 15:47:31 111.919745 2.115626 BFGS: 239 15:47:32 111.530918 2.108468 BFGS: 240 15:47:32 111.143563 2.101323 BFGS: 241 15:47:32 110.757714 2.094193 BFGS: 242 15:47:32 110.373406 2.087078 BFGS: 243 15:47:33 109.990673 2.079977 BFGS: 244 15:47:33 109.609548 2.072892 BFGS: 245 15:47:33 109.230062 2.065821 BFGS: 246 15:47:33 108.852246 2.058766 BFGS: 247 15:47:33 108.476139 2.051778 BFGS: 248 15:47:33 108.101823 2.044849 BFGS: 249 15:47:33 107.729293 2.037940 BFGS: 250 15:47:34 107.358541 2.031050 BFGS: 251 15:47:34 106.989588 2.024180 BFGS: 252 15:47:34 106.622456 2.017329 BFGS: 253 15:47:34 106.257163 2.010498 BFGS: 254 15:47:34 105.893727 2.003685 BFGS: 255 15:47:34 105.532164 1.996891 BFGS: 256 15:47:35 105.172489 1.990115 BFGS: 257 15:47:35 104.814717 1.983358 BFGS: 258 15:47:35 104.458860 1.976620 BFGS: 259 15:47:35 104.104929 1.969899 BFGS: 260 15:47:35 103.752935 1.963196 BFGS: 261 15:47:35 103.402836 1.956557 BFGS: 262 15:47:35 103.054568 1.949927 BFGS: 263 15:47:35 102.708140 1.943308 BFGS: 264 15:47:35 102.363562 1.936698 BFGS: 265 15:47:35 102.020845 1.930100 BFGS: 266 15:47:35 101.679994 1.923512 BFGS: 267 15:47:35 101.341018 1.916935 BFGS: 268 15:47:35 101.003920 1.910371 BFGS: 269 15:47:35 100.668708 1.903818 BFGS: 270 15:47:36 100.335382 1.897836 BFGS: 271 15:47:36 100.003947 1.891989 BFGS: 272 15:47:36 99.674403 1.886146 BFGS: 273 15:47:36 99.346751 1.880309 BFGS: 274 15:47:36 99.020991 1.874476 BFGS: 275 15:47:36 98.697122 1.868648 BFGS: 276 15:47:36 98.375141 1.862826 BFGS: 277 15:47:36 98.055045 1.857044 BFGS: 278 15:47:36 97.736804 1.851361 BFGS: 279 15:47:36 97.420389 1.845681 BFGS: 280 15:47:36 97.105794 1.840004 BFGS: 281 15:47:37 96.793013 1.834332 BFGS: 282 15:47:37 96.482038 1.828664 BFGS: 283 15:47:37 96.172864 1.823001 BFGS: 284 15:47:37 95.865480 1.817342 BFGS: 285 15:47:37 95.559917 1.811689 BFGS: 286 15:47:37 95.256179 1.806041 BFGS: 287 15:47:37 94.954255 1.800427 BFGS: 288 15:47:37 94.654090 1.794960 BFGS: 289 15:47:37 94.355658 1.789502 BFGS: 290 15:47:37 94.058949 1.784051 BFGS: 291 15:47:37 93.763953 1.778609 BFGS: 292 15:47:37 93.470661 1.773176 BFGS: 293 15:47:38 93.179062 1.767750 BFGS: 294 15:47:38 92.889145 1.762333 BFGS: 295 15:47:38 92.600898 1.756923 BFGS: 296 15:47:38 92.314312 1.751522 BFGS: 297 15:47:38 92.029372 1.746129 BFGS: 298 15:47:38 91.746031 1.740818 BFGS: 299 15:47:38 91.464205 1.735517 BFGS: 300 15:47:38 91.183883 1.730225 BFGS: 301 15:47:38 90.905051 1.724943 BFGS: 302 15:47:38 90.627695 1.719669 BFGS: 303 15:47:38 90.351802 1.714405 BFGS: 304 15:47:38 90.077358 1.709150 BFGS: 305 15:47:38 89.804350 1.703903 BFGS: 306 15:47:38 89.532764 1.698665 BFGS: 307 15:47:38 89.262587 1.693436 BFGS: 308 15:47:39 88.993805 1.688215 BFGS: 309 15:47:39 88.726403 1.683003 BFGS: 310 15:47:39 88.460359 1.677969 BFGS: 311 15:47:39 88.195646 1.673005 BFGS: 312 15:47:39 87.932257 1.668044 BFGS: 313 15:47:39 87.670178 1.663088 BFGS: 314 15:47:39 87.409399 1.658137 BFGS: 315 15:47:39 87.149908 1.653191 BFGS: 316 15:47:39 86.891693 1.648249 BFGS: 317 15:47:39 86.634742 1.643313 BFGS: 318 15:47:39 86.379040 1.638429 BFGS: 319 15:47:39 86.124542 1.633629 BFGS: 320 15:47:39 85.871231 1.628836 BFGS: 321 15:47:39 85.619093 1.624048 BFGS: 322 15:47:39 85.368119 1.619266 BFGS: 323 15:47:39 85.118298 1.614489 BFGS: 324 15:47:39 84.869617 1.609719 BFGS: 325 15:47:39 84.622067 1.604954 BFGS: 326 15:47:39 84.375637 1.600195 BFGS: 327 15:47:39 84.130316 1.595441 BFGS: 328 15:47:40 83.886120 1.590746 BFGS: 329 15:47:40 83.643076 1.586175 BFGS: 330 15:47:40 83.401190 1.581610 BFGS: 331 15:47:40 83.160449 1.577052 BFGS: 332 15:47:40 82.920840 1.572501 BFGS: 333 15:47:40 82.682350 1.567957 BFGS: 334 15:47:40 82.444966 1.563419 BFGS: 335 15:47:40 82.208676 1.558888 BFGS: 336 15:47:40 81.973466 1.554363 BFGS: 337 15:47:40 81.739325 1.549845 BFGS: 338 15:47:40 81.506239 1.545334 BFGS: 339 15:47:40 81.274198 1.540828 BFGS: 340 15:47:40 81.043189 1.536329 BFGS: 341 15:47:40 80.813199 1.531837 BFGS: 342 15:47:40 80.584219 1.527350 BFGS: 343 15:47:40 80.356236 1.522870 BFGS: 344 15:47:40 80.129239 1.518395 BFGS: 345 15:47:40 79.903216 1.513927 BFGS: 346 15:47:40 79.678158 1.509465 BFGS: 347 15:47:40 79.454052 1.505009 BFGS: 348 15:47:40 79.230889 1.500560 BFGS: 349 15:47:40 79.008658 1.496116 BFGS: 350 15:47:40 78.787349 1.491678 BFGS: 351 15:47:41 78.566951 1.487246 BFGS: 352 15:47:41 78.347455 1.482819 BFGS: 353 15:47:41 78.128851 1.478399 BFGS: 354 15:47:41 77.911129 1.473985 BFGS: 355 15:47:41 77.694280 1.469576 BFGS: 356 15:47:41 77.478294 1.465173 BFGS: 357 15:47:41 77.263163 1.460777 BFGS: 358 15:47:41 77.048877 1.456385 BFGS: 359 15:47:41 76.835427 1.452000 BFGS: 360 15:47:41 76.622806 1.447621 BFGS: 361 15:47:41 76.411004 1.443247 BFGS: 362 15:47:41 76.200013 1.438879 BFGS: 363 15:47:41 75.989825 1.434517 BFGS: 364 15:47:41 75.780432 1.430160 BFGS: 365 15:47:41 75.571825 1.425809 BFGS: 366 15:47:41 75.363998 1.421464 BFGS: 367 15:47:41 75.156943 1.417125 BFGS: 368 15:47:42 74.950652 1.412791 BFGS: 369 15:47:42 74.745117 1.408463 BFGS: 370 15:47:42 74.540333 1.404141 BFGS: 371 15:47:42 74.336291 1.399824 BFGS: 372 15:47:42 74.132986 1.395513 BFGS: 373 15:47:42 73.930409 1.391232 BFGS: 374 15:47:42 73.728529 1.387209 BFGS: 375 15:47:42 73.527321 1.383191 BFGS: 376 15:47:42 73.326778 1.379185 BFGS: 377 15:47:42 73.126873 1.375360 BFGS: 378 15:47:42 72.927595 1.371541 BFGS: 379 15:47:42 72.728940 1.367726 BFGS: 380 15:47:43 72.530903 1.363916 BFGS: 381 15:47:43 72.333481 1.360111 BFGS: 382 15:47:43 72.136670 1.356311 BFGS: 383 15:47:43 71.940464 1.352516 BFGS: 384 15:47:43 71.744861 1.348725 BFGS: 385 15:47:43 71.549856 1.344939 BFGS: 386 15:47:43 71.355446 1.341157 BFGS: 387 15:47:43 71.161627 1.337380 BFGS: 388 15:47:43 70.968396 1.333608 BFGS: 389 15:47:43 70.775749 1.329840 BFGS: 390 15:47:43 70.583683 1.326077 BFGS: 391 15:47:43 70.392195 1.322318 BFGS: 392 15:47:43 70.201281 1.318564 BFGS: 393 15:47:43 70.010938 1.314815 BFGS: 394 15:47:43 69.821164 1.311070 BFGS: 395 15:47:43 69.631955 1.307329 BFGS: 396 15:47:44 69.443309 1.303593 BFGS: 397 15:47:44 69.255223 1.299862 BFGS: 398 15:47:44 69.067693 1.296135 BFGS: 399 15:47:44 68.880719 1.292413 BFGS: 400 15:47:44 68.694295 1.288695 BFGS: 401 15:47:44 68.508422 1.284981 BFGS: 402 15:47:44 68.323095 1.281272 BFGS: 403 15:47:45 68.138312 1.277621 BFGS: 404 15:47:45 67.954071 1.274064 BFGS: 405 15:47:45 67.770371 1.270514 BFGS: 406 15:47:45 67.587207 1.266970 BFGS: 407 15:47:45 67.404579 1.263431 BFGS: 408 15:47:45 67.222484 1.259898 BFGS: 409 15:47:45 67.040920 1.256399 BFGS: 410 15:47:46 66.859866 1.253006 BFGS: 411 15:47:46 66.679319 1.249621 BFGS: 412 15:47:46 66.499278 1.246242 BFGS: 413 15:47:46 66.319740 1.242869 BFGS: 414 15:47:46 66.140704 1.239504 BFGS: 415 15:47:46 65.962168 1.236145 BFGS: 416 15:47:46 65.784130 1.232792 BFGS: 417 15:47:46 65.606589 1.229445 BFGS: 418 15:47:46 65.429542 1.226105 BFGS: 419 15:47:46 65.252989 1.222770 BFGS: 420 15:47:47 65.076927 1.219442 BFGS: 421 15:47:47 64.901355 1.216120 BFGS: 422 15:47:47 64.726272 1.212803 BFGS: 423 15:47:47 64.551676 1.209492 BFGS: 424 15:47:47 64.377566 1.206187 BFGS: 425 15:47:47 64.203940 1.202888 BFGS: 426 15:47:47 64.030796 1.199594 BFGS: 427 15:47:47 63.858130 1.196311 BFGS: 428 15:47:47 63.685922 1.193039 BFGS: 429 15:47:47 63.514168 1.189774 BFGS: 430 15:47:47 63.342867 1.186515 BFGS: 431 15:47:47 63.172017 1.183263 BFGS: 432 15:47:48 63.001617 1.180017 BFGS: 433 15:47:48 62.831666 1.176777 BFGS: 434 15:47:48 62.662162 1.173543 BFGS: 435 15:47:48 62.493104 1.170316 BFGS: 436 15:47:48 62.324492 1.167094 BFGS: 437 15:47:48 62.156323 1.163878 BFGS: 438 15:47:49 61.988596 1.160668 BFGS: 439 15:47:49 61.821311 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BFGS: 466 15:47:52 57.467470 1.072918 BFGS: 467 15:47:52 57.312117 1.069856 BFGS: 468 15:47:52 57.157176 1.066798 BFGS: 469 15:47:52 57.002648 1.063745 BFGS: 470 15:47:52 56.848531 1.060696 BFGS: 471 15:47:52 56.694825 1.057652 BFGS: 472 15:47:52 56.541528 1.054613 BFGS: 473 15:47:52 56.388641 1.051579 BFGS: 474 15:47:52 56.236161 1.048563 BFGS: 475 15:47:53 56.084089 1.045581 BFGS: 476 15:47:53 55.932424 1.042603 BFGS: 477 15:47:53 55.781165 1.039630 BFGS: 478 15:47:53 55.630310 1.036661 BFGS: 479 15:47:53 55.479861 1.033696 BFGS: 480 15:47:53 55.329815 1.030736 BFGS: 481 15:47:53 55.180172 1.027780 BFGS: 482 15:47:53 55.030932 1.024828 BFGS: 483 15:47:53 54.882092 1.021893 BFGS: 484 15:47:53 54.733645 1.018979 BFGS: 485 15:47:53 54.585595 1.016260 BFGS: 486 15:47:53 54.437942 1.013589 BFGS: 487 15:47:53 54.290684 1.010922 BFGS: 488 15:47:53 54.143820 1.008259 BFGS: 489 15:47:53 53.997351 1.005600 BFGS: 490 15:47:53 53.851276 1.002945 BFGS: 491 15:47:53 53.705593 1.000294 BFGS: 492 15:47:53 53.560297 0.997647 BFGS: 493 15:47:54 53.415369 0.995004 BFGS: 494 15:47:54 53.270808 0.992367 BFGS: 495 15:47:54 53.126613 0.989735 BFGS: 496 15:47:54 52.982784 0.987107 BFGS: 497 15:47:54 52.839318 0.984485 BFGS: 498 15:47:54 52.696213 0.981868 BFGS: 499 15:47:54 52.553449 0.979256 BFGS: 500 15:47:54 52.411020 0.976649 BFGS: 501 15:47:54 52.268922 0.974049 BFGS: 502 15:47:54 52.127157 0.971453 BFGS: 503 15:47:54 51.985722 0.968864 BFGS: 504 15:47:54 51.844616 0.966279 BFGS: 505 15:47:54 51.703838 0.963701 BFGS: 506 15:47:54 51.563387 0.961128 BFGS: 507 15:47:54 51.423262 0.958560 BFGS: 508 15:47:54 51.283462 0.955998 BFGS: 509 15:47:54 51.143986 0.953441 BFGS: 510 15:47:54 51.004830 0.950911 BFGS: 511 15:47:54 50.865979 0.948440 BFGS: 512 15:47:54 50.727412 0.946046 BFGS: 513 15:47:54 50.589123 0.943656 BFGS: 514 15:47:55 50.451114 0.941271 BFGS: 515 15:47:55 50.313382 0.938890 BFGS: 516 15:47:55 50.175927 0.936514 BFGS: 517 15:47:55 50.038749 0.934142 BFGS: 518 15:47:55 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15:47:58 39.900310 0.762174 BFGS: 598 15:47:58 39.783103 0.760222 BFGS: 599 15:47:58 39.666118 0.758273 BFGS: 600 15:47:58 39.549353 0.756326 BFGS: 601 15:47:58 39.432810 0.754382 BFGS: 602 15:47:58 39.316488 0.752440 BFGS: 603 15:47:58 39.200387 0.750500 BFGS: 604 15:47:58 39.084507 0.748563 BFGS: 605 15:47:58 38.968849 0.746668 BFGS: 606 15:47:58 38.853412 0.744804 BFGS: 607 15:47:58 38.738196 0.742942 BFGS: 608 15:47:58 38.623201 0.741083 BFGS: 609 15:47:58 38.508428 0.739225 BFGS: 610 15:47:58 38.393877 0.737369 BFGS: 611 15:47:58 38.279547 0.735515 BFGS: 612 15:47:58 38.165438 0.733663 BFGS: 613 15:47:58 38.051552 0.731813 BFGS: 614 15:47:58 37.937888 0.729964 BFGS: 615 15:47:58 37.824445 0.728118 BFGS: 616 15:47:58 37.711225 0.726273 BFGS: 617 15:47:59 37.598227 0.724430 BFGS: 618 15:47:59 37.485452 0.722589 BFGS: 619 15:47:59 37.372899 0.720750 BFGS: 620 15:47:59 37.260570 0.718912 BFGS: 621 15:47:59 37.148476 0.717077 BFGS: 622 15:47:59 37.036629 0.715242 BFGS: 623 15:47:59 36.925028 0.713410 BFGS: 624 15:47:59 36.813674 0.711579 BFGS: 625 15:47:59 36.702567 0.709750 BFGS: 626 15:47:59 36.591709 0.707923 BFGS: 627 15:47:59 36.481098 0.706097 BFGS: 628 15:47:59 36.370737 0.704273 BFGS: 629 15:47:59 36.260624 0.702451 BFGS: 630 15:47:59 36.150762 0.700630 BFGS: 631 15:47:59 36.041149 0.698811 BFGS: 632 15:47:59 35.931788 0.696994 BFGS: 633 15:47:59 35.822677 0.695178 BFGS: 634 15:47:59 35.713819 0.693364 BFGS: 635 15:47:59 35.605212 0.691552 BFGS: 636 15:47:59 35.496858 0.689741 BFGS: 637 15:47:59 35.388758 0.687933 BFGS: 638 15:47:59 35.280911 0.686125 BFGS: 639 15:47:59 35.173318 0.684320 BFGS: 640 15:47:59 35.065980 0.682516 BFGS: 641 15:47:59 34.958897 0.680714 BFGS: 642 15:48:00 34.852070 0.678914 BFGS: 643 15:48:00 34.745499 0.677115 BFGS: 644 15:48:00 34.639185 0.675324 BFGS: 645 15:48:00 34.533128 0.673588 BFGS: 646 15:48:00 34.427328 0.671855 BFGS: 647 15:48:00 34.321787 0.670124 BFGS: 648 15:48:00 34.216504 0.668397 BFGS: 649 15:48:00 34.111480 0.666672 BFGS: 650 15:48:00 34.006716 0.664950 BFGS: 651 15:48:00 33.902212 0.663231 BFGS: 652 15:48:00 33.797968 0.661515 BFGS: 653 15:48:00 33.693985 0.659801 BFGS: 654 15:48:00 33.590264 0.658091 BFGS: 655 15:48:00 33.486792 0.656383 BFGS: 656 15:48:00 33.383578 0.654678 BFGS: 657 15:48:00 33.280622 0.652976 BFGS: 658 15:48:00 33.177922 0.651277 BFGS: 659 15:48:00 33.075480 0.649581 BFGS: 660 15:48:00 32.973286 0.648023 BFGS: 661 15:48:00 32.871294 0.646525 BFGS: 662 15:48:00 32.769494 0.645030 BFGS: 663 15:48:00 32.667885 0.643539 BFGS: 664 15:48:00 32.566467 0.642052 BFGS: 665 15:48:00 32.465238 0.640569 BFGS: 666 15:48:00 32.364198 0.639089 BFGS: 667 15:48:00 32.263346 0.637613 BFGS: 668 15:48:00 32.162681 0.636140 BFGS: 669 15:48:00 32.062202 0.634671 BFGS: 670 15:48:00 31.961910 0.633206 BFGS: 671 15:48:00 31.861802 0.631744 BFGS: 672 15:48:00 31.761879 0.630285 BFGS: 673 15:48:00 31.662140 0.628830 BFGS: 674 15:48:00 31.562585 0.627378 BFGS: 675 15:48:00 31.463213 0.625930 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15:48:19 0.273199 0.040565 BFGS: 1465 15:48:19 0.269088 0.040210 BFGS: 1466 15:48:19 0.265029 0.039884 BFGS: 1467 15:48:19 0.261021 0.039558 BFGS: 1468 15:48:20 0.257063 0.039233 BFGS: 1469 15:48:20 0.253156 0.038907 BFGS: 1470 15:48:20 0.249300 0.038582 BFGS: 1471 15:48:20 0.245494 0.038257 BFGS: 1472 15:48:20 0.241738 0.037931 BFGS: 1473 15:48:20 0.238032 0.037606 BFGS: 1474 15:48:20 0.234372 0.037306 BFGS: 1475 15:48:20 0.230747 0.037015 BFGS: 1476 15:48:20 0.227156 0.036723 BFGS: 1477 15:48:20 0.223599 0.036431 BFGS: 1478 15:48:20 0.220076 0.036138 BFGS: 1479 15:48:20 0.216586 0.035845 BFGS: 1480 15:48:20 0.213129 0.035552 BFGS: 1481 15:48:20 0.209705 0.035259 BFGS: 1482 15:48:20 0.206314 0.034965 BFGS: 1483 15:48:20 0.202956 0.034671 BFGS: 1484 15:48:20 0.199629 0.034377 BFGS: 1485 15:48:20 0.196335 0.034083 BFGS: 1486 15:48:20 0.193072 0.033788 BFGS: 1487 15:48:20 0.189841 0.033493 BFGS: 1488 15:48:20 0.186641 0.033198 BFGS: 1489 15:48:20 0.183473 0.032903 BFGS: 1490 15:48:20 0.180335 0.032607 BFGS: 1491 15:48:20 0.177229 0.032312 BFGS: 1492 15:48:20 0.174153 0.032016 BFGS: 1493 15:48:20 0.171107 0.031719 BFGS: 1494 15:48:20 0.168092 0.031423 BFGS: 1495 15:48:20 0.165107 0.031126 BFGS: 1496 15:48:20 0.162151 0.030829 BFGS: 1497 15:48:20 0.159226 0.030532 BFGS: 1498 15:48:20 0.156330 0.030235 BFGS: 1499 15:48:20 0.153464 0.029938 BFGS: 1500 15:48:20 0.150627 0.029640 BFGS: 1501 15:48:20 0.147819 0.029342 BFGS: 1502 15:48:20 0.145037 0.029044 BFGS: 1503 15:48:20 0.142279 0.028747 BFGS: 1504 15:48:20 0.139547 0.028449 BFGS: 1505 15:48:20 0.136841 0.028151 BFGS: 1506 15:48:20 0.134159 0.027853 BFGS: 1507 15:48:20 0.131503 0.027555 BFGS: 1508 15:48:20 0.128873 0.027257 BFGS: 1509 15:48:20 0.126268 0.026959 BFGS: 1510 15:48:20 0.123689 0.026661 BFGS: 1511 15:48:20 0.121136 0.026363 BFGS: 1512 15:48:20 0.118608 0.026065 BFGS: 1513 15:48:20 0.116106 0.025767 BFGS: 1514 15:48:20 0.113629 0.025470 BFGS: 1515 15:48:20 0.111179 0.025172 BFGS: 1516 15:48:20 0.108754 0.024874 BFGS: 1517 15:48:20 0.106356 0.024576 BFGS: 1518 15:48:20 0.103983 0.024278 BFGS: 1519 15:48:20 0.101637 0.023980 BFGS: 1520 15:48:20 0.099316 0.023682 BFGS: 1521 15:48:21 0.097022 0.023384 BFGS: 1522 15:48:21 0.094754 0.023087 BFGS: 1523 15:48:21 0.092512 0.022789 BFGS: 1524 15:48:21 0.090296 0.022491 BFGS: 1525 15:48:21 0.088107 0.022193 BFGS: 1526 15:48:21 0.085944 0.021896 BFGS: 1527 15:48:21 0.083808 0.021598 BFGS: 1528 15:48:21 0.081698 0.021307 BFGS: 1529 15:48:21 0.079614 0.021181 BFGS: 1530 15:48:21 0.077557 0.021054 BFGS: 1531 15:48:21 0.075527 0.020927 BFGS: 1532 15:48:21 0.073523 0.020858 BFGS: 1533 15:48:21 0.071547 0.020787 BFGS: 1534 15:48:21 0.069596 0.020713 BFGS: 1535 15:48:21 0.067673 0.020637 BFGS: 1536 15:48:21 0.065777 0.020559 BFGS: 1537 15:48:21 0.063907 0.020478 BFGS: 1538 15:48:21 0.062065 0.020395 BFGS: 1539 15:48:21 0.060249 0.020310 BFGS: 1540 15:48:21 0.058461 0.020222 BFGS: 1541 15:48:21 0.056700 0.020131 BFGS: 1542 15:48:21 0.054965 0.020039 BFGS: 1543 15:48:21 0.053258 0.019943 BFGS: 1544 15:48:21 0.051579 0.019845 BFGS: 1545 15:48:21 0.049925 0.019745 BFGS: 1546 15:48:21 0.048298 0.019644 BFGS: 1547 15:48:21 0.046698 0.019540 BFGS: 1548 15:48:21 0.045125 0.019435 BFGS: 1549 15:48:21 0.043579 0.019327 BFGS: 1550 15:48:21 0.042059 0.019218 BFGS: 1551 15:48:21 0.040566 0.019107 BFGS: 1552 15:48:21 0.039101 0.018994 BFGS: 1553 15:48:21 0.037662 0.018879 BFGS: 1554 15:48:21 0.036250 0.018762 BFGS: 1555 15:48:21 0.034865 0.018643 BFGS: 1556 15:48:21 0.033507 0.018522 BFGS: 1557 15:48:21 0.032177 0.018398 BFGS: 1558 15:48:21 0.030873 0.018273 BFGS: 1559 15:48:21 0.029597 0.018146 BFGS: 1560 15:48:21 0.028348 0.018016 BFGS: 1561 15:48:21 0.027126 0.017884 BFGS: 1562 15:48:21 0.025931 0.017750 BFGS: 1563 15:48:21 0.024764 0.017613 BFGS: 1564 15:48:21 0.023624 0.017474 BFGS: 1565 15:48:21 0.022511 0.017333 BFGS: 1566 15:48:21 0.021426 0.017189 BFGS: 1567 15:48:21 0.020368 0.017042 BFGS: 1568 15:48:21 0.019338 0.016893 BFGS: 1569 15:48:21 0.018335 0.016742 BFGS: 1570 15:48:21 0.017360 0.016588 BFGS: 1571 15:48:21 0.016413 0.016431 BFGS: 1572 15:48:21 0.015493 0.016271 BFGS: 1573 15:48:21 0.014601 0.016108 BFGS: 1574 15:48:21 0.013737 0.015943 BFGS: 1575 15:48:21 0.012900 0.015774 BFGS: 1576 15:48:22 0.012091 0.015602 BFGS: 1577 15:48:22 0.011310 0.015427 BFGS: 1578 15:48:22 0.010557 0.015249 BFGS: 1579 15:48:22 0.009832 0.015067 BFGS: 1580 15:48:22 0.009134 0.014882 BFGS: 1581 15:48:22 0.008465 0.014693 BFGS: 1582 15:48:22 0.007824 0.014500 BFGS: 1583 15:48:22 0.007210 0.014303 BFGS: 1584 15:48:22 0.006625 0.014102 BFGS: 1585 15:48:22 0.006068 0.013896 BFGS: 1586 15:48:22 0.005539 0.013686 BFGS: 1587 15:48:22 0.005038 0.013471 BFGS: 1588 15:48:22 0.004564 0.013251 BFGS: 1589 15:48:22 0.004115 0.013024 BFGS: 1590 15:48:22 0.003691 0.012789 BFGS: 1591 15:48:22 0.003291 0.012547 BFGS: 1592 15:48:22 0.002916 0.012296 BFGS: 1593 15:48:22 0.002566 0.012036 BFGS: 1594 15:48:22 0.002240 0.011766 BFGS: 1595 15:48:22 0.001939 0.011487 BFGS: 1596 15:48:22 0.001663 0.011196 BFGS: 1597 15:48:22 0.001411 0.010893 BFGS: 1598 15:48:22 0.001183 0.010577 BFGS: 1599 15:48:22 0.000980 0.010246 BFGS: 1600 15:48:22 0.000801 0.009898 BFGS: 1601 15:48:22 0.000646 0.009531 BFGS: 1602 15:48:22 0.000514 0.008784 BFGS: 1603 15:48:22 0.000397 0.007715 BFGS: 1604 15:48:22 0.000295 0.006647 BFGS: 1605 15:48:22 0.000209 0.005582 BFGS: 1606 15:48:22 0.000138 0.004520 BFGS: 1607 15:48:22 0.000083 0.003460 BFGS: 1608 15:48:22 0.000042 0.002403 BFGS: 1609 15:48:22 0.000017 0.001489 BFGS: 1610 15:48:22 0.000007 0.001684 BFGS: 1611 15:48:22 0.000007 0.001698 BFGS: 1612 15:48:22 0.000006 0.001675 BFGS: 1613 15:48:22 0.000005 0.001473 BFGS: 1614 15:48:22 0.000001 0.000543 BFGS: 1615 15:48:22 0.000000 0.000000 BFGS: 1616 15:48:22 0.000000 0.000000 Minimization converged after 1616 steps. Maximum force component: 4.9029954432214385e-11 eV/Angstrom Maximum stress component: 2.8280985723048912e-14 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'] basis = [[0.00000000e+00 0.00000000e+00 4.20434942e-01] [0.00000000e+00 0.00000000e+00 9.20434942e-01] [1.44397236e-34 0.00000000e+00 5.79565058e-01] [5.79064435e-34 3.13767205e-34 7.95650580e-02] [3.33333333e-01 6.66666667e-01 4.35555590e-01] [6.66666667e-01 3.33333333e-01 9.35555590e-01] [6.66666667e-01 3.33333333e-01 5.64444410e-01] [3.33333333e-01 6.66666667e-01 6.44444105e-02] [5.80779082e-01 1.61558164e-01 2.50000000e-01] [8.38441836e-01 4.19220918e-01 2.50000000e-01] [5.80779082e-01 4.19220918e-01 2.50000000e-01] [4.19220918e-01 8.38441836e-01 7.50000000e-01] [1.61558164e-01 5.80779082e-01 7.50000000e-01] [4.19220918e-01 5.80779082e-01 7.50000000e-01] [9.18997656e-01 8.37995313e-01 2.50000000e-01] [1.62004687e-01 8.10023435e-02 2.50000000e-01] [9.18997656e-01 8.10023435e-02 2.50000000e-01] [8.10023435e-02 1.62004687e-01 7.50000000e-01] [8.37995313e-01 9.18997656e-01 7.50000000e-01] [8.10023435e-02 9.18997656e-01 7.50000000e-01] [5.59784872e-01 1.19569744e-01 6.76027692e-01] [8.80430256e-01 4.40215128e-01 6.76027692e-01] [5.59784872e-01 4.40215128e-01 6.76027692e-01] [4.40215128e-01 8.80430256e-01 1.76027692e-01] [1.19569744e-01 5.59784872e-01 1.76027692e-01] [4.40215128e-01 5.59784872e-01 1.76027692e-01] [1.19569744e-01 5.59784872e-01 3.23972308e-01] [4.40215128e-01 8.80430256e-01 3.23972308e-01] [4.40215128e-01 5.59784872e-01 3.23972308e-01] [8.80430256e-01 4.40215128e-01 8.23972308e-01] [5.59784872e-01 1.19569744e-01 8.23972308e-01] [5.59784872e-01 4.40215128e-01 8.23972308e-01] [7.57759542e-01 5.15519085e-01 1.32636801e-01] [4.84480915e-01 2.42240458e-01 1.32636801e-01] [7.57759542e-01 2.42240458e-01 1.32636801e-01] [2.42240458e-01 4.84480915e-01 6.32636801e-01] [5.15519085e-01 7.57759542e-01 6.32636801e-01] [2.42240458e-01 7.57759542e-01 6.32636801e-01] [5.15519085e-01 7.57759542e-01 8.67363199e-01] [2.42240458e-01 4.84480915e-01 8.67363199e-01] [2.42240458e-01 7.57759542e-01 8.67363199e-01] [4.84480915e-01 2.42240458e-01 3.67363199e-01] [7.57759542e-01 5.15519085e-01 3.67363199e-01] [7.57759542e-01 2.42240458e-01 3.67363199e-01] [3.10647160e-01 9.36601271e-01 6.66968664e-02] [6.33987287e-02 3.74045889e-01 6.66968664e-02] [6.25954111e-01 6.89352840e-01 6.66968664e-02] [6.89352840e-01 6.33987287e-02 5.66696866e-01] [9.36601271e-01 6.25954111e-01 5.66696866e-01] [3.74045889e-01 3.10647160e-01 5.66696866e-01] [9.36601271e-01 3.10647160e-01 9.33303134e-01] [3.74045889e-01 6.33987287e-02 9.33303134e-01] [6.89352840e-01 6.25954111e-01 9.33303134e-01] [6.33987287e-02 6.89352840e-01 4.33303134e-01] [6.25954111e-01 9.36601271e-01 4.33303134e-01] [3.10647160e-01 3.74045889e-01 4.33303134e-01] [6.89352840e-01 6.33987287e-02 9.33303134e-01] [9.36601271e-01 6.25954111e-01 9.33303134e-01] [3.74045889e-01 3.10647160e-01 9.33303134e-01] [3.10647160e-01 9.36601271e-01 4.33303134e-01] [6.33987287e-02 3.74045889e-01 4.33303134e-01] [6.25954111e-01 6.89352840e-01 4.33303134e-01] [6.33987287e-02 6.89352840e-01 6.66968664e-02] [6.25954111e-01 9.36601271e-01 6.66968664e-02] [3.10647160e-01 3.74045889e-01 6.66968664e-02] [9.36601271e-01 3.10647160e-01 5.66696866e-01] [3.74045889e-01 6.33987287e-02 5.66696866e-01] [6.89352840e-01 6.25954111e-01 5.66696866e-01]] cellpar = Cell([[22.63309002671711, 5.47461691622367e-17, 3.843589817288295e-37], [-11.316545013358555, 19.600830929277244, 5.689457445875508e-37], [4.369363491881846e-37, 2.2443785610603047e-36, 37.22818793467707]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.96128554e-27 -4.90299544e-11 -1.90389559e-48] [ 4.24611861e-11 2.45149772e-11 1.67303088e-48] [-4.24611861e-11 2.45149772e-11 2.30864717e-49] [-7.96128554e-27 4.90299544e-11 1.90389559e-48] [-4.24611861e-11 -2.45149772e-11 -1.67303088e-48] [ 4.24611861e-11 -2.45149772e-11 -2.30864717e-49] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.82809857e-14 -2.82809857e-14 -2.13351859e-88 1.70497791e-51 3.31925655e-52 -1.35649045e-29] energy per atom = 3.2653618371328133e-18 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0