element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] 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', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 15:35:51 192.612477 4.1983 BFGS: 1 15:35:52 191.822389 4.1791 BFGS: 2 15:35:52 191.043104 4.1612 BFGS: 3 15:35:52 190.274147 4.1435 BFGS: 4 15:35:52 189.514827 4.1263 BFGS: 5 15:35:52 188.764405 4.1095 BFGS: 6 15:35:52 188.022081 4.0933 BFGS: 7 15:35:52 187.287190 4.0771 BFGS: 8 15:35:52 186.559380 4.0610 BFGS: 9 15:35:52 185.838352 4.0450 BFGS: 10 15:35:52 185.123835 4.0289 BFGS: 11 15:35:52 184.415575 4.0131 BFGS: 12 15:35:52 183.713317 3.9975 BFGS: 13 15:35:52 183.016779 3.9820 BFGS: 14 15:35:52 182.325573 3.9664 BFGS: 15 15:35:52 181.639513 3.9511 BFGS: 16 15:35:52 180.958421 3.9361 BFGS: 17 15:35:52 180.282085 3.9216 BFGS: 18 15:35:52 179.610363 3.9071 BFGS: 19 15:35:52 178.943131 3.8926 BFGS: 20 15:35:52 178.280272 3.8782 BFGS: 21 15:35:52 177.621643 3.8642 BFGS: 22 15:35:52 176.967086 3.8502 BFGS: 23 15:35:52 176.316455 3.8368 BFGS: 24 15:35:52 175.669582 3.8235 BFGS: 25 15:35:52 175.026387 3.8103 BFGS: 26 15:35:52 174.386795 3.7971 BFGS: 27 15:35:52 173.750737 3.7839 BFGS: 28 15:35:52 173.118147 3.7708 BFGS: 29 15:35:53 172.488963 3.7576 BFGS: 30 15:35:53 171.863116 3.7447 BFGS: 31 15:35:53 171.240537 3.7317 BFGS: 32 15:35:53 170.621171 3.7188 BFGS: 33 15:35:53 170.004967 3.7060 BFGS: 34 15:35:53 169.391878 3.6931 BFGS: 35 15:35:53 168.781858 3.6803 BFGS: 36 15:35:53 168.174863 3.6675 BFGS: 37 15:35:53 167.570853 3.6547 BFGS: 38 15:35:53 166.969787 3.6420 BFGS: 39 15:35:53 166.371636 3.6293 BFGS: 40 15:35:53 165.776362 3.6166 BFGS: 41 15:35:53 165.183929 3.6040 BFGS: 42 15:35:53 164.594295 3.5916 BFGS: 43 15:35:53 164.007401 3.5793 BFGS: 44 15:35:53 163.423212 3.5671 BFGS: 45 15:35:53 162.841707 3.5550 BFGS: 46 15:35:53 162.262856 3.5429 BFGS: 47 15:35:53 161.686633 3.5308 BFGS: 48 15:35:53 161.112999 3.5189 BFGS: 49 15:35:53 160.541898 3.5071 BFGS: 50 15:35:53 159.973293 3.4956 BFGS: 51 15:35:53 159.407142 3.4842 BFGS: 52 15:35:53 158.843425 3.4727 BFGS: 53 15:35:53 158.282120 3.4614 BFGS: 54 15:35:53 157.723207 3.4500 BFGS: 55 15:35:53 157.166665 3.4387 BFGS: 56 15:35:53 156.612474 3.4274 BFGS: 57 15:35:53 156.060616 3.4162 BFGS: 58 15:35:53 155.511072 3.4050 BFGS: 59 15:35:53 154.963825 3.3938 BFGS: 60 15:35:53 154.418857 3.3826 BFGS: 61 15:35:53 153.876151 3.3715 BFGS: 62 15:35:53 153.335691 3.3604 BFGS: 63 15:35:53 152.797461 3.3493 BFGS: 64 15:35:53 152.261444 3.3383 BFGS: 65 15:35:54 151.727626 3.3273 BFGS: 66 15:35:54 151.195994 3.3164 BFGS: 67 15:35:54 150.666533 3.3055 BFGS: 68 15:35:54 150.139229 3.2946 BFGS: 69 15:35:54 149.614051 3.2840 BFGS: 70 15:35:54 149.090987 3.2734 BFGS: 71 15:35:54 148.570021 3.2629 BFGS: 72 15:35:54 148.051142 3.2523 BFGS: 73 15:35:54 147.534337 3.2418 BFGS: 74 15:35:54 147.019593 3.2313 BFGS: 75 15:35:54 146.506897 3.2209 BFGS: 76 15:35:54 145.996238 3.2105 BFGS: 77 15:35:54 145.487602 3.2001 BFGS: 78 15:35:54 144.980969 3.1900 BFGS: 79 15:35:54 144.476330 3.1798 BFGS: 80 15:35:54 143.973658 3.1699 BFGS: 81 15:35:54 143.472932 3.1601 BFGS: 82 15:35:54 142.974142 3.1502 BFGS: 83 15:35:54 142.477276 3.1404 BFGS: 84 15:35:54 141.982324 3.1306 BFGS: 85 15:35:54 141.489275 3.1209 BFGS: 86 15:35:54 140.998120 3.1112 BFGS: 87 15:35:54 140.508849 3.1015 BFGS: 88 15:35:54 140.021450 3.0918 BFGS: 89 15:35:54 139.535915 3.0822 BFGS: 90 15:35:54 139.052224 3.0727 BFGS: 91 15:35:54 138.570368 3.0633 BFGS: 92 15:35:54 138.090341 3.0539 BFGS: 93 15:35:54 137.612131 3.0446 BFGS: 94 15:35:54 137.135731 3.0352 BFGS: 95 15:35:54 136.661132 3.0259 BFGS: 96 15:35:54 136.188324 3.0166 BFGS: 97 15:35:54 135.717299 3.0074 BFGS: 98 15:35:54 135.248048 2.9981 BFGS: 99 15:35:54 134.780564 2.9889 BFGS: 100 15:35:55 134.314837 2.9797 BFGS: 101 15:35:55 133.850861 2.9705 BFGS: 102 15:35:55 133.388626 2.9613 BFGS: 103 15:35:55 132.928125 2.9522 BFGS: 104 15:35:55 132.469350 2.9431 BFGS: 105 15:35:55 132.012294 2.9340 BFGS: 106 15:35:55 131.556948 2.9249 BFGS: 107 15:35:55 131.103306 2.9159 BFGS: 108 15:35:55 130.651360 2.9069 BFGS: 109 15:35:55 130.201102 2.8979 BFGS: 110 15:35:55 129.752526 2.8889 BFGS: 111 15:35:55 129.305625 2.8799 BFGS: 112 15:35:55 128.860391 2.8710 BFGS: 113 15:35:55 128.416818 2.8621 BFGS: 114 15:35:55 127.974899 2.8532 BFGS: 115 15:35:56 127.534627 2.8443 BFGS: 116 15:35:56 127.095996 2.8355 BFGS: 117 15:35:56 126.658999 2.8266 BFGS: 118 15:35:56 126.223630 2.8178 BFGS: 119 15:35:56 125.789882 2.8090 BFGS: 120 15:35:56 125.357749 2.8003 BFGS: 121 15:35:56 124.927225 2.7915 BFGS: 122 15:35:56 124.498304 2.7828 BFGS: 123 15:35:56 124.070980 2.7741 BFGS: 124 15:35:56 123.645247 2.7654 BFGS: 125 15:35:57 123.221100 2.7567 BFGS: 126 15:35:57 122.798533 2.7481 BFGS: 127 15:35:57 122.377541 2.7395 BFGS: 128 15:35:57 121.958117 2.7309 BFGS: 129 15:35:57 121.540257 2.7223 BFGS: 130 15:35:57 121.123953 2.7137 BFGS: 131 15:35:57 120.709202 2.7052 BFGS: 132 15:35:58 120.295998 2.6967 BFGS: 133 15:35:58 119.884335 2.6882 BFGS: 134 15:35:58 119.474208 2.6797 BFGS: 135 15:35:58 119.065613 2.6712 BFGS: 136 15:35:58 118.658543 2.6628 BFGS: 137 15:35:58 118.252995 2.6544 BFGS: 138 15:35:58 117.848963 2.6460 BFGS: 139 15:35:58 117.446441 2.6376 BFGS: 140 15:35:58 117.045427 2.6292 BFGS: 141 15:35:58 116.645914 2.6209 BFGS: 142 15:35:58 116.247899 2.6125 BFGS: 143 15:35:58 115.851376 2.6042 BFGS: 144 15:35:58 115.456341 2.5960 BFGS: 145 15:35:59 115.062790 2.5877 BFGS: 146 15:35:59 114.670718 2.5794 BFGS: 147 15:35:59 114.280122 2.5712 BFGS: 148 15:35:59 113.890996 2.5630 BFGS: 149 15:35:59 113.503337 2.5548 BFGS: 150 15:35:59 113.117141 2.5466 BFGS: 151 15:35:59 112.732403 2.5385 BFGS: 152 15:35:59 112.349121 2.5303 BFGS: 153 15:35:59 111.967289 2.5222 BFGS: 154 15:35:59 111.586904 2.5141 BFGS: 155 15:35:59 111.207962 2.5060 BFGS: 156 15:35:59 110.830460 2.4980 BFGS: 157 15:35:59 110.454394 2.4899 BFGS: 158 15:35:59 110.079760 2.4819 BFGS: 159 15:36:00 109.706555 2.4739 BFGS: 160 15:36:00 109.334776 2.4659 BFGS: 161 15:36:00 108.964418 2.4579 BFGS: 162 15:36:00 108.595479 2.4500 BFGS: 163 15:36:00 108.227956 2.4420 BFGS: 164 15:36:00 107.861839 2.4342 BFGS: 165 15:36:00 107.497115 2.4264 BFGS: 166 15:36:00 107.133782 2.4185 BFGS: 167 15:36:00 106.771836 2.4107 BFGS: 168 15:36:00 106.411276 2.4030 BFGS: 169 15:36:00 106.052097 2.3952 BFGS: 170 15:36:00 105.694298 2.3875 BFGS: 171 15:36:00 105.337874 2.3797 BFGS: 172 15:36:00 104.982825 2.3720 BFGS: 173 15:36:01 104.629141 2.3643 BFGS: 174 15:36:01 104.276750 2.3567 BFGS: 175 15:36:01 103.925615 2.3491 BFGS: 176 15:36:01 103.575734 2.3416 BFGS: 177 15:36:01 103.227105 2.3340 BFGS: 178 15:36:01 102.879724 2.3264 BFGS: 179 15:36:01 102.533591 2.3189 BFGS: 180 15:36:01 102.188703 2.3114 BFGS: 181 15:36:01 101.845058 2.3039 BFGS: 182 15:36:01 101.502656 2.2964 BFGS: 183 15:36:01 101.161493 2.2889 BFGS: 184 15:36:02 100.821568 2.2815 BFGS: 185 15:36:02 100.482881 2.2740 BFGS: 186 15:36:02 100.145429 2.2666 BFGS: 187 15:36:02 99.809210 2.2592 BFGS: 188 15:36:02 99.474225 2.2518 BFGS: 189 15:36:02 99.140470 2.2444 BFGS: 190 15:36:02 98.807945 2.2371 BFGS: 191 15:36:02 98.476649 2.2297 BFGS: 192 15:36:02 98.146581 2.2224 BFGS: 193 15:36:02 97.817739 2.2151 BFGS: 194 15:36:02 97.490122 2.2078 BFGS: 195 15:36:03 97.163729 2.2005 BFGS: 196 15:36:03 96.838560 2.1932 BFGS: 197 15:36:03 96.514613 2.1860 BFGS: 198 15:36:03 96.191888 2.1787 BFGS: 199 15:36:03 95.870383 2.1715 BFGS: 200 15:36:03 95.550092 2.1643 BFGS: 201 15:36:03 95.230983 2.1571 BFGS: 202 15:36:03 94.913047 2.1499 BFGS: 203 15:36:03 94.596270 2.1429 BFGS: 204 15:36:03 94.280631 2.1359 BFGS: 205 15:36:03 93.966128 2.1289 BFGS: 206 15:36:03 93.652761 2.1219 BFGS: 207 15:36:03 93.340528 2.1149 BFGS: 208 15:36:03 93.029429 2.1079 BFGS: 209 15:36:04 92.719464 2.1010 BFGS: 210 15:36:04 92.410631 2.0940 BFGS: 211 15:36:04 92.102931 2.0871 BFGS: 212 15:36:04 91.796364 2.0802 BFGS: 213 15:36:04 91.490927 2.0733 BFGS: 214 15:36:04 91.186622 2.0665 BFGS: 215 15:36:04 90.883448 2.0596 BFGS: 216 15:36:04 90.581404 2.0528 BFGS: 217 15:36:04 90.280490 2.0460 BFGS: 218 15:36:05 89.980706 2.0392 BFGS: 219 15:36:05 89.682051 2.0324 BFGS: 220 15:36:05 89.384525 2.0256 BFGS: 221 15:36:05 89.088127 2.0188 BFGS: 222 15:36:05 88.792847 2.0122 BFGS: 223 15:36:05 88.498641 2.0057 BFGS: 224 15:36:05 88.205504 1.9992 BFGS: 225 15:36:05 87.913434 1.9927 BFGS: 226 15:36:05 87.622433 1.9862 BFGS: 227 15:36:06 87.332499 1.9798 BFGS: 228 15:36:06 87.043631 1.9733 BFGS: 229 15:36:06 86.755828 1.9669 BFGS: 230 15:36:06 86.469090 1.9605 BFGS: 231 15:36:06 86.183417 1.9541 BFGS: 232 15:36:06 85.898807 1.9477 BFGS: 233 15:36:06 85.615253 1.9413 BFGS: 234 15:36:06 85.332717 1.9351 BFGS: 235 15:36:07 85.051173 1.9290 BFGS: 236 15:36:07 84.770622 1.9229 BFGS: 237 15:36:07 84.491063 1.9168 BFGS: 238 15:36:07 84.212496 1.9106 BFGS: 239 15:36:07 83.934921 1.9046 BFGS: 240 15:36:07 83.658339 1.8985 BFGS: 241 15:36:07 83.382748 1.8924 BFGS: 242 15:36:07 83.108151 1.8864 BFGS: 243 15:36:07 82.834546 1.8803 BFGS: 244 15:36:07 82.561933 1.8743 BFGS: 245 15:36:07 82.290246 1.8685 BFGS: 246 15:36:07 82.019337 1.8627 BFGS: 247 15:36:08 81.749202 1.8570 BFGS: 248 15:36:08 81.479839 1.8512 BFGS: 249 15:36:08 81.211248 1.8455 BFGS: 250 15:36:08 80.943428 1.8398 BFGS: 251 15:36:08 80.676378 1.8341 BFGS: 252 15:36:08 80.410098 1.8284 BFGS: 253 15:36:08 80.144587 1.8227 BFGS: 254 15:36:08 79.879842 1.8171 BFGS: 255 15:36:08 79.615820 1.8116 BFGS: 256 15:36:08 79.352502 1.8061 BFGS: 257 15:36:08 79.089888 1.8007 BFGS: 258 15:36:09 78.827976 1.7952 BFGS: 259 15:36:09 78.566767 1.7898 BFGS: 260 15:36:09 78.306259 1.7844 BFGS: 261 15:36:09 78.046451 1.7789 BFGS: 262 15:36:09 77.787345 1.7735 BFGS: 263 15:36:09 77.528939 1.7681 BFGS: 264 15:36:09 77.271234 1.7627 BFGS: 265 15:36:09 77.014229 1.7574 BFGS: 266 15:36:09 76.757926 1.7520 BFGS: 267 15:36:09 76.502323 1.7466 BFGS: 268 15:36:09 76.247423 1.7413 BFGS: 269 15:36:09 75.993225 1.7359 BFGS: 270 15:36:09 75.739730 1.7306 BFGS: 271 15:36:09 75.486939 1.7253 BFGS: 272 15:36:09 75.234853 1.7200 BFGS: 273 15:36:09 74.983473 1.7147 BFGS: 274 15:36:09 74.732799 1.7094 BFGS: 275 15:36:09 74.482834 1.7041 BFGS: 276 15:36:09 74.233579 1.6988 BFGS: 277 15:36:09 73.985034 1.6936 BFGS: 278 15:36:09 73.737202 1.6883 BFGS: 279 15:36:09 73.490084 1.6831 BFGS: 280 15:36:09 73.243681 1.6778 BFGS: 281 15:36:09 72.997996 1.6726 BFGS: 282 15:36:09 72.753030 1.6674 BFGS: 283 15:36:09 72.508786 1.6622 BFGS: 284 15:36:09 72.265264 1.6570 BFGS: 285 15:36:09 72.022467 1.6518 BFGS: 286 15:36:09 71.780398 1.6466 BFGS: 287 15:36:09 71.539057 1.6415 BFGS: 288 15:36:09 71.298449 1.6363 BFGS: 289 15:36:10 71.058574 1.6312 BFGS: 290 15:36:10 70.819435 1.6260 BFGS: 291 15:36:10 70.581034 1.6209 BFGS: 292 15:36:10 70.343374 1.6158 BFGS: 293 15:36:10 70.106458 1.6107 BFGS: 294 15:36:10 69.870287 1.6056 BFGS: 295 15:36:10 69.634864 1.6005 BFGS: 296 15:36:10 69.400192 1.5954 BFGS: 297 15:36:10 69.166273 1.5903 BFGS: 298 15:36:10 68.933110 1.5853 BFGS: 299 15:36:10 68.700706 1.5802 BFGS: 300 15:36:10 68.469062 1.5752 BFGS: 301 15:36:10 68.238185 1.5701 BFGS: 302 15:36:10 68.008090 1.5651 BFGS: 303 15:36:10 67.778787 1.5601 BFGS: 304 15:36:10 67.550279 1.5551 BFGS: 305 15:36:10 67.322567 1.5502 BFGS: 306 15:36:10 67.095656 1.5454 BFGS: 307 15:36:10 66.869549 1.5405 BFGS: 308 15:36:10 66.644247 1.5357 BFGS: 309 15:36:10 66.419753 1.5308 BFGS: 310 15:36:10 66.196069 1.5260 BFGS: 311 15:36:10 65.973197 1.5212 BFGS: 312 15:36:10 65.751139 1.5163 BFGS: 313 15:36:10 65.529898 1.5115 BFGS: 314 15:36:10 65.309476 1.5067 BFGS: 315 15:36:10 65.089874 1.5019 BFGS: 316 15:36:10 64.871094 1.4971 BFGS: 317 15:36:10 64.653139 1.4923 BFGS: 318 15:36:10 64.436010 1.4876 BFGS: 319 15:36:10 64.219709 1.4828 BFGS: 320 15:36:10 64.004238 1.4780 BFGS: 321 15:36:10 63.789598 1.4733 BFGS: 322 15:36:10 63.575790 1.4685 BFGS: 323 15:36:10 63.362816 1.4638 BFGS: 324 15:36:10 63.150678 1.4591 BFGS: 325 15:36:10 62.939378 1.4544 BFGS: 326 15:36:10 62.728913 1.4498 BFGS: 327 15:36:11 62.519273 1.4453 BFGS: 328 15:36:11 62.310462 1.4407 BFGS: 329 15:36:11 62.102474 1.4363 BFGS: 330 15:36:11 61.895300 1.4319 BFGS: 331 15:36:11 61.688943 1.4275 BFGS: 332 15:36:11 61.483401 1.4231 BFGS: 333 15:36:11 61.278673 1.4189 BFGS: 334 15:36:11 61.074742 1.4148 BFGS: 335 15:36:11 60.871606 1.4107 BFGS: 336 15:36:11 60.669246 1.4068 BFGS: 337 15:36:11 60.467652 1.4028 BFGS: 338 15:36:11 60.266823 1.3989 BFGS: 339 15:36:11 60.066753 1.3951 BFGS: 340 15:36:11 59.867426 1.3914 BFGS: 341 15:36:11 59.668839 1.3877 BFGS: 342 15:36:11 59.470981 1.3839 BFGS: 343 15:36:11 59.273847 1.3802 BFGS: 344 15:36:11 59.077436 1.3765 BFGS: 345 15:36:11 58.881749 1.3728 BFGS: 346 15:36:11 58.686785 1.3692 BFGS: 347 15:36:12 58.492543 1.3655 BFGS: 348 15:36:12 58.299024 1.3618 BFGS: 349 15:36:12 58.106226 1.3582 BFGS: 350 15:36:12 57.914151 1.3546 BFGS: 351 15:36:12 57.722799 1.3509 BFGS: 352 15:36:12 57.532164 1.3474 BFGS: 353 15:36:12 57.342244 1.3438 BFGS: 354 15:36:12 57.153039 1.3402 BFGS: 355 15:36:12 56.964549 1.3367 BFGS: 356 15:36:12 56.776773 1.3331 BFGS: 357 15:36:12 56.589711 1.3296 BFGS: 358 15:36:12 56.403361 1.3260 BFGS: 359 15:36:12 56.217722 1.3225 BFGS: 360 15:36:12 56.032795 1.3190 BFGS: 361 15:36:12 55.848574 1.3155 BFGS: 362 15:36:12 55.665054 1.3120 BFGS: 363 15:36:12 55.482234 1.3086 BFGS: 364 15:36:12 55.300113 1.3051 BFGS: 365 15:36:12 55.118689 1.3017 BFGS: 366 15:36:13 54.937961 1.2983 BFGS: 367 15:36:13 54.757927 1.2948 BFGS: 368 15:36:13 54.578585 1.2914 BFGS: 369 15:36:13 54.399934 1.2880 BFGS: 370 15:36:13 54.221971 1.2846 BFGS: 371 15:36:13 54.044694 1.2811 BFGS: 372 15:36:13 53.868102 1.2777 BFGS: 373 15:36:13 53.692192 1.2743 BFGS: 374 15:36:13 53.516963 1.2709 BFGS: 375 15:36:13 53.342412 1.2675 BFGS: 376 15:36:13 53.168537 1.2641 BFGS: 377 15:36:13 52.995335 1.2607 BFGS: 378 15:36:13 52.822805 1.2573 BFGS: 379 15:36:13 52.650944 1.2540 BFGS: 380 15:36:14 52.479749 1.2506 BFGS: 381 15:36:14 52.309218 1.2472 BFGS: 382 15:36:14 52.139348 1.2438 BFGS: 383 15:36:14 51.970137 1.2405 BFGS: 384 15:36:14 51.801583 1.2371 BFGS: 385 15:36:14 51.633682 1.2337 BFGS: 386 15:36:14 51.466432 1.2304 BFGS: 387 15:36:14 51.299830 1.2270 BFGS: 388 15:36:14 51.133873 1.2237 BFGS: 389 15:36:14 50.968557 1.2204 BFGS: 390 15:36:14 50.803877 1.2171 BFGS: 391 15:36:14 50.639818 1.2139 BFGS: 392 15:36:15 50.476365 1.2107 BFGS: 393 15:36:15 50.313515 1.2075 BFGS: 394 15:36:15 50.151261 1.2044 BFGS: 395 15:36:15 49.989588 1.2013 BFGS: 396 15:36:15 49.828494 1.1982 BFGS: 397 15:36:15 49.667976 1.1951 BFGS: 398 15:36:15 49.508032 1.1920 BFGS: 399 15:36:15 49.348657 1.1889 BFGS: 400 15:36:15 49.189851 1.1858 BFGS: 401 15:36:15 49.031609 1.1827 BFGS: 402 15:36:15 48.873929 1.1796 BFGS: 403 15:36:15 48.716808 1.1766 BFGS: 404 15:36:15 48.560243 1.1735 BFGS: 405 15:36:15 48.404232 1.1704 BFGS: 406 15:36:15 48.248772 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BFGS: 1465 15:36:55 0.463343 0.0280 BFGS: 1466 15:36:55 0.460621 0.0280 BFGS: 1467 15:36:55 0.457907 0.0279 BFGS: 1468 15:36:55 0.455199 0.0279 BFGS: 1469 15:36:55 0.452498 0.0278 BFGS: 1470 15:36:55 0.449804 0.0277 BFGS: 1471 15:36:55 0.447116 0.0277 BFGS: 1472 15:36:55 0.444435 0.0276 BFGS: 1473 15:36:55 0.441762 0.0275 BFGS: 1474 15:36:55 0.439095 0.0275 BFGS: 1475 15:36:55 0.436434 0.0274 BFGS: 1476 15:36:55 0.433781 0.0273 BFGS: 1477 15:36:55 0.431135 0.0273 BFGS: 1478 15:36:55 0.428495 0.0272 BFGS: 1479 15:36:55 0.425862 0.0271 BFGS: 1480 15:36:55 0.423236 0.0271 BFGS: 1481 15:36:55 0.420617 0.0270 BFGS: 1482 15:36:55 0.418005 0.0269 BFGS: 1483 15:36:55 0.415399 0.0269 BFGS: 1484 15:36:56 0.412801 0.0268 BFGS: 1485 15:36:56 0.410209 0.0267 BFGS: 1486 15:36:56 0.407624 0.0267 BFGS: 1487 15:36:56 0.405046 0.0266 BFGS: 1488 15:36:56 0.402475 0.0265 BFGS: 1489 15:36:56 0.399911 0.0265 BFGS: 1490 15:36:56 0.397353 0.0264 BFGS: 1491 15:36:56 0.394803 0.0263 BFGS: 1492 15:36:56 0.392259 0.0263 BFGS: 1493 15:36:56 0.389722 0.0262 BFGS: 1494 15:36:56 0.387192 0.0261 BFGS: 1495 15:36:56 0.384669 0.0260 BFGS: 1496 15:36:56 0.382153 0.0260 BFGS: 1497 15:36:56 0.379644 0.0259 BFGS: 1498 15:36:56 0.377142 0.0258 BFGS: 1499 15:36:56 0.374647 0.0258 BFGS: 1500 15:36:56 0.372159 0.0257 BFGS: 1501 15:36:56 0.369677 0.0256 BFGS: 1502 15:36:56 0.367203 0.0256 BFGS: 1503 15:36:56 0.364735 0.0255 BFGS: 1504 15:36:56 0.362275 0.0254 BFGS: 1505 15:36:56 0.359821 0.0253 BFGS: 1506 15:36:56 0.357375 0.0253 BFGS: 1507 15:36:56 0.354935 0.0252 BFGS: 1508 15:36:56 0.352502 0.0251 BFGS: 1509 15:36:56 0.350077 0.0251 BFGS: 1510 15:36:56 0.347658 0.0250 BFGS: 1511 15:36:56 0.345246 0.0249 BFGS: 1512 15:36:56 0.342842 0.0248 BFGS: 1513 15:36:56 0.340444 0.0248 BFGS: 1514 15:36:56 0.338054 0.0247 BFGS: 1515 15:36:56 0.335670 0.0246 BFGS: 1516 15:36:56 0.333293 0.0246 BFGS: 1517 15:36:56 0.330924 0.0245 BFGS: 1518 15:36:56 0.328562 0.0244 BFGS: 1519 15:36:56 0.326206 0.0243 BFGS: 1520 15:36:56 0.323858 0.0243 BFGS: 1521 15:36:56 0.321517 0.0242 BFGS: 1522 15:36:56 0.319183 0.0241 BFGS: 1523 15:36:56 0.316856 0.0240 BFGS: 1524 15:36:56 0.314536 0.0240 BFGS: 1525 15:36:56 0.312224 0.0239 BFGS: 1526 15:36:56 0.309918 0.0238 BFGS: 1527 15:36:56 0.307620 0.0237 BFGS: 1528 15:36:56 0.305328 0.0237 BFGS: 1529 15:36:56 0.303044 0.0237 BFGS: 1530 15:36:56 0.300767 0.0237 BFGS: 1531 15:36:56 0.298498 0.0237 BFGS: 1532 15:36:56 0.296235 0.0238 BFGS: 1533 15:36:56 0.293980 0.0238 BFGS: 1534 15:36:56 0.291732 0.0238 BFGS: 1535 15:36:56 0.289491 0.0238 BFGS: 1536 15:36:56 0.287257 0.0238 BFGS: 1537 15:36:56 0.285031 0.0238 BFGS: 1538 15:36:56 0.282812 0.0238 BFGS: 1539 15:36:56 0.280600 0.0238 BFGS: 1540 15:36:56 0.278395 0.0238 BFGS: 1541 15:36:56 0.276198 0.0239 BFGS: 1542 15:36:56 0.274008 0.0239 BFGS: 1543 15:36:56 0.271825 0.0239 BFGS: 1544 15:36:56 0.269650 0.0239 BFGS: 1545 15:36:56 0.267482 0.0239 BFGS: 1546 15:36:56 0.265321 0.0239 BFGS: 1547 15:36:56 0.263168 0.0239 BFGS: 1548 15:36:56 0.261022 0.0239 BFGS: 1549 15:36:56 0.258884 0.0239 BFGS: 1550 15:36:56 0.256753 0.0239 BFGS: 1551 15:36:56 0.254629 0.0239 BFGS: 1552 15:36:56 0.252513 0.0239 BFGS: 1553 15:36:56 0.250404 0.0239 BFGS: 1554 15:36:56 0.248303 0.0239 BFGS: 1555 15:36:56 0.246209 0.0239 BFGS: 1556 15:36:56 0.244122 0.0239 BFGS: 1557 15:36:56 0.242044 0.0239 BFGS: 1558 15:36:56 0.239972 0.0239 BFGS: 1559 15:36:56 0.237908 0.0239 BFGS: 1560 15:36:56 0.235852 0.0239 BFGS: 1561 15:36:57 0.233803 0.0239 BFGS: 1562 15:36:57 0.231762 0.0239 BFGS: 1563 15:36:57 0.229729 0.0239 BFGS: 1564 15:36:57 0.227703 0.0239 BFGS: 1565 15:36:57 0.225684 0.0239 BFGS: 1566 15:36:57 0.223673 0.0239 BFGS: 1567 15:36:57 0.221670 0.0238 BFGS: 1568 15:36:57 0.219675 0.0238 BFGS: 1569 15:36:57 0.217687 0.0238 BFGS: 1570 15:36:57 0.215707 0.0238 BFGS: 1571 15:36:57 0.213734 0.0238 BFGS: 1572 15:36:57 0.211770 0.0238 BFGS: 1573 15:36:57 0.209813 0.0238 BFGS: 1574 15:36:57 0.207864 0.0238 BFGS: 1575 15:36:57 0.205922 0.0237 BFGS: 1576 15:36:57 0.203988 0.0237 BFGS: 1577 15:36:57 0.202063 0.0237 BFGS: 1578 15:36:57 0.200144 0.0237 BFGS: 1579 15:36:57 0.198234 0.0237 BFGS: 1580 15:36:57 0.196332 0.0236 BFGS: 1581 15:36:57 0.194437 0.0236 BFGS: 1582 15:36:57 0.192551 0.0236 BFGS: 1583 15:36:57 0.190672 0.0236 BFGS: 1584 15:36:57 0.188801 0.0236 BFGS: 1585 15:36:57 0.186938 0.0235 BFGS: 1586 15:36:57 0.185083 0.0235 BFGS: 1587 15:36:57 0.183236 0.0235 BFGS: 1588 15:36:57 0.181397 0.0235 BFGS: 1589 15:36:57 0.179566 0.0234 BFGS: 1590 15:36:57 0.177743 0.0234 BFGS: 1591 15:36:57 0.175928 0.0234 BFGS: 1592 15:36:57 0.174121 0.0233 BFGS: 1593 15:36:57 0.172322 0.0233 BFGS: 1594 15:36:57 0.170531 0.0233 BFGS: 1595 15:36:57 0.168749 0.0233 BFGS: 1596 15:36:57 0.166974 0.0232 BFGS: 1597 15:36:57 0.165208 0.0232 BFGS: 1598 15:36:57 0.163449 0.0231 BFGS: 1599 15:36:57 0.161699 0.0231 BFGS: 1600 15:36:57 0.159957 0.0231 BFGS: 1601 15:36:57 0.158224 0.0230 BFGS: 1602 15:36:57 0.156498 0.0230 BFGS: 1603 15:36:57 0.154781 0.0230 BFGS: 1604 15:36:57 0.153072 0.0229 BFGS: 1605 15:36:57 0.151371 0.0229 BFGS: 1606 15:36:57 0.149679 0.0228 BFGS: 1607 15:36:57 0.147995 0.0228 BFGS: 1608 15:36:57 0.146319 0.0227 BFGS: 1609 15:36:57 0.144652 0.0227 BFGS: 1610 15:36:57 0.142993 0.0227 BFGS: 1611 15:36:57 0.141342 0.0226 BFGS: 1612 15:36:57 0.139700 0.0226 BFGS: 1613 15:36:57 0.138066 0.0225 BFGS: 1614 15:36:57 0.136441 0.0225 BFGS: 1615 15:36:57 0.134824 0.0224 BFGS: 1616 15:36:57 0.133216 0.0224 BFGS: 1617 15:36:57 0.131616 0.0223 BFGS: 1618 15:36:57 0.130025 0.0223 BFGS: 1619 15:36:57 0.128442 0.0222 BFGS: 1620 15:36:57 0.126868 0.0221 BFGS: 1621 15:36:57 0.125303 0.0221 BFGS: 1622 15:36:57 0.123746 0.0220 BFGS: 1623 15:36:57 0.122198 0.0220 BFGS: 1624 15:36:57 0.120658 0.0219 BFGS: 1625 15:36:57 0.119127 0.0218 BFGS: 1626 15:36:57 0.117605 0.0218 BFGS: 1627 15:36:57 0.116091 0.0217 BFGS: 1628 15:36:57 0.114587 0.0217 BFGS: 1629 15:36:57 0.113091 0.0216 BFGS: 1630 15:36:57 0.111603 0.0215 BFGS: 1631 15:36:57 0.110125 0.0215 BFGS: 1632 15:36:57 0.108655 0.0214 BFGS: 1633 15:36:57 0.107195 0.0213 BFGS: 1634 15:36:57 0.105743 0.0213 BFGS: 1635 15:36:58 0.104300 0.0212 BFGS: 1636 15:36:58 0.102866 0.0211 BFGS: 1637 15:36:58 0.101441 0.0210 BFGS: 1638 15:36:58 0.100024 0.0210 BFGS: 1639 15:36:58 0.098617 0.0209 BFGS: 1640 15:36:58 0.097219 0.0208 BFGS: 1641 15:36:58 0.095830 0.0207 BFGS: 1642 15:36:58 0.094449 0.0207 BFGS: 1643 15:36:58 0.093078 0.0206 BFGS: 1644 15:36:58 0.091716 0.0205 BFGS: 1645 15:36:58 0.090363 0.0204 BFGS: 1646 15:36:58 0.089019 0.0203 BFGS: 1647 15:36:58 0.087685 0.0202 BFGS: 1648 15:36:58 0.086359 0.0202 BFGS: 1649 15:36:58 0.085043 0.0201 BFGS: 1650 15:36:58 0.083735 0.0200 BFGS: 1651 15:36:58 0.082437 0.0199 BFGS: 1652 15:36:58 0.081149 0.0198 BFGS: 1653 15:36:58 0.079869 0.0197 BFGS: 1654 15:36:58 0.078599 0.0196 BFGS: 1655 15:36:58 0.077338 0.0195 BFGS: 1656 15:36:58 0.076087 0.0194 BFGS: 1657 15:36:58 0.074845 0.0194 BFGS: 1658 15:36:58 0.073612 0.0193 BFGS: 1659 15:36:58 0.072389 0.0192 BFGS: 1660 15:36:58 0.071175 0.0191 BFGS: 1661 15:36:58 0.069970 0.0190 BFGS: 1662 15:36:58 0.068775 0.0189 BFGS: 1663 15:36:58 0.067589 0.0188 BFGS: 1664 15:36:58 0.066413 0.0187 BFGS: 1665 15:36:58 0.065247 0.0186 BFGS: 1666 15:36:58 0.064090 0.0185 BFGS: 1667 15:36:58 0.062943 0.0184 BFGS: 1668 15:36:58 0.061805 0.0182 BFGS: 1669 15:36:58 0.060677 0.0181 BFGS: 1670 15:36:58 0.059558 0.0180 BFGS: 1671 15:36:58 0.058449 0.0179 BFGS: 1672 15:36:58 0.057350 0.0178 BFGS: 1673 15:36:58 0.056261 0.0177 BFGS: 1674 15:36:58 0.055181 0.0176 BFGS: 1675 15:36:59 0.054111 0.0175 BFGS: 1676 15:36:59 0.053051 0.0174 BFGS: 1677 15:36:59 0.052000 0.0172 BFGS: 1678 15:36:59 0.050960 0.0171 BFGS: 1679 15:36:59 0.049929 0.0170 BFGS: 1680 15:36:59 0.048908 0.0169 BFGS: 1681 15:36:59 0.047897 0.0168 BFGS: 1682 15:36:59 0.046896 0.0166 BFGS: 1683 15:36:59 0.045905 0.0165 BFGS: 1684 15:36:59 0.044924 0.0164 BFGS: 1685 15:36:59 0.043952 0.0163 BFGS: 1686 15:36:59 0.042991 0.0162 BFGS: 1687 15:36:59 0.042040 0.0160 BFGS: 1688 15:36:59 0.041099 0.0159 BFGS: 1689 15:36:59 0.040168 0.0158 BFGS: 1690 15:36:59 0.039246 0.0156 BFGS: 1691 15:36:59 0.038336 0.0155 BFGS: 1692 15:36:59 0.037435 0.0154 BFGS: 1693 15:36:59 0.036544 0.0152 BFGS: 1694 15:36:59 0.035664 0.0151 BFGS: 1695 15:36:59 0.034793 0.0150 BFGS: 1696 15:37:00 0.033933 0.0148 BFGS: 1697 15:37:00 0.033083 0.0147 BFGS: 1698 15:37:00 0.032244 0.0146 BFGS: 1699 15:37:00 0.031414 0.0144 BFGS: 1700 15:37:00 0.030595 0.0143 BFGS: 1701 15:37:00 0.029787 0.0141 BFGS: 1702 15:37:00 0.028988 0.0140 BFGS: 1703 15:37:00 0.028200 0.0139 BFGS: 1704 15:37:00 0.027423 0.0137 BFGS: 1705 15:37:00 0.026656 0.0136 BFGS: 1706 15:37:00 0.025899 0.0134 BFGS: 1707 15:37:00 0.025153 0.0133 BFGS: 1708 15:37:00 0.024417 0.0131 BFGS: 1709 15:37:00 0.023691 0.0130 BFGS: 1710 15:37:00 0.022977 0.0128 BFGS: 1711 15:37:00 0.022272 0.0127 BFGS: 1712 15:37:00 0.021579 0.0125 BFGS: 1713 15:37:00 0.020896 0.0124 BFGS: 1714 15:37:00 0.020223 0.0122 BFGS: 1715 15:37:00 0.019561 0.0121 BFGS: 1716 15:37:00 0.018910 0.0119 BFGS: 1717 15:37:00 0.018269 0.0117 BFGS: 1718 15:37:00 0.017639 0.0116 BFGS: 1719 15:37:00 0.017020 0.0114 BFGS: 1720 15:37:01 0.016412 0.0113 BFGS: 1721 15:37:01 0.015814 0.0111 BFGS: 1722 15:37:01 0.015227 0.0109 BFGS: 1723 15:37:01 0.014651 0.0108 BFGS: 1724 15:37:01 0.014086 0.0106 BFGS: 1725 15:37:01 0.013531 0.0104 BFGS: 1726 15:37:01 0.012988 0.0103 BFGS: 1727 15:37:01 0.012455 0.0101 BFGS: 1728 15:37:01 0.011933 0.0100 BFGS: 1729 15:37:01 0.011422 0.0098 BFGS: 1730 15:37:01 0.010922 0.0096 BFGS: 1731 15:37:01 0.010433 0.0094 BFGS: 1732 15:37:01 0.009955 0.0093 BFGS: 1733 15:37:01 0.009488 0.0091 BFGS: 1734 15:37:01 0.009031 0.0089 BFGS: 1735 15:37:01 0.008586 0.0088 BFGS: 1736 15:37:01 0.008152 0.0086 BFGS: 1737 15:37:01 0.007729 0.0084 BFGS: 1738 15:37:01 0.007318 0.0082 BFGS: 1739 15:37:01 0.006917 0.0081 BFGS: 1740 15:37:01 0.006527 0.0079 BFGS: 1741 15:37:01 0.006149 0.0077 BFGS: 1742 15:37:01 0.005781 0.0075 BFGS: 1743 15:37:02 0.005425 0.0074 BFGS: 1744 15:37:02 0.005080 0.0072 BFGS: 1745 15:37:02 0.004747 0.0070 BFGS: 1746 15:37:02 0.004424 0.0068 BFGS: 1747 15:37:02 0.004113 0.0066 BFGS: 1748 15:37:02 0.003813 0.0065 BFGS: 1749 15:37:02 0.003525 0.0063 BFGS: 1750 15:37:02 0.003247 0.0061 BFGS: 1751 15:37:02 0.002981 0.0059 BFGS: 1752 15:37:02 0.002727 0.0058 BFGS: 1753 15:37:02 0.002483 0.0056 BFGS: 1754 15:37:02 0.002252 0.0054 BFGS: 1755 15:37:02 0.002031 0.0052 BFGS: 1756 15:37:02 0.001822 0.0050 BFGS: 1757 15:37:02 0.001625 0.0049 BFGS: 1758 15:37:02 0.001438 0.0047 BFGS: 1759 15:37:02 0.001264 0.0045 BFGS: 1760 15:37:02 0.001100 0.0044 BFGS: 1761 15:37:02 0.000949 0.0042 BFGS: 1762 15:37:02 0.000808 0.0040 BFGS: 1763 15:37:02 0.000680 0.0039 BFGS: 1764 15:37:02 0.000563 0.0037 BFGS: 1765 15:37:02 0.000457 0.0035 BFGS: 1766 15:37:02 0.000363 0.0034 BFGS: 1767 15:37:02 0.000280 0.0032 BFGS: 1768 15:37:02 0.000209 0.0031 BFGS: 1769 15:37:02 0.000150 0.0030 BFGS: 1770 15:37:02 0.000102 0.0028 BFGS: 1771 15:37:02 0.000066 0.0026 BFGS: 1772 15:37:02 0.000038 0.0020 BFGS: 1773 15:37:02 0.000019 0.0014 BFGS: 1774 15:37:02 0.000008 0.0011 BFGS: 1775 15:37:02 0.000004 0.0009 BFGS: 1776 15:37:02 0.000002 0.0005 BFGS: 1777 15:37:02 0.000000 0.0001 BFGS: 1778 15:37:02 0.000000 0.0000 BFGS: 1779 15:37:02 0.000000 0.0000 Minimization converged after 1779 steps. Maximum force component: 9.281491400531645e-12 eV/Angstrom Maximum stress component: 7.59306373921466e-15 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'] basis = [[3.33333330e-01 6.66666670e-01 4.82410379e-01] [6.66666663e-01 3.33333337e-01 5.17589621e-01] [3.33333330e-01 6.66666670e-01 6.95947298e-01] [6.66666663e-01 3.33333337e-01 3.04052702e-01] [2.10682897e-01 7.89317103e-01 3.45828054e-01] [2.10682897e-01 4.21365805e-01 3.45828054e-01] [5.78634195e-01 7.89317103e-01 3.45828054e-01] [7.89317096e-01 2.10682904e-01 6.54171946e-01] [4.21365798e-01 2.10682904e-01 6.54171946e-01] [7.89317096e-01 5.78634202e-01 6.54171946e-01] [1.19085753e-01 8.80914247e-01 5.23573820e-01] [1.19085753e-01 2.38171515e-01 5.23573820e-01] [7.61828485e-01 8.80914247e-01 5.23573820e-01] [8.80914241e-01 1.19085759e-01 4.76426180e-01] [2.38171508e-01 1.19085759e-01 4.76426180e-01] [8.80914241e-01 7.61828492e-01 4.76426180e-01] [2.59589980e-01 7.40410020e-01 1.46108990e-01] [2.59589980e-01 5.19179970e-01 1.46108990e-01] [4.80820030e-01 7.40410020e-01 1.46108990e-01] [7.40410013e-01 2.59589987e-01 8.53891010e-01] [5.19179963e-01 2.59589987e-01 8.53891010e-01] [7.40410013e-01 4.80820037e-01 8.53891010e-01] [6.76308325e-01 7.38497057e-02 3.41230427e-01] [9.26150294e-01 6.02458629e-01 3.41230427e-01] [3.97541371e-01 3.23691675e-01 3.41230427e-01] [7.38496990e-02 6.76308332e-01 6.58769573e-01] [6.02458623e-01 9.26150301e-01 6.58769573e-01] [3.23691668e-01 3.97541377e-01 6.58769573e-01] [3.23691668e-01 9.26150301e-01 6.58769573e-01] [7.38496990e-02 3.97541377e-01 6.58769573e-01] [6.02458623e-01 6.76308332e-01 6.58769573e-01] [9.26150294e-01 3.23691675e-01 3.41230427e-01] [3.97541371e-01 7.38497057e-02 3.41230427e-01] [6.76308325e-01 6.02458629e-01 3.41230427e-01] [7.07164637e-01 7.08027892e-01 1.64781315e-01] [2.91972108e-01 9.99136755e-01 1.64781315e-01] [8.63245059e-04 2.92835363e-01 1.64781315e-01] [7.08027885e-01 7.07164643e-01 8.35218685e-01] [9.99136748e-01 2.91972115e-01 8.35218685e-01] [2.92835357e-01 8.63251726e-04 8.35218685e-01] [2.92835357e-01 2.91972115e-01 8.35218685e-01] [7.08027885e-01 8.63251726e-04 8.35218685e-01] [9.99136748e-01 7.07164643e-01 8.35218685e-01] [2.91972108e-01 2.92835363e-01 1.64781315e-01] [8.63245059e-04 7.08027892e-01 1.64781315e-01] [7.07164637e-01 9.99136755e-01 1.64781315e-01] [5.50307753e-01 8.83754282e-01 9.71199493e-01] [1.16245718e-01 6.66553481e-01 9.71199493e-01] [3.33446519e-01 4.49692247e-01 9.71199493e-01] [8.83754276e-01 5.50307760e-01 2.88005075e-02] [6.66553474e-01 1.16245724e-01 2.88005075e-02] [4.49692240e-01 3.33446526e-01 2.88005075e-02] [4.49692240e-01 1.16245724e-01 2.88005075e-02] [8.83754276e-01 3.33446526e-01 2.88005075e-02] [6.66553474e-01 5.50307760e-01 2.88005075e-02] [1.16245718e-01 4.49692247e-01 9.71199493e-01] [3.33446519e-01 8.83754282e-01 9.71199493e-01] [5.50307753e-01 6.66553481e-01 9.71199493e-01]] cellpar = Cell([[25.361840425877265, -2.1358091461337941e-16, 8.025332136181645e-37], [-12.680920212938632, 21.96399809553686, 9.164144250914515e-37], [6.853267361413383e-37, 3.624140171798664e-36, 36.206993953800215]]) 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] [ 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] [ 9.28149140e-12 -7.81626802e-29 2.93697342e-49] [-4.64074570e-12 8.03800734e-12 3.35373635e-49] [-4.64074570e-12 -8.03800734e-12 -6.29070977e-49] [-4.64074570e-12 8.03800734e-12 3.35373635e-49] [ 9.28149140e-12 -7.81626802e-29 2.93697342e-49] [-4.64074570e-12 -8.03800734e-12 -6.29070977e-49] [-9.28149140e-12 7.81626802e-29 -2.93697342e-49] [ 4.64074570e-12 -8.03800734e-12 -3.35373635e-49] [ 4.64074570e-12 8.03800734e-12 6.29070977e-49] [ 4.64074570e-12 -8.03800734e-12 -3.35373635e-49] [-9.28149140e-12 7.81626802e-29 -2.93697342e-49] [ 4.64074570e-12 8.03800734e-12 6.29070977e-49]] stress = [-7.59306374e-15 -7.59306374e-15 -1.57591180e-88 7.60027948e-52 1.43721669e-52 1.89202871e-30] energy per atom = 3.828355257328126e-18 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0