element(s): ['Si'] AFLOW prototype label: A_mC164_15_e20f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5153', '0.59626185', '0.38807304', '85.6678', '0.5018589', '0.68877825', '0.96352682', '0.39618647', '0.85290647', '0.066655781', '0.19885487', '0.85161909', '0.93394953', '0.32543919', '0.90872025', '0.95961914', '0.50215183', '0.39194115', '0.3160815', '0.19689941', '0.45947298', '0.2475486', '0.3176402', '0.2268061', '0.13306616', '0.35835738', '0.74433636', '0.76915545', '0.24636872', '0.32359862', '0.22635453', '0.12155393', '0.30617288', '0.092719903', '0.23378721', '0.44585184', '0.099109512', '0.39907312', '0.76670646', '0.88208696', '0.40378522', '0.46313645', '0.74291846', '0.18744694', '0.52487726', '0.65186183', '0.50503416', '0.39433722', '0.67549036', '0.32193311', '0.43434955', '0.610825', '0.50714113', '0.55091352', '0.89443078', '0.35966828', '0.33102234', '0.78459971', '0.3807846', '0.36635198', '0.90960313', '0.26587063', '0.36114403', '0.039715317', '0.39377295'] model name: ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.4981411 0.25 ] [0.31122175 0.96352682 0.60381353] [0.14709353 0.06665578 0.80114513] [0.14838091 0.93394953 0.67456081] [0.09127975 0.95961914 0.49784817] [0.60805885 0.3160815 0.80310059] [0.54052702 0.2475486 0.6823598 ] [0.7731939 0.13306616 0.64164262] [0.25566364 0.76915545 0.75363128] [0.67640138 0.22635453 0.87844607] [0.69382712 0.0927199 0.76621279] [0.55414816 0.09910951 0.60092688] [0.23329354 0.88208696 0.59621478] [0.53686355 0.74291846 0.81255306] [0.47512274 0.65186183 0.49496584] [0.60566278 0.67549036 0.67806689] [0.56565045 0.610825 0.49285887] [0.44908648 0.89443078 0.64033172] [0.66897766 0.78459971 0.6192154 ] [0.63364802 0.90960313 0.73412937] [0.63885597 0.03971532 0.60622705]] spacegroup = 15 cell = [[25.5153, 0, 0], [0, 15.2138, 0], [0.74797334784504, 0, 9.8735089563394]] ========================================= Step Time Energy fmax BFGS: 0 02:27:14 -734.882600 0.9771 BFGS: 1 02:27:14 -733.385058 0.7623 BFGS: 2 02:27:14 -735.313539 0.4180 BFGS: 3 02:27:15 -733.720646 0.5772 BFGS: 4 02:27:15 -735.511867 0.5257 BFGS: 5 02:27:16 -735.574217 0.8734 BFGS: 6 02:27:16 -737.273516 0.4194 BFGS: 7 02:27:17 -735.578265 0.5667 BFGS: 8 02:27:18 -737.337041 0.2531 BFGS: 9 02:27:19 -735.666718 0.5463 BFGS: 10 02:27:21 -735.707415 0.5923 BFGS: 11 02:27:22 -737.405418 0.2507 BFGS: 12 02:27:22 -737.433098 0.2490 BFGS: 13 02:27:23 -737.484552 0.2496 BFGS: 14 02:27:24 -737.509372 0.3221 BFGS: 15 02:27:25 -737.527897 0.3409 BFGS: 16 02:27:26 -735.894059 0.6182 BFGS: 17 02:27:27 -735.912816 0.6129 BFGS: 18 02:27:28 -737.603934 0.2374 BFGS: 19 02:27:30 -737.628401 0.1972 BFGS: 20 02:27:31 -737.650702 0.1876 BFGS: 21 02:27:32 -736.010937 0.5569 BFGS: 22 02:27:33 -736.064093 0.9137 BFGS: 23 02:27:34 -737.702664 0.2142 BFGS: 24 02:27:34 -736.062092 0.5822 BFGS: 25 02:27:35 -736.089027 0.6180 BFGS: 26 02:27:36 -736.106313 0.6252 BFGS: 27 02:27:36 -736.121791 0.6175 BFGS: 28 02:27:37 -737.771158 0.1495 BFGS: 29 02:27:37 -737.782041 0.1452 BFGS: 30 02:27:38 -737.794390 0.1717 BFGS: 31 02:27:38 -737.805635 0.1813 BFGS: 32 02:27:38 -737.817895 0.2108 BFGS: 33 02:27:39 -737.828616 0.2296 BFGS: 34 02:27:39 -737.839120 0.2333 BFGS: 35 02:27:40 -736.223847 0.8593 BFGS: 36 02:27:40 -736.233971 0.8620 BFGS: 37 02:27:41 -736.212278 0.5722 BFGS: 38 02:27:41 -736.225134 0.5635 BFGS: 39 02:27:42 -737.865552 0.2121 BFGS: 40 02:27:42 -737.870538 0.2059 BFGS: 41 02:27:43 -736.229673 0.5532 BFGS: 42 02:27:44 -736.235817 0.5493 BFGS: 43 02:27:44 -737.869986 0.2256 BFGS: 44 02:27:45 -737.877222 0.2165 BFGS: 45 02:27:45 -736.235943 0.5426 BFGS: 46 02:27:46 -736.243930 0.5389 BFGS: 47 02:27:46 -737.869220 0.2360 BFGS: 48 02:27:47 -737.879738 0.2235 BFGS: 49 02:27:47 -736.242189 0.5360 BFGS: 50 02:27:48 -737.885175 0.2158 BFGS: 51 02:27:49 -737.886888 0.2133 BFGS: 52 02:27:49 -734.592463 0.6899 BFGS: 53 02:27:50 -736.249185 0.5304 BFGS: 54 02:27:50 -737.870305 0.2391 BFGS: 55 02:27:51 -737.887294 0.2183 BFGS: 56 02:27:51 -736.247398 0.5355 BFGS: 57 02:27:52 -737.893166 0.2117 BFGS: 58 02:27:52 -736.257445 0.5345 BFGS: 59 02:27:53 -736.260184 0.5364 BFGS: 60 02:27:53 -736.283852 0.9076 BFGS: 61 02:27:53 -736.287712 0.9058 BFGS: 62 02:27:53 -736.259378 0.5770 BFGS: 63 02:27:54 -737.894665 0.2281 BFGS: 64 02:27:54 -737.898462 0.2336 BFGS: 65 02:27:55 -737.900101 0.2323 BFGS: 66 02:27:55 -736.288588 0.8954 BFGS: 67 02:27:56 -737.901997 0.2257 BFGS: 68 02:27:56 -736.269592 0.5571 BFGS: 69 02:27:57 -736.270871 0.5537 BFGS: 70 02:27:57 -737.905691 0.2241 BFGS: 71 02:27:58 -734.624741 0.6565 BFGS: 72 02:27:59 -736.275638 0.5437 BFGS: 73 02:27:59 -737.907156 0.2271 BFGS: 74 02:28:00 -736.298616 0.9014 BFGS: 75 02:28:00 -737.909990 0.2369 BFGS: 76 02:28:01 -736.280867 0.5517 BFGS: 77 02:28:01 -734.635397 0.6552 BFGS: 78 02:28:02 -734.637031 0.6511 BFGS: 79 02:28:03 -736.284869 0.5575 BFGS: 80 02:28:03 -736.286398 0.5639 BFGS: 81 02:28:03 -737.914663 0.2459 BFGS: 82 02:28:04 -737.915616 0.2452 BFGS: 83 02:28:04 -737.916999 0.2419 BFGS: 84 02:28:05 -737.917813 0.2396 BFGS: 85 02:28:05 -737.919791 0.2362 BFGS: 86 02:28:06 -737.921357 0.2356 BFGS: 87 02:28:06 -737.922846 0.2367 BFGS: 88 02:28:07 -737.924320 0.2387 BFGS: 89 02:28:07 -737.925798 0.2410 BFGS: 90 02:28:07 -737.927308 0.2432 BFGS: 91 02:28:08 -737.928909 0.2447 BFGS: 92 02:28:08 -737.930746 0.2444 BFGS: 93 02:28:09 -737.932502 0.2415 BFGS: 94 02:28:09 -734.654399 0.6605 BFGS: 95 02:28:10 -737.935440 0.2367 BFGS: 96 02:28:10 -737.936721 0.2345 BFGS: 97 02:28:10 -736.308327 0.5837 BFGS: 98 02:28:11 -736.309557 0.5877 BFGS: 99 02:28:12 -736.311518 0.5943 BFGS: 100 02:28:12 -737.939293 0.2460 BFGS: 101 02:28:13 -737.940629 0.2421 BFGS: 102 02:28:13 -736.310522 0.5906 BFGS: 103 02:28:14 -736.312663 0.5944 BFGS: 104 02:28:15 -737.941431 0.2479 BFGS: 105 02:28:15 -736.314622 0.5964 BFGS: 106 02:28:16 -736.315385 0.5958 BFGS: 107 02:28:16 -737.944378 0.2477 BFGS: 108 02:28:17 -736.329280 0.8500 BFGS: 109 02:28:17 -736.330741 0.8508 BFGS: 110 02:28:17 -736.315883 0.5891 BFGS: 111 02:28:18 -736.317420 0.5886 BFGS: 112 02:28:18 -736.330026 0.8511 BFGS: 113 02:28:19 -737.946341 0.2431 BFGS: 114 02:28:20 -734.664448 0.5950 BFGS: 115 02:28:20 -737.946975 0.2402 BFGS: 116 02:28:21 -736.332193 0.8529 BFGS: 117 02:28:22 -734.654521 0.6086 BFGS: 118 02:28:22 -734.663952 0.5967 BFGS: 119 02:28:23 -737.944606 0.2474 BFGS: 120 02:28:23 -737.947105 0.2410 BFGS: 121 02:28:23 -734.662657 0.5981 BFGS: 122 02:28:24 -734.665229 0.5946 BFGS: 123 02:28:25 -737.942789 0.2511 BFGS: 124 02:28:25 -737.946369 0.2436 BFGS: 125 02:28:26 -734.662098 0.5982 BFGS: 126 02:28:26 -737.947708 0.2399 BFGS: 127 02:28:26 -734.665095 0.5948 BFGS: 128 02:28:27 -736.318627 0.5852 BFGS: 129 02:28:27 -737.928732 0.2845 BFGS: 130 02:28:28 -737.944545 0.2509 BFGS: 131 02:28:28 -734.661903 0.6009 BFGS: 132 02:28:28 -737.947130 0.2425 BFGS: 133 02:28:29 -737.947858 0.2395 BFGS: 134 02:28:29 -734.659939 0.6006 BFGS: 135 02:28:30 -734.664652 0.5955 BFGS: 136 02:28:30 -737.936294 0.2656 BFGS: 137 02:28:31 -737.944783 0.2490 BFGS: 138 02:28:31 -734.658990 0.6011 BFGS: 139 02:28:32 -737.947327 0.2418 BFGS: 140 02:28:32 -736.318166 0.5845 BFGS: 141 02:28:33 -737.947653 0.2410 BFGS: 142 02:28:33 -737.947849 0.2404 BFGS: 143 02:28:33 -736.304774 0.5877 BFGS: 144 02:28:34 -736.315921 0.5855 BFGS: 145 02:28:34 -737.939013 0.2581 BFGS: 146 02:28:34 -737.944847 0.2479 BFGS: 147 02:28:35 -736.307835 0.5872 BFGS: 148 02:28:35 -737.947848 0.2411 BFGS: 149 02:28:35 -736.316467 0.5855 BFGS: 150 02:28:36 -736.318372 0.5851 BFGS: 151 02:28:36 -737.935714 0.2633 BFGS: 152 02:28:36 -737.943122 0.2516 BFGS: 153 02:28:37 -736.309195 0.5870 BFGS: 154 02:28:37 -737.947026 0.2434 BFGS: 155 02:28:37 -736.317710 0.5851 BFGS: 156 02:28:38 -737.947619 0.2418 BFGS: 157 02:28:39 -737.947975 0.2409 BFGS: 158 02:28:39 -736.297542 0.5915 BFGS: 159 02:28:39 -736.314035 0.5866 BFGS: 160 02:28:39 -737.938968 0.2585 BFGS: 161 02:28:40 -737.944686 0.2484 BFGS: 162 02:28:40 -736.304699 0.5898 BFGS: 163 02:28:41 -736.318656 0.5850 BFGS: 164 02:28:41 -737.934857 0.2649 BFGS: 165 02:28:42 -737.942092 0.2533 BFGS: 166 02:28:42 -736.308967 0.5885 BFGS: 167 02:28:42 -737.946611 0.2443 BFGS: 168 02:28:43 -736.317931 0.5852 BFGS: 169 02:28:43 -737.947375 0.2425 BFGS: 170 02:28:43 -737.947833 0.2414 BFGS: 171 02:28:43 -736.295764 0.5944 BFGS: 172 02:28:44 -736.313469 0.5874 BFGS: 173 02:28:45 -737.938179 0.2595 BFGS: 174 02:28:45 -737.944225 0.2492 BFGS: 175 02:28:46 -736.303414 0.5918 BFGS: 176 02:28:46 -736.318713 0.5850 BFGS: 177 02:28:47 -737.933919 0.2660 BFGS: 178 02:28:47 -737.941315 0.2544 BFGS: 179 02:28:48 -736.308408 0.5898 BFGS: 180 02:28:48 -737.946318 0.2449 BFGS: 181 02:28:48 -736.318037 0.5853 BFGS: 182 02:28:49 -737.947208 0.2429 BFGS: 183 02:28:49 -737.947744 0.2417 BFGS: 184 02:28:50 -736.294507 0.5967 BFGS: 185 02:28:50 -736.313038 0.5881 BFGS: 186 02:28:50 -737.937652 0.2601 BFGS: 187 02:28:50 -737.943901 0.2496 BFGS: 188 02:28:51 -736.302561 0.5933 BFGS: 189 02:28:51 -736.318782 0.5851 BFGS: 190 02:28:52 -737.933278 0.2666 BFGS: 191 02:28:52 -737.940747 0.2552 BFGS: 192 02:28:52 -736.308096 0.5908 BFGS: 193 02:28:53 -737.946071 0.2454 BFGS: 194 02:28:53 -736.318194 0.5854 BFGS: 195 02:28:54 -737.947051 0.2433 BFGS: 196 02:28:54 -737.947644 0.2420 BFGS: 197 02:28:55 -736.293843 0.5985 BFGS: 198 02:28:55 -736.312815 0.5886 BFGS: 199 02:28:56 -737.937299 0.2604 BFGS: 200 02:28:56 -737.943652 0.2500 BFGS: 201 02:28:57 -736.302121 0.5944 BFGS: 202 02:28:57 -736.318904 0.5851 BFGS: 203 02:28:58 -737.932860 0.2669 BFGS: 204 02:28:59 -737.940324 0.2557 BFGS: 205 02:28:59 -736.308021 0.5914 BFGS: 206 02:28:59 -737.945850 0.2458 BFGS: 207 02:28:59 -736.318407 0.5854 BFGS: 208 02:29:00 -737.946894 0.2436 BFGS: 209 02:29:00 -737.947527 0.2423 BFGS: 210 02:29:01 -734.639348 0.6069 BFGS: 211 02:29:01 -736.312950 0.5888 BFGS: 212 02:29:02 -737.936717 0.2617 BFGS: 213 02:29:02 -737.943255 0.2506 BFGS: 214 02:29:03 -736.302079 0.5950 BFGS: 215 02:29:03 -737.948206 0.2413 BFGS: 216 02:29:04 -736.314075 0.5882 BFGS: 217 02:29:04 -736.317546 0.5862 BFGS: 218 02:29:05 -737.933567 0.2653 BFGS: 219 02:29:05 -737.940788 0.2547 BFGS: 220 02:29:06 -736.306580 0.5927 BFGS: 221 02:29:06 -737.946287 0.2450 BFGS: 222 02:29:07 -736.317536 0.5861 BFGS: 223 02:29:07 -737.947342 0.2428 BFGS: 224 02:29:07 -737.947990 0.2415 BFGS: 225 02:29:08 -734.637354 0.6076 BFGS: 226 02:29:08 -736.311858 0.5897 BFGS: 227 02:29:08 -737.936972 0.2610 BFGS: 228 02:29:08 -737.943488 0.2502 BFGS: 229 02:29:09 -736.300835 0.5963 BFGS: 230 02:29:09 -736.318743 0.5853 BFGS: 231 02:29:09 -737.932372 0.2673 BFGS: 232 02:29:09 -737.939822 0.2562 BFGS: 233 02:29:10 -736.307484 0.5926 BFGS: 234 02:29:10 -737.945637 0.2463 BFGS: 235 02:29:10 -736.318501 0.5855 BFGS: 236 02:29:11 -737.946774 0.2440 BFGS: 237 02:29:11 -737.947470 0.2426 BFGS: 238 02:29:12 -734.637953 0.6073 BFGS: 239 02:29:12 -736.312588 0.5894 BFGS: 240 02:29:12 -737.936237 0.2620 BFGS: 241 02:29:13 -737.942925 0.2511 BFGS: 242 02:29:13 -736.301451 0.5964 BFGS: 243 02:29:14 -737.948191 0.2416 BFGS: 244 02:29:14 -736.313867 0.5887 BFGS: 245 02:29:15 -736.317583 0.5863 BFGS: 246 02:29:16 -737.933099 0.2654 BFGS: 247 02:29:16 -737.940324 0.2552 BFGS: 248 02:29:17 -736.306378 0.5935 BFGS: 249 02:29:18 -737.946059 0.2455 BFGS: 250 02:29:18 -736.317738 0.5861 BFGS: 251 02:29:19 -737.947191 0.2433 BFGS: 252 02:29:19 -737.947889 0.2419 BFGS: 253 02:29:20 -734.636531 0.6077 BFGS: 254 02:29:20 -736.311717 0.5902 BFGS: 255 02:29:21 -737.936584 0.2613 BFGS: 256 02:29:21 -737.943201 0.2506 BFGS: 257 02:29:22 -734.646286 0.6039 BFGS: 258 02:29:22 -737.948350 0.2412 BFGS: 259 02:29:23 -736.313577 0.5890 BFGS: 260 02:29:23 -736.317333 0.5866 BFGS: 261 02:29:24 -737.932993 0.2657 BFGS: 262 02:29:24 -737.940234 0.2553 BFGS: 263 02:29:25 -736.305995 0.5939 BFGS: 264 02:29:25 -737.946065 0.2455 BFGS: 265 02:29:26 -736.317628 0.5863 BFGS: 266 02:29:26 -737.947226 0.2432 BFGS: 267 02:29:27 -737.947945 0.2419 BFGS: 268 02:29:27 -734.635814 0.6078 BFGS: 269 02:29:27 -736.311440 0.5905 BFGS: 270 02:29:27 -737.936472 0.2613 BFGS: 271 02:29:28 -737.943146 0.2506 BFGS: 272 02:29:28 -734.645811 0.6040 BFGS: 273 02:29:28 -737.948396 0.2412 BFGS: 274 02:29:29 -736.313407 0.5892 BFGS: 275 02:29:29 -736.317256 0.5867 BFGS: 276 02:29:29 -737.932849 0.2657 BFGS: 277 02:29:30 -737.940102 0.2554 BFGS: 278 02:29:30 -736.305814 0.5943 BFGS: 279 02:29:30 -737.946015 0.2456 BFGS: 280 02:29:31 -736.317640 0.5863 BFGS: 281 02:29:31 -737.947203 0.2433 BFGS: 282 02:29:31 -737.947940 0.2420 BFGS: 283 02:29:32 -734.635406 0.6078 BFGS: 284 02:29:32 -736.311322 0.5907 BFGS: 285 02:29:33 -737.936356 0.2614 BFGS: 286 02:29:33 -737.943065 0.2507 BFGS: 287 02:29:33 -734.645547 0.6040 BFGS: 288 02:29:34 -737.948394 0.2413 BFGS: 289 02:29:34 -736.313354 0.5893 BFGS: 290 02:29:35 -736.317272 0.5867 BFGS: 291 02:29:35 -737.932717 0.2658 BFGS: 292 02:29:35 -737.939966 0.2556 BFGS: 293 02:29:36 -734.651634 0.6015 BFGS: 294 02:29:36 -737.945768 0.2459 BFGS: 295 02:29:36 -736.318100 0.5860 BFGS: 296 02:29:36 -737.946969 0.2437 BFGS: 297 02:29:37 -737.947715 0.2423 BFGS: 298 02:29:37 -734.635551 0.6075 BFGS: 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0.2435 BFGS: 9680 03:43:49 -736.318275 0.5808 BFGS: 9681 03:43:49 -737.948713 0.2461 BFGS: 9682 03:43:49 -737.949007 0.2461 BFGS: 9683 03:43:50 -734.655423 0.6034 BFGS: 9684 03:43:50 -734.663605 0.5970 BFGS: 9685 03:43:50 -737.926893 0.2354 BFGS: 9686 03:43:50 -737.943683 0.2406 BFGS: 9687 03:43:50 -734.654562 0.6041 BFGS: 9688 03:43:51 -737.948081 0.2435 BFGS: 9689 03:43:51 -736.318276 0.5808 BFGS: 9690 03:43:51 -737.948711 0.2461 BFGS: 9691 03:43:51 -737.949006 0.2461 BFGS: 9692 03:43:52 -734.655404 0.6034 BFGS: 9693 03:43:52 -734.663604 0.5970 BFGS: 9694 03:43:52 -737.926840 0.2355 BFGS: 9695 03:43:52 -737.943668 0.2406 BFGS: 9696 03:43:53 -734.654540 0.6041 BFGS: 9697 03:43:53 -737.948077 0.2435 BFGS: 9698 03:43:53 -736.318277 0.5808 BFGS: 9699 03:43:53 -737.948709 0.2461 BFGS: 9700 03:43:54 -737.949004 0.2461 BFGS: 9701 03:43:54 -734.655385 0.6034 BFGS: 9702 03:43:54 -734.663604 0.5970 BFGS: 9703 03:43:54 -737.926788 0.2355 BFGS: 9704 03:43:55 -737.943654 0.2406 BFGS: 9705 03:43:55 -734.654518 0.6041 BFGS: 9706 03:43:55 -737.948073 0.2435 BFGS: 9707 03:43:55 -736.318277 0.5808 BFGS: 9708 03:43:56 -737.948707 0.2461 BFGS: 9709 03:43:56 -737.949003 0.2461 BFGS: 9710 03:43:56 -734.655366 0.6034 BFGS: 9711 03:43:56 -734.663604 0.5970 BFGS: 9712 03:43:56 -737.926735 0.2355 BFGS: 9713 03:43:57 -737.943640 0.2406 BFGS: 9714 03:43:57 -734.654496 0.6042 BFGS: 9715 03:43:57 -737.948069 0.2435 BFGS: 9716 03:43:57 -736.318278 0.5808 BFGS: 9717 03:43:58 -737.948705 0.2461 BFGS: 9718 03:43:58 -737.949002 0.2461 BFGS: 9719 03:43:58 -734.655348 0.6034 BFGS: 9720 03:43:58 -734.663603 0.5970 BFGS: 9721 03:43:58 -737.926682 0.2355 BFGS: 9722 03:43:59 -737.943626 0.2406 BFGS: 9723 03:43:59 -734.654474 0.6042 BFGS: 9724 03:43:59 -737.948066 0.2435 BFGS: 9725 03:43:59 -736.318279 0.5808 BFGS: 9726 03:43:59 -737.948703 0.2461 BFGS: 9727 03:44:00 -737.949000 0.2461 BFGS: 9728 03:44:00 -734.655329 0.6034 BFGS: 9729 03:44:00 -734.663603 0.5970 BFGS: 9730 03:44:00 -737.926629 0.2356 BFGS: 9731 03:44:01 -737.943611 0.2407 BFGS: 9732 03:44:01 -734.654451 0.6042 BFGS: 9733 03:44:01 -737.948062 0.2435 BFGS: 9734 03:44:01 -736.318280 0.5808 BFGS: 9735 03:44:02 -737.948701 0.2462 BFGS: 9736 03:44:02 -737.948999 0.2461 BFGS: 9737 03:44:02 -734.655310 0.6035 BFGS: 9738 03:44:02 -734.663603 0.5970 BFGS: 9739 03:44:03 -737.926577 0.2356 BFGS: 9740 03:44:03 -737.943597 0.2407 BFGS: 9741 03:44:03 -734.654429 0.6042 BFGS: 9742 03:44:03 -737.948058 0.2435 BFGS: 9743 03:44:04 -736.318280 0.5808 BFGS: 9744 03:44:04 -737.948699 0.2462 BFGS: 9745 03:44:04 -737.948998 0.2462 BFGS: 9746 03:44:04 -734.655291 0.6035 BFGS: 9747 03:44:04 -734.663602 0.5970 BFGS: 9748 03:44:05 -737.926524 0.2356 BFGS: 9749 03:44:05 -737.943583 0.2407 BFGS: 9750 03:44:05 -734.654407 0.6042 BFGS: 9751 03:44:05 -737.948054 0.2435 BFGS: 9752 03:44:06 -736.318281 0.5808 BFGS: 9753 03:44:06 -737.948697 0.2462 BFGS: 9754 03:44:06 -737.948996 0.2462 BFGS: 9755 03:44:06 -734.655272 0.6035 BFGS: 9756 03:44:07 -734.663602 0.5970 BFGS: 9757 03:44:07 -737.926472 0.2357 BFGS: 9758 03:44:07 -737.943569 0.2407 BFGS: 9759 03:44:07 -734.654385 0.6043 BFGS: 9760 03:44:08 -737.948050 0.2435 BFGS: 9761 03:44:08 -736.318282 0.5808 BFGS: 9762 03:44:08 -737.948695 0.2462 BFGS: 9763 03:44:08 -737.948995 0.2462 BFGS: 9764 03:44:09 -734.655254 0.6035 BFGS: 9765 03:44:09 -734.663602 0.5970 BFGS: 9766 03:44:09 -737.926419 0.2357 BFGS: 9767 03:44:09 -737.943555 0.2407 BFGS: 9768 03:44:09 -734.654363 0.6043 BFGS: 9769 03:44:10 -737.948046 0.2435 BFGS: 9770 03:44:10 -736.318283 0.5808 BFGS: 9771 03:44:10 -737.948693 0.2462 BFGS: 9772 03:44:10 -737.948994 0.2462 BFGS: 9773 03:44:11 -734.655235 0.6035 BFGS: 9774 03:44:11 -734.663601 0.5970 BFGS: 9775 03:44:11 -737.926367 0.2357 BFGS: 9776 03:44:11 -737.943541 0.2407 BFGS: 9777 03:44:11 -734.654341 0.6043 BFGS: 9778 03:44:12 -737.948042 0.2435 BFGS: 9779 03:44:12 -736.318283 0.5808 BFGS: 9780 03:44:12 -737.948691 0.2462 BFGS: 9781 03:44:12 -737.948992 0.2462 BFGS: 9782 03:44:13 -734.655216 0.6035 BFGS: 9783 03:44:13 -734.663601 0.5970 BFGS: 9784 03:44:13 -737.926314 0.2357 BFGS: 9785 03:44:13 -737.943526 0.2407 BFGS: 9786 03:44:13 -734.654319 0.6043 BFGS: 9787 03:44:14 -737.948038 0.2436 BFGS: 9788 03:44:14 -736.318284 0.5808 BFGS: 9789 03:44:14 -737.948689 0.2462 BFGS: 9790 03:44:14 -737.948991 0.2462 BFGS: 9791 03:44:14 -734.655198 0.6036 BFGS: 9792 03:44:14 -734.663601 0.5970 BFGS: 9793 03:44:15 -737.926262 0.2358 BFGS: 9794 03:44:15 -737.943512 0.2407 BFGS: 9795 03:44:15 -734.654297 0.6043 BFGS: 9796 03:44:15 -737.948035 0.2436 BFGS: 9797 03:44:15 -736.318285 0.5808 BFGS: 9798 03:44:15 -737.948687 0.2462 BFGS: 9799 03:44:16 -737.948990 0.2462 BFGS: 9800 03:44:16 -734.655179 0.6036 BFGS: 9801 03:44:16 -734.663600 0.5970 BFGS: 9802 03:44:16 -737.926210 0.2358 BFGS: 9803 03:44:16 -737.943498 0.2407 BFGS: 9804 03:44:16 -734.654275 0.6043 BFGS: 9805 03:44:17 -737.948031 0.2436 BFGS: 9806 03:44:17 -736.318286 0.5808 BFGS: 9807 03:44:17 -737.948685 0.2462 BFGS: 9808 03:44:17 -737.948988 0.2462 BFGS: 9809 03:44:17 -734.655160 0.6036 BFGS: 9810 03:44:17 -734.663600 0.5970 BFGS: 9811 03:44:18 -737.926157 0.2358 BFGS: 9812 03:44:18 -737.943484 0.2408 BFGS: 9813 03:44:18 -734.654253 0.6044 BFGS: 9814 03:44:18 -737.948027 0.2436 BFGS: 9815 03:44:18 -736.318287 0.5808 BFGS: 9816 03:44:19 -737.948683 0.2462 BFGS: 9817 03:44:19 -737.948987 0.2462 BFGS: 9818 03:44:19 -734.655142 0.6036 BFGS: 9819 03:44:19 -734.663600 0.5970 BFGS: 9820 03:44:19 -737.926105 0.2358 BFGS: 9821 03:44:19 -737.943470 0.2408 BFGS: 9822 03:44:20 -734.654231 0.6044 BFGS: 9823 03:44:20 -737.948023 0.2436 BFGS: 9824 03:44:20 -736.318287 0.5808 BFGS: 9825 03:44:20 -737.948681 0.2462 BFGS: 9826 03:44:20 -737.948986 0.2462 BFGS: 9827 03:44:21 -734.655123 0.6036 BFGS: 9828 03:44:21 -734.663600 0.5970 BFGS: 9829 03:44:21 -737.926053 0.2359 BFGS: 9830 03:44:21 -737.943456 0.2408 BFGS: 9831 03:44:21 -734.654209 0.6044 BFGS: 9832 03:44:22 -737.948019 0.2436 BFGS: 9833 03:44:22 -736.318288 0.5808 BFGS: 9834 03:44:22 -737.948679 0.2462 BFGS: 9835 03:44:22 -737.948984 0.2462 BFGS: 9836 03:44:22 -734.655104 0.6036 BFGS: 9837 03:44:22 -734.663599 0.5970 BFGS: 9838 03:44:23 -737.926001 0.2359 BFGS: 9839 03:44:23 -737.943442 0.2408 BFGS: 9840 03:44:23 -734.654187 0.6044 BFGS: 9841 03:44:23 -737.948015 0.2436 BFGS: 9842 03:44:23 -736.318289 0.5808 BFGS: 9843 03:44:24 -737.948677 0.2462 BFGS: 9844 03:44:24 -737.948983 0.2462 BFGS: 9845 03:44:24 -734.655086 0.6037 BFGS: 9846 03:44:24 -734.663599 0.5970 BFGS: 9847 03:44:25 -737.925949 0.2359 BFGS: 9848 03:44:25 -737.943428 0.2408 BFGS: 9849 03:44:25 -734.654166 0.6044 BFGS: 9850 03:44:26 -737.948011 0.2436 BFGS: 9851 03:44:26 -736.318290 0.5808 BFGS: 9852 03:44:26 -737.948675 0.2462 BFGS: 9853 03:44:26 -737.948982 0.2462 BFGS: 9854 03:44:26 -734.655067 0.6037 BFGS: 9855 03:44:27 -734.663599 0.5970 BFGS: 9856 03:44:27 -737.925897 0.2360 BFGS: 9857 03:44:27 -737.943414 0.2408 BFGS: 9858 03:44:27 -734.654144 0.6045 BFGS: 9859 03:44:27 -737.948008 0.2436 BFGS: 9860 03:44:28 -736.318290 0.5808 BFGS: 9861 03:44:28 -737.948673 0.2462 BFGS: 9862 03:44:28 -737.948980 0.2462 BFGS: 9863 03:44:29 -734.655049 0.6037 BFGS: 9864 03:44:29 -734.663599 0.5970 BFGS: 9865 03:44:29 -737.925845 0.2360 BFGS: 9866 03:44:29 -737.943400 0.2408 BFGS: 9867 03:44:30 -734.654122 0.6045 BFGS: 9868 03:44:30 -737.948004 0.2436 BFGS: 9869 03:44:30 -736.318291 0.5808 BFGS: 9870 03:44:30 -737.948671 0.2462 BFGS: 9871 03:44:31 -737.948979 0.2462 BFGS: 9872 03:44:31 -734.655030 0.6037 BFGS: 9873 03:44:31 -734.663598 0.5970 BFGS: 9874 03:44:32 -737.925793 0.2360 BFGS: 9875 03:44:32 -737.943386 0.2408 BFGS: 9876 03:44:32 -734.654100 0.6045 BFGS: 9877 03:44:32 -737.948000 0.2436 BFGS: 9878 03:44:33 -736.318292 0.5808 BFGS: 9879 03:44:33 -737.948668 0.2462 BFGS: 9880 03:44:33 -737.948978 0.2462 BFGS: 9881 03:44:33 -734.655012 0.6037 BFGS: 9882 03:44:34 -734.663598 0.5970 BFGS: 9883 03:44:34 -737.925741 0.2360 BFGS: 9884 03:44:34 -737.943372 0.2408 BFGS: 9885 03:44:34 -734.654078 0.6045 BFGS: 9886 03:44:34 -737.947996 0.2436 BFGS: 9887 03:44:35 -736.318293 0.5808 BFGS: 9888 03:44:35 -737.948666 0.2462 BFGS: 9889 03:44:35 -737.948976 0.2462 BFGS: 9890 03:44:35 -734.654993 0.6037 BFGS: 9891 03:44:35 -734.663598 0.5970 BFGS: 9892 03:44:36 -737.925689 0.2361 BFGS: 9893 03:44:36 -737.943358 0.2408 BFGS: 9894 03:44:36 -734.654057 0.6045 BFGS: 9895 03:44:36 -737.947992 0.2436 BFGS: 9896 03:44:36 -736.318294 0.5808 BFGS: 9897 03:44:37 -737.948664 0.2462 BFGS: 9898 03:44:37 -737.948975 0.2462 BFGS: 9899 03:44:37 -734.654975 0.6038 BFGS: 9900 03:44:37 -734.663598 0.5970 BFGS: 9901 03:44:37 -737.925637 0.2361 BFGS: 9902 03:44:37 -737.943344 0.2409 BFGS: 9903 03:44:38 -734.654035 0.6046 BFGS: 9904 03:44:38 -737.947988 0.2436 BFGS: 9905 03:44:38 -736.318294 0.5808 BFGS: 9906 03:44:38 -737.948662 0.2462 BFGS: 9907 03:44:38 -737.948974 0.2462 BFGS: 9908 03:44:39 -734.654956 0.6038 BFGS: 9909 03:44:39 -734.663597 0.5970 BFGS: 9910 03:44:39 -737.925586 0.2361 BFGS: 9911 03:44:39 -737.943330 0.2409 BFGS: 9912 03:44:40 -734.654013 0.6046 BFGS: 9913 03:44:40 -737.947984 0.2436 BFGS: 9914 03:44:40 -736.318295 0.5808 BFGS: 9915 03:44:40 -737.948660 0.2462 BFGS: 9916 03:44:40 -737.948972 0.2462 BFGS: 9917 03:44:40 -734.654938 0.6038 BFGS: 9918 03:44:41 -734.663597 0.5970 BFGS: 9919 03:44:41 -737.925534 0.2361 BFGS: 9920 03:44:41 -737.943316 0.2409 BFGS: 9921 03:44:41 -734.653992 0.6046 BFGS: 9922 03:44:41 -737.947980 0.2436 BFGS: 9923 03:44:42 -736.318296 0.5808 BFGS: 9924 03:44:42 -737.948658 0.2462 BFGS: 9925 03:44:42 -737.948971 0.2462 BFGS: 9926 03:44:42 -734.654920 0.6038 BFGS: 9927 03:44:42 -734.663597 0.5970 BFGS: 9928 03:44:42 -737.925482 0.2362 BFGS: 9929 03:44:43 -737.943302 0.2409 BFGS: 9930 03:44:43 -734.653970 0.6046 BFGS: 9931 03:44:43 -737.947977 0.2436 BFGS: 9932 03:44:43 -736.318297 0.5808 BFGS: 9933 03:44:43 -737.948656 0.2462 BFGS: 9934 03:44:44 -737.948970 0.2462 BFGS: 9935 03:44:44 -734.654901 0.6038 BFGS: 9936 03:44:44 -734.663597 0.5970 BFGS: 9937 03:44:44 -737.925431 0.2362 BFGS: 9938 03:44:44 -737.943288 0.2409 BFGS: 9939 03:44:45 -734.653949 0.6046 BFGS: 9940 03:44:45 -737.947973 0.2436 BFGS: 9941 03:44:45 -736.318298 0.5808 BFGS: 9942 03:44:45 -737.948654 0.2462 BFGS: 9943 03:44:45 -737.948968 0.2462 BFGS: 9944 03:44:46 -734.654883 0.6038 BFGS: 9945 03:44:46 -734.663596 0.5970 BFGS: 9946 03:44:46 -737.925379 0.2362 BFGS: 9947 03:44:46 -737.943274 0.2409 BFGS: 9948 03:44:46 -734.653927 0.6046 BFGS: 9949 03:44:47 -737.947969 0.2436 BFGS: 9950 03:44:47 -736.318298 0.5808 BFGS: 9951 03:44:47 -737.948652 0.2463 BFGS: 9952 03:44:47 -737.948967 0.2462 BFGS: 9953 03:44:48 -734.654865 0.6039 BFGS: 9954 03:44:48 -734.663596 0.5970 BFGS: 9955 03:44:48 -737.925327 0.2363 BFGS: 9956 03:44:48 -737.943260 0.2409 BFGS: 9957 03:44:49 -734.653905 0.6047 BFGS: 9958 03:44:49 -737.947965 0.2436 BFGS: 9959 03:44:49 -736.318299 0.5808 BFGS: 9960 03:44:49 -737.948650 0.2463 BFGS: 9961 03:44:49 -737.948966 0.2462 BFGS: 9962 03:44:50 -734.654846 0.6039 BFGS: 9963 03:44:50 -734.663596 0.5970 BFGS: 9964 03:44:50 -737.925276 0.2363 BFGS: 9965 03:44:50 -737.943246 0.2409 BFGS: 9966 03:44:50 -734.653884 0.6047 BFGS: 9967 03:44:51 -737.947961 0.2436 BFGS: 9968 03:44:51 -736.318300 0.5808 BFGS: 9969 03:44:51 -737.948648 0.2463 BFGS: 9970 03:44:51 -737.948964 0.2462 BFGS: 9971 03:44:51 -734.654828 0.6039 BFGS: 9972 03:44:52 -734.663596 0.5970 BFGS: 9973 03:44:52 -737.925225 0.2363 BFGS: 9974 03:44:52 -737.943232 0.2409 BFGS: 9975 03:44:52 -734.653862 0.6047 BFGS: 9976 03:44:53 -737.947957 0.2436 BFGS: 9977 03:44:53 -736.318301 0.5808 BFGS: 9978 03:44:53 -737.948646 0.2463 BFGS: 9979 03:44:53 -737.948963 0.2462 BFGS: 9980 03:44:54 -734.654810 0.6039 BFGS: 9981 03:44:54 -734.663595 0.5970 BFGS: 9982 03:44:54 -737.925173 0.2363 BFGS: 9983 03:44:54 -737.943218 0.2409 BFGS: 9984 03:44:55 -734.653841 0.6047 BFGS: 9985 03:44:55 -737.947953 0.2436 BFGS: 9986 03:44:55 -736.318302 0.5808 BFGS: 9987 03:44:55 -737.948644 0.2463 BFGS: 9988 03:44:55 -737.948962 0.2462 BFGS: 9989 03:44:56 -734.654791 0.6039 BFGS: 9990 03:44:56 -734.663595 0.5970 BFGS: 9991 03:44:56 -737.925122 0.2364 BFGS: 9992 03:44:56 -737.943204 0.2410 BFGS: 9993 03:44:57 -734.653820 0.6047 BFGS: 9994 03:44:57 -737.947950 0.2436 BFGS: 9995 03:44:57 -736.318302 0.5808 BFGS: 9996 03:44:57 -737.948642 0.2463 BFGS: 9997 03:44:58 -737.948960 0.2462 BFGS: 9998 03:44:58 -734.654773 0.6039 BFGS: 9999 03:44:58 -734.663595 0.5970 BFGS: 10000 03:44:58 -737.925070 0.2364 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.20076575948422568 eV/Angstrom Maximum stress component: 0.0015144366042138377 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.15323831e-16 5.01449710e-01 2.50000000e-01] [5.00000000e-01 1.44970950e-03 2.50000000e-01] [3.68985447e-16 4.98550290e-01 7.50000000e-01] [5.00000000e-01 9.98550290e-01 7.50000000e-01] [3.14325183e-01 9.56829666e-01 6.08328669e-01] [6.85674817e-01 9.56829666e-01 8.91671331e-01] [8.14325183e-01 4.56829666e-01 6.08328669e-01] [1.85674817e-01 4.56829666e-01 8.91671331e-01] [6.85674817e-01 4.31703339e-02 3.91671331e-01] [3.14325183e-01 4.31703339e-02 1.08328669e-01] [1.85674817e-01 5.43170334e-01 3.91671331e-01] [8.14325183e-01 5.43170334e-01 1.08328669e-01] [1.47124348e-01 6.58309778e-02 7.92087581e-01] [8.52875652e-01 6.58309778e-02 7.07912419e-01] [6.47124348e-01 5.65830978e-01 7.92087581e-01] [3.52875652e-01 5.65830978e-01 7.07912419e-01] [8.52875652e-01 9.34169022e-01 2.07912419e-01] [1.47124348e-01 9.34169022e-01 2.92087581e-01] [3.52875652e-01 4.34169022e-01 2.07912419e-01] [6.47124348e-01 4.34169022e-01 2.92087581e-01] [1.47538914e-01 9.32811187e-01 6.65392073e-01] [8.52461086e-01 9.32811187e-01 8.34607927e-01] [6.47538914e-01 4.32811187e-01 6.65392073e-01] [3.52461086e-01 4.32811187e-01 8.34607927e-01] [8.52461086e-01 6.71888128e-02 3.34607927e-01] [1.47538914e-01 6.71888128e-02 1.65392073e-01] [3.52461086e-01 5.67188813e-01 3.34607927e-01] [6.47538914e-01 5.67188813e-01 1.65392073e-01] [9.16165272e-02 9.58157316e-01 4.88624323e-01] [9.08383473e-01 9.58157316e-01 1.13756770e-02] [5.91616527e-01 4.58157316e-01 4.88624323e-01] [4.08383473e-01 4.58157316e-01 1.13756770e-02] [9.08383473e-01 4.18426837e-02 5.11375677e-01] [9.16165272e-02 4.18426837e-02 9.88624323e-01] [4.08383473e-01 5.41842684e-01 5.11375677e-01] [5.91616527e-01 5.41842684e-01 9.88624323e-01] [6.06988133e-01 3.17379661e-01 7.96625134e-01] [3.93011867e-01 3.17379661e-01 7.03374866e-01] [1.06988133e-01 8.17379661e-01 7.96625134e-01] [8.93011867e-01 8.17379661e-01 7.03374866e-01] [3.93011867e-01 6.82620339e-01 2.03374866e-01] [6.06988133e-01 6.82620339e-01 2.96625134e-01] [8.93011867e-01 1.82620339e-01 2.03374866e-01] [1.06988133e-01 1.82620339e-01 2.96625134e-01] [5.39785560e-01 2.46179488e-01 6.80095752e-01] [4.60214440e-01 2.46179488e-01 8.19904248e-01] [3.97855601e-02 7.46179488e-01 6.80095752e-01] [9.60214440e-01 7.46179488e-01 8.19904248e-01] [4.60214440e-01 7.53820512e-01 3.19904248e-01] [5.39785560e-01 7.53820512e-01 1.80095752e-01] [9.60214440e-01 2.53820512e-01 3.19904248e-01] [3.97855601e-02 2.53820512e-01 1.80095752e-01] [7.72158569e-01 1.29222934e-01 6.47521664e-01] [2.27841431e-01 1.29222934e-01 8.52478336e-01] [2.72158569e-01 6.29222934e-01 6.47521664e-01] [7.27841431e-01 6.29222934e-01 8.52478336e-01] [2.27841431e-01 8.70777066e-01 3.52478336e-01] [7.72158569e-01 8.70777066e-01 1.47521664e-01] [7.27841431e-01 3.70777066e-01 3.52478336e-01] [2.72158569e-01 3.70777066e-01 1.47521664e-01] [2.55978072e-01 7.70869525e-01 7.49281837e-01] [7.44021928e-01 7.70869525e-01 7.50718163e-01] [7.55978072e-01 2.70869525e-01 7.49281837e-01] [2.44021928e-01 2.70869525e-01 7.50718163e-01] [7.44021928e-01 2.29130475e-01 2.50718163e-01] [2.55978072e-01 2.29130475e-01 2.49281837e-01] [2.44021928e-01 7.29130475e-01 2.50718163e-01] [7.55978072e-01 7.29130475e-01 2.49281837e-01] [6.75231453e-01 2.24836574e-01 8.66818312e-01] [3.24768547e-01 2.24836574e-01 6.33181688e-01] [1.75231453e-01 7.24836574e-01 8.66818312e-01] [8.24768547e-01 7.24836574e-01 6.33181688e-01] [3.24768547e-01 7.75163426e-01 1.33181688e-01] [6.75231453e-01 7.75163426e-01 3.66818312e-01] [8.24768547e-01 2.75163426e-01 1.33181688e-01] [1.75231453e-01 2.75163426e-01 3.66818312e-01] [6.91308555e-01 8.67454154e-02 7.61563225e-01] [3.08691445e-01 8.67454154e-02 7.38436775e-01] [1.91308555e-01 5.86745415e-01 7.61563225e-01] [8.08691445e-01 5.86745415e-01 7.38436775e-01] [3.08691445e-01 9.13254585e-01 2.38436775e-01] [6.91308555e-01 9.13254585e-01 2.61563225e-01] [8.08691445e-01 4.13254585e-01 2.38436775e-01] [1.91308555e-01 4.13254585e-01 2.61563225e-01] [5.51594118e-01 9.60445729e-02 6.00949093e-01] [4.48405882e-01 9.60445729e-02 8.99050907e-01] [5.15941180e-02 5.96044573e-01 6.00949093e-01] [9.48405882e-01 5.96044573e-01 8.99050907e-01] [4.48405882e-01 9.03955427e-01 3.99050907e-01] [5.51594118e-01 9.03955427e-01 1.00949093e-01] [9.48405882e-01 4.03955427e-01 3.99050907e-01] [5.15941180e-02 4.03955427e-01 1.00949093e-01] [2.33569051e-01 8.80745676e-01 5.90158338e-01] [7.66430949e-01 8.80745676e-01 9.09841662e-01] [7.33569051e-01 3.80745676e-01 5.90158338e-01] [2.66430949e-01 3.80745676e-01 9.09841662e-01] [7.66430949e-01 1.19254324e-01 4.09841662e-01] [2.33569051e-01 1.19254324e-01 9.01583383e-02] [2.66430949e-01 6.19254324e-01 4.09841662e-01] [7.33569051e-01 6.19254324e-01 9.01583383e-02] [5.37978561e-01 7.42076947e-01 8.07927606e-01] [4.62021439e-01 7.42076947e-01 6.92072394e-01] [3.79785609e-02 2.42076947e-01 8.07927606e-01] [9.62021439e-01 2.42076947e-01 6.92072394e-01] [4.62021439e-01 2.57923053e-01 1.92072394e-01] [5.37978561e-01 2.57923053e-01 3.07927606e-01] [9.62021439e-01 7.57923053e-01 1.92072394e-01] [3.79785609e-02 7.57923053e-01 3.07927606e-01] [4.75227607e-01 6.53897025e-01 4.98026516e-01] [5.24772393e-01 6.53897025e-01 1.97348410e-03] [9.75227607e-01 1.53897025e-01 4.98026516e-01] [2.47723927e-02 1.53897025e-01 1.97348410e-03] [5.24772393e-01 3.46102975e-01 5.01973484e-01] [4.75227607e-01 3.46102975e-01 9.98026516e-01] [2.47723927e-02 8.46102975e-01 5.01973484e-01] [9.75227607e-01 8.46102975e-01 9.98026516e-01] [6.06189827e-01 6.76070591e-01 6.70866577e-01] [3.93810173e-01 6.76070591e-01 8.29133423e-01] [1.06189827e-01 1.76070591e-01 6.70866577e-01] [8.93810173e-01 1.76070591e-01 8.29133423e-01] [3.93810173e-01 3.23929409e-01 3.29133423e-01] [6.06189827e-01 3.23929409e-01 1.70866577e-01] [8.93810173e-01 8.23929409e-01 3.29133423e-01] [1.06189827e-01 8.23929409e-01 1.70866577e-01] [5.66069440e-01 6.10875439e-01 4.87636795e-01] [4.33930560e-01 6.10875439e-01 1.23632048e-02] [6.60694405e-02 1.10875439e-01 4.87636795e-01] [9.33930560e-01 1.10875439e-01 1.23632048e-02] [4.33930560e-01 3.89124561e-01 5.12363205e-01] [5.66069440e-01 3.89124561e-01 9.87636795e-01] [9.33930560e-01 8.89124561e-01 5.12363205e-01] [6.60694405e-02 8.89124561e-01 9.87636795e-01] [4.47620710e-01 8.92501119e-01 6.39058533e-01] [5.52379290e-01 8.92501119e-01 8.60941467e-01] [9.47620710e-01 3.92501119e-01 6.39058533e-01] [5.23792900e-02 3.92501119e-01 8.60941467e-01] [5.52379290e-01 1.07498881e-01 3.60941467e-01] [4.47620710e-01 1.07498881e-01 1.39058533e-01] [5.23792900e-02 6.07498881e-01 3.60941467e-01] [9.47620710e-01 6.07498881e-01 1.39058533e-01] [6.73553437e-01 7.78743895e-01 6.06155646e-01] [3.26446563e-01 7.78743895e-01 8.93844354e-01] [1.73553437e-01 2.78743895e-01 6.06155646e-01] [8.26446563e-01 2.78743895e-01 8.93844354e-01] [3.26446563e-01 2.21256105e-01 3.93844354e-01] [6.73553437e-01 2.21256105e-01 1.06155646e-01] [8.26446563e-01 7.21256105e-01 3.93844354e-01] [1.73553437e-01 7.21256105e-01 1.06155646e-01] [6.33088439e-01 8.99426543e-01 7.24983845e-01] [3.66911561e-01 8.99426543e-01 7.75016155e-01] [1.33088439e-01 3.99426543e-01 7.24983845e-01] [8.66911561e-01 3.99426543e-01 7.75016155e-01] [3.66911561e-01 1.00573457e-01 2.75016155e-01] [6.33088439e-01 1.00573457e-01 2.24983845e-01] [8.66911561e-01 6.00573457e-01 2.75016155e-01] [1.33088439e-01 6.00573457e-01 2.24983845e-01] [6.36575858e-01 3.31326324e-02 6.00868266e-01] [3.63424142e-01 3.31326324e-02 8.99131734e-01] [1.36575858e-01 5.33132632e-01 6.00868266e-01] [8.63424142e-01 5.33132632e-01 8.99131734e-01] [3.63424142e-01 9.66867368e-01 3.99131734e-01] [6.36575858e-01 9.66867368e-01 1.00868266e-01] [8.63424142e-01 4.66867368e-01 3.99131734e-01] [1.36575858e-01 4.66867368e-01 1.00868266e-01]] cellpar = Cell([[25.27593528208835, -1.5713967000778072e-18, -0.012938673700703522], [-1.1611094777098449e-18, 15.015774632752569, -1.1952387356458543e-17], [0.7361580514392502, -7.864048826061735e-18, 9.904006404102569]]) forces = [[-1.27702725e-21 1.65148539e-02 -1.31456375e-20] [-1.27702725e-21 1.65148539e-02 -1.31456375e-20] [ 1.27702725e-21 -1.65148539e-02 1.31456375e-20] [ 1.27702725e-21 -1.65148539e-02 1.31456375e-20] [ 1.98640013e-02 7.71873347e-03 1.55672835e-02] [-1.98640013e-02 7.71873347e-03 -1.55672835e-02] [ 1.98640013e-02 7.71873347e-03 1.55672835e-02] [-1.98640013e-02 7.71873347e-03 -1.55672835e-02] [-1.98640013e-02 -7.71873347e-03 -1.55672835e-02] [ 1.98640013e-02 -7.71873347e-03 1.55672835e-02] [-1.98640013e-02 -7.71873347e-03 -1.55672835e-02] [ 1.98640013e-02 -7.71873347e-03 1.55672835e-02] [ 7.47808016e-03 -2.62632226e-03 -1.18781392e-03] [-7.47808016e-03 -2.62632226e-03 1.18781392e-03] [ 7.47808016e-03 -2.62632226e-03 -1.18781392e-03] [-7.47808016e-03 -2.62632226e-03 1.18781392e-03] [-7.47808016e-03 2.62632226e-03 1.18781392e-03] [ 7.47808016e-03 2.62632226e-03 -1.18781392e-03] [-7.47808016e-03 2.62632226e-03 1.18781392e-03] [ 7.47808016e-03 2.62632226e-03 -1.18781392e-03] [ 9.28504733e-03 -2.29998528e-03 1.01336583e-02] [-9.28504733e-03 -2.29998528e-03 -1.01336583e-02] [ 9.28504733e-03 -2.29998528e-03 1.01336583e-02] [-9.28504733e-03 -2.29998528e-03 -1.01336583e-02] [-9.28504733e-03 2.29998528e-03 -1.01336583e-02] [ 9.28504733e-03 2.29998528e-03 1.01336583e-02] [-9.28504733e-03 2.29998528e-03 -1.01336583e-02] [ 9.28504733e-03 2.29998528e-03 1.01336583e-02] [ 6.53899202e-03 5.54049616e-05 2.44684023e-03] [-6.53899202e-03 5.54049616e-05 -2.44684023e-03] [ 6.53899202e-03 5.54049616e-05 2.44684023e-03] [-6.53899202e-03 5.54049616e-05 -2.44684023e-03] [-6.53899202e-03 -5.54049616e-05 -2.44684023e-03] [ 6.53899202e-03 -5.54049616e-05 2.44684023e-03] [-6.53899202e-03 -5.54049616e-05 -2.44684023e-03] [ 6.53899202e-03 -5.54049616e-05 2.44684023e-03] [ 6.80511284e-03 -1.93712702e-03 2.28885806e-03] [-6.80511284e-03 -1.93712702e-03 -2.28885806e-03] [ 6.80511284e-03 -1.93712702e-03 2.28885806e-03] [-6.80511284e-03 -1.93712702e-03 -2.28885806e-03] [-6.80511284e-03 1.93712702e-03 -2.28885806e-03] [ 6.80511284e-03 1.93712702e-03 2.28885806e-03] [-6.80511284e-03 1.93712702e-03 -2.28885806e-03] [ 6.80511284e-03 1.93712702e-03 2.28885806e-03] [ 4.76921771e-04 5.27421403e-03 2.54708759e-03] [-4.76921771e-04 5.27421403e-03 -2.54708759e-03] [ 4.76921771e-04 5.27421403e-03 2.54708759e-03] [-4.76921771e-04 5.27421403e-03 -2.54708759e-03] [-4.76921771e-04 -5.27421403e-03 -2.54708759e-03] [ 4.76921771e-04 -5.27421403e-03 2.54708759e-03] [-4.76921771e-04 -5.27421403e-03 -2.54708759e-03] [ 4.76921771e-04 -5.27421403e-03 2.54708759e-03] [ 3.69115849e-02 -4.28671720e-02 -7.23376112e-02] [-3.69115849e-02 -4.28671720e-02 7.23376112e-02] [ 3.69115849e-02 -4.28671720e-02 -7.23376112e-02] [-3.69115849e-02 -4.28671720e-02 7.23376112e-02] [-3.69115849e-02 4.28671720e-02 7.23376112e-02] [ 3.69115849e-02 4.28671720e-02 -7.23376112e-02] [-3.69115849e-02 4.28671720e-02 7.23376112e-02] [ 3.69115849e-02 4.28671720e-02 -7.23376112e-02] [-1.29783441e-01 -2.00765759e-01 9.19018845e-03] [ 1.29783441e-01 -2.00765759e-01 -9.19018845e-03] [-1.29783441e-01 -2.00765759e-01 9.19018845e-03] [ 1.29783441e-01 -2.00765759e-01 -9.19018845e-03] [ 1.29783441e-01 2.00765759e-01 -9.19018845e-03] [-1.29783441e-01 2.00765759e-01 9.19018845e-03] [ 1.29783441e-01 2.00765759e-01 -9.19018845e-03] [-1.29783441e-01 2.00765759e-01 9.19018845e-03] [-3.14217490e-02 2.74832296e-02 4.73874077e-02] [ 3.14217490e-02 2.74832296e-02 -4.73874077e-02] [-3.14217490e-02 2.74832296e-02 4.73874077e-02] [ 3.14217490e-02 2.74832296e-02 -4.73874077e-02] [ 3.14217490e-02 -2.74832296e-02 -4.73874077e-02] [-3.14217490e-02 -2.74832296e-02 4.73874077e-02] [ 3.14217490e-02 -2.74832296e-02 -4.73874077e-02] [-3.14217490e-02 -2.74832296e-02 4.73874077e-02] [ 3.83853463e-02 9.27213501e-02 2.41209311e-02] [-3.83853463e-02 9.27213501e-02 -2.41209311e-02] [ 3.83853463e-02 9.27213501e-02 2.41209311e-02] [-3.83853463e-02 9.27213501e-02 -2.41209311e-02] [-3.83853463e-02 -9.27213501e-02 -2.41209311e-02] [ 3.83853463e-02 -9.27213501e-02 2.41209311e-02] [-3.83853463e-02 -9.27213501e-02 -2.41209311e-02] [ 3.83853463e-02 -9.27213501e-02 2.41209311e-02] [-1.56574539e-02 1.19720488e-02 -7.15950134e-03] [ 1.56574539e-02 1.19720488e-02 7.15950134e-03] [-1.56574539e-02 1.19720488e-02 -7.15950134e-03] [ 1.56574539e-02 1.19720488e-02 7.15950134e-03] [ 1.56574539e-02 -1.19720488e-02 7.15950134e-03] [-1.56574539e-02 -1.19720488e-02 -7.15950134e-03] [ 1.56574539e-02 -1.19720488e-02 7.15950134e-03] [-1.56574539e-02 -1.19720488e-02 -7.15950134e-03] [ 8.39672650e-03 -3.63571472e-03 6.29368330e-03] [-8.39672650e-03 -3.63571472e-03 -6.29368330e-03] [ 8.39672650e-03 -3.63571472e-03 6.29368330e-03] [-8.39672650e-03 -3.63571472e-03 -6.29368330e-03] [-8.39672650e-03 3.63571472e-03 -6.29368330e-03] [ 8.39672650e-03 3.63571472e-03 6.29368330e-03] [-8.39672650e-03 3.63571472e-03 -6.29368330e-03] [ 8.39672650e-03 3.63571472e-03 6.29368330e-03] [-9.86999557e-04 1.98920803e-04 4.88563528e-03] [ 9.86999557e-04 1.98920803e-04 -4.88563528e-03] [-9.86999557e-04 1.98920803e-04 4.88563528e-03] [ 9.86999557e-04 1.98920803e-04 -4.88563528e-03] [ 9.86999557e-04 -1.98920803e-04 -4.88563528e-03] [-9.86999557e-04 -1.98920803e-04 4.88563528e-03] [ 9.86999557e-04 -1.98920803e-04 -4.88563528e-03] [-9.86999557e-04 -1.98920803e-04 4.88563528e-03] [-2.69118276e-03 -2.19653858e-03 -5.89123074e-03] [ 2.69118276e-03 -2.19653858e-03 5.89123074e-03] [-2.69118276e-03 -2.19653858e-03 -5.89123074e-03] [ 2.69118276e-03 -2.19653858e-03 5.89123074e-03] [ 2.69118276e-03 2.19653858e-03 5.89123074e-03] [-2.69118276e-03 2.19653858e-03 -5.89123074e-03] [ 2.69118276e-03 2.19653858e-03 5.89123074e-03] [-2.69118276e-03 2.19653858e-03 -5.89123074e-03] [ 4.30454920e-03 3.21630536e-03 -2.72282600e-04] [-4.30454920e-03 3.21630536e-03 2.72282600e-04] [ 4.30454920e-03 3.21630536e-03 -2.72282600e-04] [-4.30454920e-03 3.21630536e-03 2.72282600e-04] [-4.30454920e-03 -3.21630536e-03 2.72282600e-04] [ 4.30454920e-03 -3.21630536e-03 -2.72282600e-04] [-4.30454920e-03 -3.21630536e-03 2.72282600e-04] [ 4.30454920e-03 -3.21630536e-03 -2.72282600e-04] [ 9.98985182e-06 4.57462019e-03 -7.29490552e-03] [-9.98985182e-06 4.57462019e-03 7.29490552e-03] [ 9.98985182e-06 4.57462019e-03 -7.29490552e-03] [-9.98985182e-06 4.57462019e-03 7.29490552e-03] [-9.98985182e-06 -4.57462019e-03 7.29490552e-03] [ 9.98985182e-06 -4.57462019e-03 -7.29490552e-03] [-9.98985182e-06 -4.57462019e-03 7.29490552e-03] [ 9.98985182e-06 -4.57462019e-03 -7.29490552e-03] [-2.34686894e-03 -3.47125690e-03 3.87991897e-03] [ 2.34686894e-03 -3.47125690e-03 -3.87991897e-03] [-2.34686894e-03 -3.47125690e-03 3.87991897e-03] [ 2.34686894e-03 -3.47125690e-03 -3.87991897e-03] [ 2.34686894e-03 3.47125690e-03 -3.87991897e-03] [-2.34686894e-03 3.47125690e-03 3.87991897e-03] [ 2.34686894e-03 3.47125690e-03 -3.87991897e-03] [-2.34686894e-03 3.47125690e-03 3.87991897e-03] [-1.21289055e-02 2.70959596e-03 -1.75960336e-02] [ 1.21289055e-02 2.70959596e-03 1.75960336e-02] [-1.21289055e-02 2.70959596e-03 -1.75960336e-02] [ 1.21289055e-02 2.70959596e-03 1.75960336e-02] [ 1.21289055e-02 -2.70959596e-03 1.75960336e-02] [-1.21289055e-02 -2.70959596e-03 -1.75960336e-02] [ 1.21289055e-02 -2.70959596e-03 1.75960336e-02] [-1.21289055e-02 -2.70959596e-03 -1.75960336e-02] [ 6.82937464e-02 1.24104677e-01 -4.10364450e-03] [-6.82937464e-02 1.24104677e-01 4.10364450e-03] [ 6.82937464e-02 1.24104677e-01 -4.10364450e-03] [-6.82937464e-02 1.24104677e-01 4.10364450e-03] [-6.82937464e-02 -1.24104677e-01 4.10364450e-03] [ 6.82937464e-02 -1.24104677e-01 -4.10364450e-03] [-6.82937464e-02 -1.24104677e-01 4.10364450e-03] [ 6.82937464e-02 -1.24104677e-01 -4.10364450e-03] [ 2.91500454e-03 -6.89261097e-03 -1.65780465e-02] [-2.91500454e-03 -6.89261097e-03 1.65780465e-02] [ 2.91500454e-03 -6.89261097e-03 -1.65780465e-02] [-2.91500454e-03 -6.89261097e-03 1.65780465e-02] [-2.91500454e-03 6.89261097e-03 1.65780465e-02] [ 2.91500454e-03 6.89261097e-03 -1.65780465e-02] [-2.91500454e-03 6.89261097e-03 1.65780465e-02] [ 2.91500454e-03 6.89261097e-03 -1.65780465e-02]] stress = [ 8.30210310e-05 1.51443660e-03 -6.22284610e-05 9.10437063e-21 -9.40955924e-05 1.37404984e-20] energy per atom = -4.499543112575971 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0