element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC168_12_e7i10j_7j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', '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', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['30.4537', '0.28005464', '0.9721052', '155.8405', '0.90392765', '0.58743917', '0.23009303', '0.36456459', '0.63437564', '0.67866747', '0.20127673', '0.84248647', '0.43691085', '0.71620295', '0.8453212', '0.054967386', '0.90173471', '0.45405463', '0.14255278', '0.2670771', '0.30911771', '0.56461106', '0.7794745', '0.86886302', '0.34898902', '0.20580783', '0.52008445', '0.76102024', '0.21262837', '0.92093148', '0.48411157', '0.2178002', '0.54354028', '0.34155605', '0.2665615', '0.34378651', '0.67614905', '0.26448361', '0.76127535', '0.2796783', '0.2688607', '0.37116713', '0.42728744', '0.28639384', '0.67339271', '0.55440309', '0.27864201', '0.72083346', '0.37631067', '0.31355357', '0.42763671', '0.43416529', '0.31741865', '0.62596501', '0.25100257', '0.18535457', '0.39222124', '0.61284976', '0.1870188', '0.65953486', '0.67238232', '0.31491059', '0.81056319', '0.44654626', '0.81487321', '0.73727014', '0.82234368', '0.18575909', '0.026297793'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.90392765 0. 0.58743917] [0.23009303 0. 0.36456459] [0.63437564 0. 0.67866747] [0.20127673 0. 0.84248647] [0.43691085 0. 0.71620295] [0.8453212 0. 0.05496739] [0.90173471 0. 0.45405463] [0.14255278 0.2670771 0.30911771] [0.56461106 0.7794745 0.86886302] [0.34898902 0.20580783 0.52008445] [0.76102024 0.21262837 0.92093148] [0.48411157 0.2178002 0.54354028] [0.34155605 0.2665615 0.34378651] [0.67614905 0.26448361 0.76127535] [0.2796783 0.2688607 0.37116713] [0.42728744 0.28639384 0.67339271] [0.55440309 0.27864201 0.72083346] [0.37631067 0.31355357 0.42763671] [0.43416529 0.31741865 0.62596501] [0.25100257 0.18535457 0.39222124] [0.61284976 0.1870188 0.65953486] [0.67238232 0.31491059 0.81056319] [0.44654626 0.81487321 0.73727014] [0.82234368 0.18575909 0.02629779]] spacegroup = 12 cell = [[30.4537, 0, 0], [0, 8.5287, 0], [-27.011157636087, 0, 12.116353444764]] ========================================= Step Time Energy fmax BFGS: 0 14:42:43 -260.058428 0.468456 BFGS: 1 14:42:44 -260.131575 0.401376 BFGS: 2 14:42:44 -260.340060 0.262125 BFGS: 3 14:42:44 -260.362317 0.260000 BFGS: 4 14:42:45 -260.491048 0.171483 BFGS: 5 14:42:45 -260.509427 0.171906 BFGS: 6 14:42:45 -260.557445 0.189318 BFGS: 7 14:42:46 -260.594474 0.209556 BFGS: 8 14:42:46 -260.641680 0.198888 BFGS: 9 14:42:46 -260.670333 0.186516 BFGS: 10 14:42:46 -260.698512 0.191349 BFGS: 11 14:42:47 -260.727419 0.197204 BFGS: 12 14:42:47 -260.753640 0.203118 BFGS: 13 14:42:47 -260.773359 0.207059 BFGS: 14 14:42:47 -260.790617 0.209311 BFGS: 15 14:42:48 -260.808567 0.210564 BFGS: 16 14:42:48 -260.827970 0.211122 BFGS: 17 14:42:48 -260.845696 0.211114 BFGS: 18 14:42:48 -260.862089 0.210764 BFGS: 19 14:42:48 -260.880216 0.210235 BFGS: 20 14:42:49 -260.898834 0.209636 BFGS: 21 14:42:49 -260.917083 0.208939 BFGS: 22 14:42:49 -260.933878 0.208108 BFGS: 23 14:42:50 -260.948768 0.207120 BFGS: 24 14:42:50 -260.962078 0.205977 BFGS: 25 14:42:50 -260.974538 0.204694 BFGS: 26 14:42:51 -260.986828 0.203313 BFGS: 27 14:42:51 -260.999292 0.201870 BFGS: 28 14:42:51 -261.012123 0.200380 BFGS: 29 14:42:51 -261.025343 0.198857 BFGS: 30 14:42:52 -261.038887 0.197303 BFGS: 31 14:42:52 -261.052679 0.195721 BFGS: 32 14:42:52 -261.066623 0.194117 BFGS: 33 14:42:53 -261.080629 0.192496 BFGS: 34 14:42:53 -261.094619 0.190863 BFGS: 35 14:42:53 -261.108527 0.189215 BFGS: 36 14:42:54 -261.122301 0.187555 BFGS: 37 14:42:54 -261.135904 0.185883 BFGS: 38 14:42:54 -261.149306 0.184200 BFGS: 39 14:42:54 -261.162491 0.182506 BFGS: 40 14:42:55 -261.175449 0.180802 BFGS: 41 14:42:55 -261.188180 0.179089 BFGS: 42 14:42:55 -261.200688 0.177367 BFGS: 43 14:42:55 -261.212983 0.175637 BFGS: 44 14:42:56 -261.225080 0.173914 BFGS: 45 14:42:56 -261.236994 0.172184 BFGS: 46 14:42:56 -261.248739 0.170448 BFGS: 47 14:42:57 -261.260332 0.168706 BFGS: 48 14:42:57 -261.271789 0.166957 BFGS: 49 14:42:57 -261.283128 0.165206 BFGS: 50 14:42:58 -261.294364 0.163450 BFGS: 51 14:42:58 -261.305509 0.161688 BFGS: 52 14:42:58 -261.316578 0.159925 BFGS: 53 14:42:58 -261.327586 0.158155 BFGS: 54 14:42:58 -261.338541 0.156379 BFGS: 55 14:42:59 -261.349452 0.154595 BFGS: 56 14:42:59 -261.360327 0.152804 BFGS: 57 14:42:59 -261.371171 0.151005 BFGS: 58 14:43:00 -261.381991 0.149192 BFGS: 59 14:43:00 -261.392794 0.147367 BFGS: 60 14:43:00 -261.403584 0.145532 BFGS: 61 14:43:00 -261.414362 0.143688 BFGS: 62 14:43:00 -261.425127 0.141834 BFGS: 63 14:43:01 -261.435882 0.139971 BFGS: 64 14:43:01 -261.446626 0.138097 BFGS: 65 14:43:01 -261.457359 0.136214 BFGS: 66 14:43:01 -261.468079 0.134319 BFGS: 67 14:43:01 -261.478785 0.132413 BFGS: 68 14:43:02 -261.489475 0.130973 BFGS: 69 14:43:02 -261.500147 0.130668 BFGS: 70 14:43:02 -261.510799 0.130166 BFGS: 71 14:43:02 -261.521415 0.129477 BFGS: 72 14:43:02 -261.532000 0.128600 BFGS: 73 14:43:02 -261.542552 0.127550 BFGS: 74 14:43:03 -261.553075 0.126320 BFGS: 75 14:43:03 -261.563562 0.124919 BFGS: 76 14:43:03 -261.574006 0.123351 BFGS: 77 14:43:03 -261.584402 0.121618 BFGS: 78 14:43:04 -261.594743 0.119722 BFGS: 79 14:43:04 -261.605025 0.117668 BFGS: 80 14:43:04 -261.615241 0.115457 BFGS: 81 14:43:04 -261.625385 0.113093 BFGS: 82 14:43:04 -261.635452 0.110579 BFGS: 83 14:43:05 -261.645434 0.107916 BFGS: 84 14:43:05 -261.655324 0.105108 BFGS: 85 14:43:05 -261.665117 0.103796 BFGS: 86 14:43:05 -261.674806 0.104204 BFGS: 87 14:43:06 -261.684382 0.104488 BFGS: 88 14:43:06 -261.693840 0.104643 BFGS: 89 14:43:06 -261.703172 0.104667 BFGS: 90 14:43:06 -261.712370 0.104557 BFGS: 91 14:43:07 -261.721429 0.104307 BFGS: 92 14:43:07 -261.730339 0.103916 BFGS: 93 14:43:07 -261.739093 0.103378 BFGS: 94 14:43:07 -261.747687 0.102689 BFGS: 95 14:43:07 -261.756112 0.101843 BFGS: 96 14:43:08 -261.764358 0.100837 BFGS: 97 14:43:08 -261.772417 0.099664 BFGS: 98 14:43:08 -261.780282 0.098320 BFGS: 99 14:43:08 -261.787946 0.096795 BFGS: 100 14:43:09 -261.795402 0.095082 BFGS: 101 14:43:09 -261.802643 0.093171 BFGS: 102 14:43:09 -261.809658 0.091056 BFGS: 103 14:43:09 -261.816445 0.088725 BFGS: 104 14:43:10 -261.822998 0.086162 BFGS: 105 14:43:10 -261.829309 0.083348 BFGS: 106 14:43:10 -261.835386 0.080263 BFGS: 107 14:43:10 -261.841220 0.076873 BFGS: 108 14:43:11 -261.846808 0.073145 BFGS: 109 14:43:11 -261.852149 0.069035 BFGS: 110 14:43:11 -261.857249 0.064483 BFGS: 111 14:43:11 -261.862121 0.059408 BFGS: 112 14:43:12 -261.866791 0.053692 BFGS: 113 14:43:12 -261.871308 0.050025 BFGS: 114 14:43:13 -261.875780 0.047403 BFGS: 115 14:43:13 -261.880460 0.046613 BFGS: 116 14:43:13 -261.885898 0.051257 BFGS: 117 14:43:14 -261.890523 0.050103 BFGS: 118 14:43:14 -261.896244 0.043073 BFGS: 119 14:43:14 -261.900121 0.035578 BFGS: 120 14:43:14 -261.903229 0.031551 BFGS: 121 14:43:15 -261.905764 0.031708 BFGS: 122 14:43:15 -261.907808 0.031002 BFGS: 123 14:43:15 -261.909176 0.029245 BFGS: 124 14:43:15 -261.911195 0.030878 BFGS: 125 14:43:16 -261.913860 0.031981 BFGS: 126 14:43:16 -261.915689 0.031686 BFGS: 127 14:43:16 -261.917205 0.030800 BFGS: 128 14:43:16 -261.918479 0.029552 BFGS: 129 14:43:17 -261.919529 0.028046 BFGS: 130 14:43:17 -261.920388 0.026260 BFGS: 131 14:43:17 -261.921147 0.024080 BFGS: 132 14:43:17 -261.922033 0.024970 BFGS: 133 14:43:18 -261.923435 0.025836 BFGS: 134 14:43:18 -261.926293 0.026183 BFGS: 135 14:43:18 -261.929564 0.029316 BFGS: 136 14:43:19 -261.931382 0.031666 BFGS: 137 14:43:19 -261.932930 0.030102 BFGS: 138 14:43:19 -261.934526 0.029272 BFGS: 139 14:43:19 -261.936178 0.029889 BFGS: 140 14:43:20 -261.938144 0.029107 BFGS: 141 14:43:20 -261.939963 0.027780 BFGS: 142 14:43:20 -261.941297 0.026584 BFGS: 143 14:43:20 -261.942471 0.026558 BFGS: 144 14:43:21 -261.943571 0.025807 BFGS: 145 14:43:21 -261.944648 0.027147 BFGS: 146 14:43:21 -261.945750 0.028615 BFGS: 147 14:43:22 -261.946930 0.030065 BFGS: 148 14:43:22 -261.948257 0.031468 BFGS: 149 14:43:22 -261.949841 0.032763 BFGS: 150 14:43:22 -261.951899 0.035393 BFGS: 151 14:43:23 -261.954397 0.038123 BFGS: 152 14:43:23 -261.956988 0.042586 BFGS: 153 14:43:23 -261.959908 0.042567 BFGS: 154 14:43:24 -261.962780 0.038859 BFGS: 155 14:43:24 -261.966024 0.035527 BFGS: 156 14:43:24 -261.969270 0.039145 BFGS: 157 14:43:24 -261.971900 0.043092 BFGS: 158 14:43:25 -261.973534 0.041419 BFGS: 159 14:43:25 -261.975012 0.038176 BFGS: 160 14:43:25 -261.976479 0.034065 BFGS: 161 14:43:25 -261.977971 0.029621 BFGS: 162 14:43:26 -261.979530 0.028460 BFGS: 163 14:43:26 -261.981195 0.027989 BFGS: 164 14:43:26 -261.983021 0.028447 BFGS: 165 14:43:27 -261.985061 0.029505 BFGS: 166 14:43:27 -261.986804 0.029932 BFGS: 167 14:43:27 -261.988432 0.029562 BFGS: 168 14:43:27 -261.990080 0.029793 BFGS: 169 14:43:28 -261.991273 0.032881 BFGS: 170 14:43:28 -261.992609 0.033060 BFGS: 171 14:43:28 -261.994225 0.030549 BFGS: 172 14:43:28 -261.995471 0.031045 BFGS: 173 14:43:29 -261.996676 0.032678 BFGS: 174 14:43:29 -261.997991 0.033114 BFGS: 175 14:43:29 -261.999573 0.031958 BFGS: 176 14:43:30 -262.001200 0.028443 BFGS: 177 14:43:30 -262.003035 0.027983 BFGS: 178 14:43:30 -262.004858 0.027852 BFGS: 179 14:43:31 -262.006425 0.027672 BFGS: 180 14:43:31 -262.008194 0.027261 BFGS: 181 14:43:31 -262.009510 0.028324 BFGS: 182 14:43:31 -262.011209 0.028267 BFGS: 183 14:43:32 -262.012190 0.032024 BFGS: 184 14:43:32 -262.013045 0.030490 BFGS: 185 14:43:32 -262.013943 0.023639 BFGS: 186 14:43:32 -262.014893 0.021610 BFGS: 187 14:43:33 -262.016052 0.023820 BFGS: 188 14:43:33 -262.017408 0.025395 BFGS: 189 14:43:33 -262.018355 0.024110 BFGS: 190 14:43:34 -262.019299 0.020458 BFGS: 191 14:43:34 -262.020006 0.022195 BFGS: 192 14:43:34 -262.020749 0.020875 BFGS: 193 14:43:34 -262.021285 0.018098 BFGS: 194 14:43:35 -262.021723 0.016985 BFGS: 195 14:43:35 -262.022118 0.017392 BFGS: 196 14:43:35 -262.022491 0.016570 BFGS: 197 14:43:35 -262.022813 0.014383 BFGS: 198 14:43:36 -262.023106 0.011765 BFGS: 199 14:43:36 -262.023470 0.010754 BFGS: 200 14:43:36 -262.023864 0.010712 BFGS: 201 14:43:36 -262.024176 0.012485 BFGS: 202 14:43:37 -262.024385 0.011901 BFGS: 203 14:43:37 -262.024568 0.012363 BFGS: 204 14:43:37 -262.024760 0.012465 BFGS: 205 14:43:37 -262.024920 0.012112 BFGS: 206 14:43:38 -262.025026 0.011608 BFGS: 207 14:43:38 -262.025105 0.011237 BFGS: 208 14:43:38 -262.025187 0.011056 BFGS: 209 14:43:38 -262.025267 0.011152 BFGS: 210 14:43:39 -262.025328 0.011451 BFGS: 211 14:43:39 -262.025378 0.011764 BFGS: 212 14:43:39 -262.025435 0.012013 BFGS: 213 14:43:40 -262.025504 0.012103 BFGS: 214 14:43:40 -262.025572 0.011970 BFGS: 215 14:43:40 -262.025636 0.011717 BFGS: 216 14:43:40 -262.025706 0.011473 BFGS: 217 14:43:41 -262.025792 0.011338 BFGS: 218 14:43:41 -262.025884 0.011414 BFGS: 219 14:43:41 -262.025967 0.011663 BFGS: 220 14:43:42 -262.026042 0.011918 BFGS: 221 14:43:42 -262.026129 0.012055 BFGS: 222 14:43:42 -262.026243 0.011928 BFGS: 223 14:43:42 -262.026376 0.011431 BFGS: 224 14:43:42 -262.026512 0.010686 BFGS: 225 14:43:43 -262.026655 0.009910 BFGS: 226 14:43:43 -262.026825 0.009219 BFGS: 227 14:43:43 -262.027029 0.009510 BFGS: 228 14:43:43 -262.027253 0.009917 BFGS: 229 14:43:44 -262.027486 0.010246 BFGS: 230 14:43:44 -262.027740 0.011874 BFGS: 231 14:43:44 -262.028019 0.010436 BFGS: 232 14:43:44 -262.028295 0.010338 BFGS: 233 14:43:44 -262.028537 0.012089 BFGS: 234 14:43:45 -262.028749 0.010517 BFGS: 235 14:43:45 -262.028952 0.008868 BFGS: 236 14:43:45 -262.029140 0.009317 BFGS: 237 14:43:45 -262.029303 0.009377 BFGS: 238 14:43:46 -262.029453 0.008705 BFGS: 239 14:43:46 -262.029619 0.008964 BFGS: 240 14:43:46 -262.029806 0.009737 BFGS: 241 14:43:46 -262.029989 0.008986 BFGS: 242 14:43:47 -262.030138 0.007620 BFGS: 243 14:43:47 -262.030250 0.007456 BFGS: 244 14:43:47 -262.030337 0.008067 BFGS: 245 14:43:47 -262.030415 0.008551 BFGS: 246 14:43:47 -262.030497 0.008784 BFGS: 247 14:43:48 -262.030598 0.008590 BFGS: 248 14:43:48 -262.030715 0.007754 BFGS: 249 14:43:48 -262.030827 0.007357 BFGS: 250 14:43:48 -262.030922 0.009147 BFGS: 251 14:43:49 -262.031010 0.009238 BFGS: 252 14:43:49 -262.031103 0.006997 BFGS: 253 14:43:49 -262.031190 0.005827 BFGS: 254 14:43:49 -262.031257 0.005758 BFGS: 255 14:43:49 -262.031309 0.005280 BFGS: 256 14:43:50 -262.031365 0.005618 BFGS: 257 14:43:50 -262.031425 0.005132 BFGS: 258 14:43:50 -262.031474 0.004203 BFGS: 259 14:43:50 -262.031503 0.004274 BFGS: 260 14:43:51 -262.031522 0.004395 BFGS: 261 14:43:51 -262.031537 0.004446 BFGS: 262 14:43:51 -262.031548 0.004412 BFGS: 263 14:43:51 -262.031555 0.004332 BFGS: 264 14:43:51 -262.031562 0.004242 BFGS: 265 14:43:52 -262.031570 0.004157 BFGS: 266 14:43:52 -262.031577 0.004105 BFGS: 267 14:43:52 -262.031585 0.004094 BFGS: 268 14:43:52 -262.031593 0.004094 BFGS: 269 14:43:53 -262.031604 0.004069 BFGS: 270 14:43:53 -262.031619 0.003980 BFGS: 271 14:43:53 -262.031636 0.003818 BFGS: 272 14:43:53 -262.031650 0.003638 BFGS: 273 14:43:53 -262.031663 0.003787 BFGS: 274 14:43:54 -262.031680 0.003950 BFGS: 275 14:43:54 -262.031699 0.003950 BFGS: 276 14:43:54 -262.031718 0.003761 BFGS: 277 14:43:54 -262.031738 0.004550 BFGS: 278 14:43:54 -262.031763 0.005009 BFGS: 279 14:43:55 -262.031799 0.004843 BFGS: 280 14:43:55 -262.031842 0.004401 BFGS: 281 14:43:55 -262.031880 0.004588 BFGS: 282 14:43:55 -262.031908 0.003564 BFGS: 283 14:43:55 -262.031934 0.003546 BFGS: 284 14:43:56 -262.031964 0.003244 BFGS: 285 14:43:56 -262.031991 0.003356 BFGS: 286 14:43:56 -262.032011 0.003714 BFGS: 287 14:43:56 -262.032026 0.003586 BFGS: 288 14:43:56 -262.032044 0.003632 BFGS: 289 14:43:57 -262.032064 0.003611 BFGS: 290 14:43:57 -262.032084 0.003526 BFGS: 291 14:43:57 -262.032103 0.003659 BFGS: 292 14:43:57 -262.032120 0.003325 BFGS: 293 14:43:58 -262.032135 0.003284 BFGS: 294 14:43:58 -262.032144 0.003294 BFGS: 295 14:43:58 -262.032151 0.003313 BFGS: 296 14:43:58 -262.032158 0.003312 BFGS: 297 14:43:58 -262.032170 0.003259 BFGS: 298 14:43:59 -262.032186 0.003127 BFGS: 299 14:43:59 -262.032203 0.003631 BFGS: 300 14:43:59 -262.032219 0.003676 BFGS: 301 14:43:59 -262.032236 0.003112 BFGS: 302 14:43:59 -262.032257 0.003275 BFGS: 303 14:44:00 -262.032286 0.004046 BFGS: 304 14:44:00 -262.032320 0.004818 BFGS: 305 14:44:00 -262.032358 0.005493 BFGS: 306 14:44:00 -262.032399 0.005142 BFGS: 307 14:44:00 -262.032437 0.004127 BFGS: 308 14:44:01 -262.032464 0.003108 BFGS: 309 14:44:01 -262.032480 0.002554 BFGS: 310 14:44:01 -262.032490 0.001751 BFGS: 311 14:44:01 -262.032497 0.001094 BFGS: 312 14:44:01 -262.032501 0.001029 BFGS: 313 14:44:02 -262.032503 0.000983 BFGS: 314 14:44:02 -262.032504 0.000990 BFGS: 315 14:44:02 -262.032505 0.000986 BFGS: 316 14:44:02 -262.032507 0.000968 BFGS: 317 14:44:02 -262.032508 0.000942 BFGS: 318 14:44:03 -262.032508 0.000920 BFGS: 319 14:44:03 -262.032509 0.000909 BFGS: 320 14:44:03 -262.032510 0.000922 BFGS: 321 14:44:03 -262.032510 0.000918 BFGS: 322 14:44:04 -262.032510 0.000907 BFGS: 323 14:44:04 -262.032510 0.000896 BFGS: 324 14:44:04 -262.032511 0.000885 BFGS: 325 14:44:04 -262.032511 0.000875 BFGS: 326 14:44:04 -262.032511 0.000870 BFGS: 327 14:44:05 -262.032512 0.000869 BFGS: 328 14:44:05 -262.032512 0.000867 BFGS: 329 14:44:05 -262.032512 0.000858 BFGS: 330 14:44:05 -262.032513 0.000842 BFGS: 331 14:44:05 -262.032513 0.000825 BFGS: 332 14:44:06 -262.032513 0.000810 BFGS: 333 14:44:06 -262.032514 0.000797 BFGS: 334 14:44:06 -262.032514 0.000789 BFGS: 335 14:44:06 -262.032515 0.000841 BFGS: 336 14:44:07 -262.032516 0.001032 BFGS: 337 14:44:07 -262.032518 0.001055 BFGS: 338 14:44:07 -262.032519 0.000949 BFGS: 339 14:44:07 -262.032522 0.000931 BFGS: 340 14:44:07 -262.032524 0.001071 BFGS: 341 14:44:08 -262.032526 0.001087 BFGS: 342 14:44:08 -262.032528 0.000978 BFGS: 343 14:44:08 -262.032531 0.000921 BFGS: 344 14:44:08 -262.032533 0.000911 BFGS: 345 14:44:08 -262.032536 0.001169 BFGS: 346 14:44:09 -262.032538 0.001153 BFGS: 347 14:44:09 -262.032540 0.000915 BFGS: 348 14:44:09 -262.032542 0.000904 BFGS: 349 14:44:09 -262.032544 0.000902 BFGS: 350 14:44:09 -262.032545 0.000897 BFGS: 351 14:44:10 -262.032546 0.000738 BFGS: 352 14:44:10 -262.032547 0.000694 BFGS: 353 14:44:10 -262.032548 0.000584 BFGS: 354 14:44:10 -262.032549 0.000489 BFGS: 355 14:44:11 -262.032549 0.000391 BFGS: 356 14:44:11 -262.032549 0.000459 BFGS: 357 14:44:11 -262.032550 0.000407 BFGS: 358 14:44:11 -262.032550 0.000290 BFGS: 359 14:44:11 -262.032550 0.000252 BFGS: 360 14:44:12 -262.032550 0.000171 BFGS: 361 14:44:12 -262.032550 0.000147 BFGS: 362 14:44:12 -262.032550 0.000128 BFGS: 363 14:44:12 -262.032550 0.000154 BFGS: 364 14:44:12 -262.032550 0.000163 BFGS: 365 14:44:13 -262.032550 0.000119 BFGS: 366 14:44:13 -262.032550 0.000071 BFGS: 367 14:44:13 -262.032550 0.000049 BFGS: 368 14:44:13 -262.032550 0.000047 BFGS: 369 14:44:14 -262.032550 0.000045 BFGS: 370 14:44:14 -262.032550 0.000044 BFGS: 371 14:44:14 -262.032550 0.000056 BFGS: 372 14:44:14 -262.032550 0.000046 BFGS: 373 14:44:14 -262.032550 0.000034 BFGS: 374 14:44:15 -262.032550 0.000024 BFGS: 375 14:44:15 -262.032550 0.000017 BFGS: 376 14:44:15 -262.032550 0.000013 BFGS: 377 14:44:15 -262.032550 0.000011 BFGS: 378 14:44:15 -262.032550 0.000008 BFGS: 379 14:44:16 -262.032550 0.000007 BFGS: 380 14:44:16 -262.032550 0.000004 BFGS: 381 14:44:16 -262.032550 0.000003 BFGS: 382 14:44:16 -262.032550 0.000003 BFGS: 383 14:44:17 -262.032550 0.000002 BFGS: 384 14:44:17 -262.032550 0.000001 BFGS: 385 14:44:17 -262.032550 0.000001 BFGS: 386 14:44:17 -262.032550 0.000001 BFGS: 387 14:44:17 -262.032550 0.000001 BFGS: 388 14:44:18 -262.032550 0.000000 BFGS: 389 14:44:18 -262.032550 0.000000 BFGS: 390 14:44:18 -262.032550 0.000000 BFGS: 391 14:44:18 -262.032550 0.000000 BFGS: 392 14:44:19 -262.032550 0.000000 BFGS: 393 14:44:19 -262.032550 0.000000 BFGS: 394 14:44:19 -262.032550 0.000000 BFGS: 395 14:44:19 -262.032550 0.000000 BFGS: 396 14:44:19 -262.032550 0.000000 BFGS: 397 14:44:20 -262.032550 0.000000 BFGS: 398 14:44:20 -262.032550 0.000000 BFGS: 399 14:44:20 -262.032550 0.000000 BFGS: 400 14:44:20 -262.032550 0.000000 BFGS: 401 14:44:20 -262.032550 0.000000 BFGS: 402 14:44:21 -262.032550 0.000000 BFGS: 403 14:44:21 -262.032550 0.000000 BFGS: 404 14:44:21 -262.032550 0.000000 BFGS: 405 14:44:21 -262.032550 0.000000 BFGS: 406 14:44:21 -262.032550 0.000000 BFGS: 407 14:44:22 -262.032550 0.000000 BFGS: 408 14:44:22 -262.032550 0.000000 BFGS: 409 14:44:22 -262.032550 0.000000 BFGS: 410 14:44:22 -262.032550 0.000000 BFGS: 411 14:44:23 -262.032550 0.000000 BFGS: 412 14:44:23 -262.032550 0.000000 BFGS: 413 14:44:23 -262.032550 0.000000 BFGS: 414 14:44:23 -262.032550 0.000000 BFGS: 415 14:44:23 -262.032550 0.000000 BFGS: 416 14:44:24 -262.032550 0.000000 BFGS: 417 14:44:24 -262.032550 0.000000 BFGS: 418 14:44:24 -262.032550 0.000000 BFGS: 419 14:44:24 -262.032550 0.000000 BFGS: 420 14:44:24 -262.032550 0.000000 BFGS: 421 14:44:25 -262.032550 0.000000 Minimization converged after 421 steps. Maximum force component: 9.222434788468882e-09 eV/Angstrom Maximum stress component: 2.3660050175672688e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [9.12316857e-01 3.56947661e-33 5.92365176e-01] [8.76831432e-02 4.32094536e-33 4.07634824e-01] [4.12316857e-01 5.00000000e-01 5.92365176e-01] [5.87683143e-01 5.00000000e-01 4.07634824e-01] [2.40729015e-01 3.38160942e-33 3.65268645e-01] [7.59270985e-01 4.32094536e-33 6.34731355e-01] [7.40729015e-01 5.00000000e-01 3.65268645e-01] [2.59270985e-01 5.00000000e-01 6.34731355e-01] [6.53040714e-01 7.51468759e-33 7.02781215e-01] [3.46959286e-01 2.72407425e-33 2.97218785e-01] [1.53040714e-01 5.00000000e-01 7.02781215e-01] [8.46959286e-01 5.00000000e-01 2.97218785e-01] [1.83061702e-01 7.70255478e-33 8.37757257e-01] [8.16938298e-01 2.11350588e-33 1.62242743e-01] [6.83061702e-01 5.00000000e-01 8.37757257e-01] [3.16938298e-01 5.00000000e-01 1.62242743e-01] [4.16039087e-01 5.26028131e-33 6.98711475e-01] [5.83960913e-01 2.44227347e-33 3.01288525e-01] [9.16039087e-01 5.00000000e-01 6.98711475e-01] [8.39609131e-02 5.00000000e-01 3.01288525e-01] [8.58255859e-01 1.83170510e-33 6.88792321e-02] [1.41744141e-01 6.19961726e-33 9.31120768e-01] [3.58255859e-01 5.00000000e-01 6.88792321e-02] [6.41744141e-01 5.00000000e-01 9.31120768e-01] [9.22865039e-01 2.25440628e-33 4.70904123e-01] [7.71349608e-02 6.19961726e-33 5.29095877e-01] [4.22865039e-01 5.00000000e-01 4.70904123e-01] [5.77134961e-01 5.00000000e-01 5.29095877e-01] [1.34508297e-01 2.53549663e-01 2.95742640e-01] [8.65491703e-01 2.53549663e-01 7.04257360e-01] [6.34508297e-01 7.53549663e-01 2.95742640e-01] [3.65491703e-01 7.53549663e-01 7.04257360e-01] [8.65491703e-01 7.46450337e-01 7.04257360e-01] [1.34508297e-01 7.46450337e-01 2.95742640e-01] [3.65491703e-01 2.46450337e-01 7.04257360e-01] [6.34508297e-01 2.46450337e-01 2.95742640e-01] [5.66413967e-01 7.96459480e-01 8.69289462e-01] [4.33586033e-01 7.96459480e-01 1.30710538e-01] [6.64139674e-02 2.96459480e-01 8.69289462e-01] [9.33586033e-01 2.96459480e-01 1.30710538e-01] [4.33586033e-01 2.03540520e-01 1.30710538e-01] [5.66413967e-01 2.03540520e-01 8.69289462e-01] [9.33586033e-01 7.03540520e-01 1.30710538e-01] [6.64139674e-02 7.03540520e-01 8.69289462e-01] [3.36789482e-01 2.04972700e-01 5.12405608e-01] [6.63210518e-01 2.04972700e-01 4.87594392e-01] [8.36789482e-01 7.04972700e-01 5.12405608e-01] [1.63210518e-01 7.04972700e-01 4.87594392e-01] [6.63210518e-01 7.95027300e-01 4.87594392e-01] [3.36789482e-01 7.95027300e-01 5.12405608e-01] [1.63210518e-01 2.95027300e-01 4.87594392e-01] [8.36789482e-01 2.95027300e-01 5.12405608e-01] [7.58529215e-01 2.07144713e-01 9.19774669e-01] [2.41470785e-01 2.07144713e-01 8.02253309e-02] [2.58529215e-01 7.07144713e-01 9.19774669e-01] [7.41470785e-01 7.07144713e-01 8.02253309e-02] [2.41470785e-01 7.92855287e-01 8.02253309e-02] [7.58529215e-01 7.92855287e-01 9.19774669e-01] [7.41470785e-01 2.92855287e-01 8.02253309e-02] [2.58529215e-01 2.92855287e-01 9.19774669e-01] [4.86702467e-01 2.01297082e-01 5.44412545e-01] [5.13297533e-01 2.01297082e-01 4.55587455e-01] [9.86702467e-01 7.01297082e-01 5.44412545e-01] [1.32975327e-02 7.01297082e-01 4.55587455e-01] [5.13297533e-01 7.98702918e-01 4.55587455e-01] [4.86702467e-01 7.98702918e-01 5.44412545e-01] [1.32975327e-02 2.98702918e-01 4.55587455e-01] [9.86702467e-01 2.98702918e-01 5.44412545e-01] [3.43880624e-01 2.62828429e-01 3.45785211e-01] [6.56119376e-01 2.62828429e-01 6.54214789e-01] [8.43880624e-01 7.62828429e-01 3.45785211e-01] [1.56119376e-01 7.62828429e-01 6.54214789e-01] [6.56119376e-01 7.37171571e-01 6.54214789e-01] [3.43880624e-01 7.37171571e-01 3.45785211e-01] [1.56119376e-01 2.37171571e-01 6.54214789e-01] [8.43880624e-01 2.37171571e-01 3.45785211e-01] [6.66489612e-01 2.87400099e-01 7.54664200e-01] [3.33510388e-01 2.87400099e-01 2.45335800e-01] [1.66489612e-01 7.87400099e-01 7.54664200e-01] [8.33510388e-01 7.87400099e-01 2.45335800e-01] [3.33510388e-01 7.12599901e-01 2.45335800e-01] [6.66489612e-01 7.12599901e-01 7.54664200e-01] [8.33510388e-01 2.12599901e-01 2.45335800e-01] [1.66489612e-01 2.12599901e-01 7.54664200e-01] [2.91076931e-01 2.90061805e-01 3.83996614e-01] [7.08923069e-01 2.90061805e-01 6.16003386e-01] [7.91076931e-01 7.90061805e-01 3.83996614e-01] [2.08923069e-01 7.90061805e-01 6.16003386e-01] [7.08923069e-01 7.09938195e-01 6.16003386e-01] [2.91076931e-01 7.09938195e-01 3.83996614e-01] [2.08923069e-01 2.09938195e-01 6.16003386e-01] [7.91076931e-01 2.09938195e-01 3.83996614e-01] [4.23371212e-01 2.98003550e-01 6.72832359e-01] [5.76628788e-01 2.98003550e-01 3.27167641e-01] [9.23371212e-01 7.98003550e-01 6.72832359e-01] [7.66287884e-02 7.98003550e-01 3.27167641e-01] [5.76628788e-01 7.01996450e-01 3.27167641e-01] [4.23371212e-01 7.01996450e-01 6.72832359e-01] [7.66287884e-02 2.01996450e-01 3.27167641e-01] [9.23371212e-01 2.01996450e-01 6.72832359e-01] [5.47724378e-01 2.56409722e-01 7.17360403e-01] [4.52275622e-01 2.56409722e-01 2.82639597e-01] [4.77243779e-02 7.56409722e-01 7.17360403e-01] [9.52275622e-01 7.56409722e-01 2.82639597e-01] [4.52275622e-01 7.43590278e-01 2.82639597e-01] [5.47724378e-01 7.43590278e-01 7.17360403e-01] [9.52275622e-01 2.43590278e-01 2.82639597e-01] [4.77243779e-02 2.43590278e-01 7.17360403e-01] [3.84649094e-01 3.13854153e-01 4.34954133e-01] [6.15350906e-01 3.13854153e-01 5.65045867e-01] [8.84649094e-01 8.13854153e-01 4.34954133e-01] [1.15350906e-01 8.13854153e-01 5.65045867e-01] [6.15350906e-01 6.86145847e-01 5.65045867e-01] [3.84649094e-01 6.86145847e-01 4.34954133e-01] [1.15350906e-01 1.86145847e-01 5.65045867e-01] [8.84649094e-01 1.86145847e-01 4.34954133e-01] [4.29712758e-01 3.13851596e-01 6.23584603e-01] [5.70287242e-01 3.13851596e-01 3.76415397e-01] [9.29712758e-01 8.13851596e-01 6.23584603e-01] [7.02872425e-02 8.13851596e-01 3.76415397e-01] [5.70287242e-01 6.86148404e-01 3.76415397e-01] [4.29712758e-01 6.86148404e-01 6.23584603e-01] [7.02872425e-02 1.86148404e-01 3.76415397e-01] [9.29712758e-01 1.86148404e-01 6.23584603e-01] [2.51078578e-01 1.87120793e-01 3.89958516e-01] [7.48921422e-01 1.87120793e-01 6.10041484e-01] [7.51078578e-01 6.87120793e-01 3.89958516e-01] [2.48921422e-01 6.87120793e-01 6.10041484e-01] [7.48921422e-01 8.12879207e-01 6.10041484e-01] [2.51078578e-01 8.12879207e-01 3.89958516e-01] [2.48921422e-01 3.12879207e-01 6.10041484e-01] [7.51078578e-01 3.12879207e-01 3.89958516e-01] [6.16686455e-01 1.87165429e-01 6.65227803e-01] [3.83313545e-01 1.87165429e-01 3.34772197e-01] [1.16686455e-01 6.87165429e-01 6.65227803e-01] [8.83313545e-01 6.87165429e-01 3.34772197e-01] [3.83313545e-01 8.12834571e-01 3.34772197e-01] [6.16686455e-01 8.12834571e-01 6.65227803e-01] [8.83313545e-01 3.12834571e-01 3.34772197e-01] [1.16686455e-01 3.12834571e-01 6.65227803e-01] [6.63987455e-01 3.12340371e-01 8.07010457e-01] [3.36012545e-01 3.12340371e-01 1.92989543e-01] [1.63987455e-01 8.12340371e-01 8.07010457e-01] [8.36012545e-01 8.12340371e-01 1.92989543e-01] [3.36012545e-01 6.87659629e-01 1.92989543e-01] [6.63987455e-01 6.87659629e-01 8.07010457e-01] [8.36012545e-01 1.87659629e-01 1.92989543e-01] [1.63987455e-01 1.87659629e-01 8.07010457e-01] [4.42280842e-01 8.13466594e-01 7.35510493e-01] [5.57719158e-01 8.13466594e-01 2.64489507e-01] [9.42280842e-01 3.13466594e-01 7.35510493e-01] [5.77191582e-02 3.13466594e-01 2.64489507e-01] [5.57719158e-01 1.86533406e-01 2.64489507e-01] [4.42280842e-01 1.86533406e-01 7.35510493e-01] [5.77191582e-02 6.86533406e-01 2.64489507e-01] [9.42280842e-01 6.86533406e-01 7.35510493e-01] [8.26053854e-01 1.86872314e-01 3.04015924e-02] [1.73946146e-01 1.86872314e-01 9.69598408e-01] [3.26053854e-01 6.86872314e-01 3.04015924e-02] [6.73946146e-01 6.86872314e-01 9.69598408e-01] [1.73946146e-01 8.13127686e-01 9.69598408e-01] [8.26053854e-01 8.13127686e-01 3.04015924e-02] [6.73946146e-01 3.13127686e-01 9.69598408e-01] [3.26053854e-01 3.13127686e-01 3.04015924e-02]] cellpar = Cell([[29.90972467312593, -3.777050908894716e-18, 0.2829200299173704], [-1.1037562781071258e-18, 8.201240235563526, -1.0434320096346153e-17], [-26.4168711541419, -1.1430591990847208e-17, 11.563057686245827]]) forces = [[-4.35355088e-49 3.23481890e-30 -4.11561360e-48] [ 5.20980922e-30 1.61740945e-30 -2.28041104e-30] [-2.60490461e-30 -1.61740945e-30 1.14020552e-30] [ 4.35355088e-49 -3.23481890e-30 4.11561360e-48] [-4.79412935e-09 2.89549078e-27 -1.87736433e-09] [ 4.79412935e-09 -2.89549078e-27 1.87736433e-09] [-4.79412935e-09 2.89549078e-27 -1.87736433e-09] [ 4.79412935e-09 -2.89549078e-27 1.87736433e-09] [-6.51778967e-09 -1.47932927e-27 1.78022463e-09] [ 6.51778967e-09 1.47932927e-27 -1.78022463e-09] [-6.51778967e-09 -1.47932927e-27 1.78022463e-09] [ 6.51778967e-09 1.47932927e-27 -1.78022463e-09] [ 8.08681660e-09 -1.36792950e-27 3.53857044e-10] [-8.08681660e-09 1.36792950e-27 -3.53857044e-10] [ 8.08681660e-09 -1.36792950e-27 3.53857044e-10] [-8.08681660e-09 1.36792950e-27 -3.53857044e-10] [-6.31856682e-09 -4.90505897e-27 4.50249511e-09] [ 6.31856682e-09 4.90505897e-27 -4.50249511e-09] [-6.31856682e-09 -4.90505897e-27 4.50249511e-09] [ 6.31856682e-09 4.90505897e-27 -4.50249511e-09] [-4.53293158e-09 -1.10095173e-26 9.22243479e-09] [ 4.53293158e-09 1.10095173e-26 -9.22243479e-09] [-4.53293158e-09 -1.10096184e-26 9.22243479e-09] [ 4.53293158e-09 1.10096184e-26 -9.22243479e-09] [-2.58472148e-09 -2.51365841e-27 2.24754046e-09] [ 2.58472148e-09 2.51375950e-27 -2.24754046e-09] [-2.58472148e-09 -2.51365841e-27 2.24754046e-09] [ 2.58472148e-09 2.51365841e-27 -2.24754046e-09] [ 5.39637312e-09 -6.39993725e-28 1.78703117e-11] [-5.39637312e-09 6.39993725e-28 -1.78703117e-11] [ 5.39637312e-09 -6.39993725e-28 1.78703117e-11] [-5.39637312e-09 6.39993725e-28 -1.78703117e-11] [ 2.43886066e-09 -3.39551418e-11 -7.17236901e-10] [-2.43886066e-09 -3.39551418e-11 7.17236901e-10] [ 2.43886066e-09 -3.39551418e-11 -7.17236901e-10] [-2.43886066e-09 -3.39551418e-11 7.17236901e-10] [-2.43886066e-09 3.39551418e-11 7.17236901e-10] [ 2.43886066e-09 3.39551418e-11 -7.17236901e-10] [-2.43886066e-09 3.39551418e-11 7.17236901e-10] [ 2.43886066e-09 3.39551418e-11 -7.17236901e-10] [ 1.51698237e-09 1.03535701e-09 -1.16539285e-09] [-1.51698237e-09 1.03535701e-09 1.16539285e-09] [ 1.51698237e-09 1.03535701e-09 -1.16539285e-09] [-1.51698237e-09 1.03535701e-09 1.16539285e-09] [-1.51698237e-09 -1.03535701e-09 1.16539285e-09] [ 1.51698237e-09 -1.03535701e-09 -1.16539285e-09] [-1.51698237e-09 -1.03535701e-09 1.16539285e-09] [ 1.51698237e-09 -1.03535701e-09 -1.16539285e-09] [ 4.24102217e-09 8.41888793e-10 -2.40207064e-10] [-4.24102217e-09 8.41888793e-10 2.40207064e-10] [ 4.24102217e-09 8.41888793e-10 -2.40207064e-10] [-4.24102217e-09 8.41888793e-10 2.40207064e-10] [-4.24102217e-09 -8.41888793e-10 2.40207064e-10] [ 4.24102217e-09 -8.41888793e-10 -2.40207064e-10] [-4.24102217e-09 -8.41888793e-10 2.40207064e-10] [ 4.24102217e-09 -8.41888793e-10 -2.40207064e-10] [ 4.75996106e-09 1.73654855e-09 -9.22300640e-10] [-4.75996106e-09 1.73654855e-09 9.22300640e-10] [ 4.75996106e-09 1.73654855e-09 -9.22300640e-10] [-4.75996106e-09 1.73654855e-09 9.22300640e-10] [-4.75996106e-09 -1.73654855e-09 9.22300640e-10] [ 4.75996106e-09 -1.73654855e-09 -9.22300640e-10] [-4.75996106e-09 -1.73654855e-09 9.22300640e-10] [ 4.75996106e-09 -1.73654855e-09 -9.22300640e-10] [-2.32999648e-09 -2.33536507e-09 6.08118845e-10] [ 2.32999648e-09 -2.33536507e-09 -6.08118845e-10] [-2.32999648e-09 -2.33536507e-09 6.08118845e-10] [ 2.32999648e-09 -2.33536507e-09 -6.08118845e-10] [ 2.32999648e-09 2.33536507e-09 -6.08118845e-10] [-2.32999648e-09 2.33536507e-09 6.08118845e-10] [ 2.32999648e-09 2.33536507e-09 -6.08118845e-10] [-2.32999648e-09 2.33536507e-09 6.08118845e-10] [ 9.33025180e-10 -1.67539771e-09 4.43804080e-10] [-9.33025180e-10 -1.67539771e-09 -4.43804080e-10] [ 9.33025180e-10 -1.67539771e-09 4.43804080e-10] [-9.33025180e-10 -1.67539771e-09 -4.43804080e-10] [-9.33025180e-10 1.67539771e-09 -4.43804080e-10] [ 9.33025180e-10 1.67539771e-09 4.43804080e-10] [-9.33025180e-10 1.67539771e-09 -4.43804080e-10] [ 9.33025180e-10 1.67539771e-09 4.43804080e-10] [-4.99258573e-10 4.10303364e-10 -3.37382981e-09] [ 4.99258573e-10 4.10303364e-10 3.37382981e-09] [-4.99258573e-10 4.10303364e-10 -3.37382981e-09] [ 4.99258573e-10 4.10303364e-10 3.37382981e-09] [ 4.99258573e-10 -4.10303364e-10 3.37382981e-09] [-4.99258573e-10 -4.10303364e-10 -3.37382981e-09] [ 4.99258573e-10 -4.10303364e-10 3.37382981e-09] [-4.99258573e-10 -4.10303364e-10 -3.37382981e-09] [-1.73420838e-09 1.27047269e-09 -7.42577735e-10] [ 1.73420838e-09 1.27047269e-09 7.42577735e-10] [-1.73420838e-09 1.27047269e-09 -7.42577735e-10] [ 1.73420838e-09 1.27047269e-09 7.42577735e-10] [ 1.73420838e-09 -1.27047269e-09 7.42577735e-10] [-1.73420838e-09 -1.27047269e-09 -7.42577735e-10] [ 1.73420838e-09 -1.27047269e-09 7.42577735e-10] [-1.73420838e-09 -1.27047269e-09 -7.42577735e-10] [ 5.09691323e-10 4.77765825e-09 -9.03634821e-11] [-5.09691323e-10 4.77765825e-09 9.03634821e-11] [ 5.09691323e-10 4.77765825e-09 -9.03634821e-11] [-5.09691323e-10 4.77765825e-09 9.03634821e-11] [-5.09691323e-10 -4.77765825e-09 9.03634821e-11] [ 5.09691323e-10 -4.77765825e-09 -9.03634821e-11] [-5.09691323e-10 -4.77765825e-09 9.03634821e-11] [ 5.09691323e-10 -4.77765825e-09 -9.03634821e-11] [ 3.59466898e-09 2.39096685e-10 -2.68215998e-09] [-3.59466898e-09 2.39096685e-10 2.68215998e-09] [ 3.59466898e-09 2.39096685e-10 -2.68215998e-09] [-3.59466898e-09 2.39096685e-10 2.68215998e-09] [-3.59466898e-09 -2.39096685e-10 2.68215998e-09] [ 3.59466898e-09 -2.39096685e-10 -2.68215998e-09] [-3.59466898e-09 -2.39096685e-10 2.68215998e-09] [ 3.59466898e-09 -2.39096685e-10 -2.68215998e-09] [-9.30255113e-10 -4.15915432e-10 -2.37893592e-09] [ 9.30255113e-10 -4.15915432e-10 2.37893592e-09] [-9.30255113e-10 -4.15915432e-10 -2.37893592e-09] [ 9.30255113e-10 -4.15915432e-10 2.37893592e-09] [ 9.30255113e-10 4.15915432e-10 2.37893592e-09] [-9.30255113e-10 4.15915432e-10 -2.37893592e-09] [ 9.30255113e-10 4.15915432e-10 2.37893592e-09] [-9.30255113e-10 4.15915432e-10 -2.37893592e-09] [ 2.72125259e-09 3.10936854e-10 4.91842556e-10] [-2.72125259e-09 3.10936854e-10 -4.91842556e-10] [ 2.72125259e-09 3.10936854e-10 4.91842556e-10] [-2.72125259e-09 3.10936854e-10 -4.91842556e-10] [-2.72125259e-09 -3.10936854e-10 -4.91842556e-10] [ 2.72125259e-09 -3.10936854e-10 4.91842556e-10] [-2.72125259e-09 -3.10936854e-10 -4.91842556e-10] [ 2.72125259e-09 -3.10936854e-10 4.91842556e-10] [-2.06161570e-09 2.48506107e-09 -3.91534271e-10] [ 2.06161570e-09 2.48506107e-09 3.91534271e-10] [-2.06161570e-09 2.48506107e-09 -3.91534271e-10] [ 2.06161570e-09 2.48506107e-09 3.91534271e-10] [ 2.06161570e-09 -2.48506107e-09 3.91534271e-10] [-2.06161570e-09 -2.48506107e-09 -3.91534271e-10] [ 2.06161570e-09 -2.48506107e-09 3.91534271e-10] [-2.06161570e-09 -2.48506107e-09 -3.91534271e-10] [ 1.58010433e-09 -3.89772118e-09 -8.27060590e-10] [-1.58010433e-09 -3.89772118e-09 8.27060590e-10] [ 1.58010433e-09 -3.89772118e-09 -8.27060590e-10] [-1.58010433e-09 -3.89772118e-09 8.27060590e-10] [-1.58010433e-09 3.89772118e-09 8.27060590e-10] [ 1.58010433e-09 3.89772118e-09 -8.27060590e-10] [-1.58010433e-09 3.89772118e-09 8.27060590e-10] [ 1.58010433e-09 3.89772118e-09 -8.27060590e-10] [-2.78262191e-09 -3.57634002e-10 2.62196493e-09] [ 2.78262191e-09 -3.57634002e-10 -2.62196493e-09] [-2.78262191e-09 -3.57634002e-10 2.62196493e-09] [ 2.78262191e-09 -3.57634002e-10 -2.62196493e-09] [ 2.78262191e-09 3.57634002e-10 -2.62196493e-09] [-2.78262191e-09 3.57634002e-10 2.62196493e-09] [ 2.78262191e-09 3.57634002e-10 -2.62196493e-09] [-2.78262191e-09 3.57634002e-10 2.62196493e-09] [-2.36463295e-09 -6.37063627e-09 -9.80408022e-13] [ 2.36463295e-09 -6.37063627e-09 9.80408022e-13] [-2.36463295e-09 -6.37063627e-09 -9.80408022e-13] [ 2.36463295e-09 -6.37063627e-09 9.80408022e-13] [ 2.36463295e-09 6.37063627e-09 9.80408022e-13] [-2.36463295e-09 6.37063627e-09 -9.80408022e-13] [ 2.36463295e-09 6.37063627e-09 9.80408022e-13] [-2.36463295e-09 6.37063627e-09 -9.80408022e-13] [ 3.02253714e-09 2.37996019e-09 6.19768226e-09] [-3.02253714e-09 2.37996019e-09 -6.19768226e-09] [ 3.02253714e-09 2.37996019e-09 6.19768226e-09] [-3.02253714e-09 2.37996019e-09 -6.19768226e-09] [-3.02253714e-09 -2.37996019e-09 -6.19768226e-09] [ 3.02253714e-09 -2.37996019e-09 6.19768226e-09] [-3.02253714e-09 -2.37996019e-09 -6.19768226e-09] [ 3.02253714e-09 -2.37996019e-09 6.19768226e-09]] stress = [-2.36600502e-11 -2.62150563e-12 6.02535404e-12 -5.81523671e-28 4.64586016e-12 -3.22874523e-30] energy per atom = -1.5597175615098455 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0