element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP48_14_8e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['7.2475', '1.7269679', '1.0006071', '119.8123', '0.44175683', '0.64520378', '0.77053384', '0.47877662', '0.63024278', '0.42242432', '0.7374235', '0.53843772', '0.21882708', '0.76315106', '0.5385821', '0.78149727', '0.021854309', '0.63072066', '0.5767554', '0.058623696', '0.64519421', '0.22853374', '0.74998729', '0.75007316', '0.74882133', '0.25030205', '0.63087463', '0.99968214', '0.60758663', '0.64257015', '0.68036626', '0.89288348', '0.64255846', '0.31867663', '0.25679616', '0.59152769', '0.21696328', '0.24350934', '0.59171484', '0.782228'] Parameter values for parameter set 1: ['7.1884', '1.8616799', '1.158255', '117.4578', '0.76221936', '0.27423446', '0.70554927', '0.0070771222', '0.38226608', '0.25451781', '0.77110578', '0.3700638', '0.42357297', '0.41866296', '0.34883039', '0.44604467', '0.21676871', '0.38840228', '0.74774641', '0.72348784', '0.4681005', '0.67919019', '0.59796136', '0.40344336', '0.06524392', '0.2433188', '0.39123386', '0.092092399', '0.67302493', '0.3660272', '0.56372506', '0.34112115', '0.39683084', '0.95387154', '0.23639768', '0.41349573', '0.28337999', '0.78897628', '0.34491075', '0.24237612'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.55824317 0.35479622 0.32877701] [0.52122338 0.36975722 0.9436477 ] [0.2625765 0.46156228 0.48140358] [0.23684894 0.4614179 0.01834621] [0.97814569 0.36927934 0.55490109] [0.9413763 0.35480579 0.16991004] [0.25001271 0.24992684 0.99883404] [0.74969795 0.36912537 0.74938009] [0.39241337 0.35742985 0.07277963] [0.10711652 0.35744154 0.42579315] [0.74320384 0.40847231 0.96016712] [0.75649066 0.40828516 0.53871866]] spacegroup = 14 cell = [[7.2703, 0, 0], [0, 12.5162, 0], [-3.6395224915884, 0, 6.2724739651291]] ========================================= Step Time Energy fmax BFGS: 0 13:23:36 -931.752295 3.2578 BFGS: 1 13:23:36 -934.726630 1.2468 BFGS: 2 13:23:37 -935.339314 0.7737 BFGS: 3 13:23:37 -935.566519 0.2508 BFGS: 4 13:23:37 -935.576055 0.2586 BFGS: 5 13:23:38 -935.599902 0.2675 BFGS: 6 13:23:38 -935.620099 0.2592 BFGS: 7 13:23:38 -935.638513 0.2310 BFGS: 8 13:23:38 -935.653345 0.1917 BFGS: 9 13:23:39 -935.664493 0.1461 BFGS: 10 13:23:39 -935.673872 0.1145 BFGS: 11 13:23:39 -935.680381 0.1025 BFGS: 12 13:23:39 -935.685408 0.0959 BFGS: 13 13:23:40 -935.691434 0.0970 BFGS: 14 13:23:40 -935.698250 0.0955 BFGS: 15 13:23:40 -935.703593 0.0955 BFGS: 16 13:23:40 -935.707380 0.0930 BFGS: 17 13:23:41 -935.713874 0.1002 BFGS: 18 13:23:41 -935.723107 0.1234 BFGS: 19 13:23:41 -935.726768 0.0837 BFGS: 20 13:23:41 -935.728411 0.0848 BFGS: 21 13:23:41 -935.729460 0.0861 BFGS: 22 13:23:41 -935.732515 0.0865 BFGS: 23 13:23:42 -935.735850 0.0967 BFGS: 24 13:23:42 -935.740306 0.0813 BFGS: 25 13:23:42 -935.747226 0.0770 BFGS: 26 13:23:42 -935.753478 0.0876 BFGS: 27 13:23:42 -935.760079 0.0866 BFGS: 28 13:23:43 -935.766290 0.0785 BFGS: 29 13:23:43 -935.769397 0.0641 BFGS: 30 13:23:43 -935.770609 0.0612 BFGS: 31 13:23:43 -935.771718 0.0588 BFGS: 32 13:23:43 -935.771220 0.0556 BFGS: 33 13:23:44 -935.772663 0.0514 BFGS: 34 13:23:44 -935.772946 0.0561 BFGS: 35 13:23:45 -935.774296 0.0613 BFGS: 36 13:23:45 -935.773574 0.0674 BFGS: 37 13:23:46 -935.776164 0.0507 BFGS: 38 13:23:46 -935.776313 0.0423 BFGS: 39 13:23:46 -935.776407 0.0473 BFGS: 40 13:23:47 -935.775196 0.0776 BFGS: 41 13:23:47 -935.776954 0.1184 BFGS: 42 13:23:47 -935.780943 0.1178 BFGS: 43 13:23:48 -935.783102 0.0749 BFGS: 44 13:23:48 -935.783414 0.0410 BFGS: 45 13:23:48 -935.783931 0.0410 BFGS: 46 13:23:49 -935.784500 0.0457 BFGS: 47 13:23:49 -935.784555 0.0445 BFGS: 48 13:23:49 -935.786287 0.0228 BFGS: 49 13:23:49 -935.785745 0.0190 BFGS: 50 13:23:50 -935.785781 0.0180 BFGS: 51 13:23:50 -935.785853 0.0171 BFGS: 52 13:23:50 -935.785948 0.0220 BFGS: 53 13:23:51 -935.785933 0.0276 BFGS: 54 13:23:51 -935.787088 0.0230 BFGS: 55 13:23:51 -935.787273 0.0227 BFGS: 56 13:23:51 -935.787950 0.0210 BFGS: 57 13:23:51 -935.789230 0.0206 BFGS: 58 13:23:51 -935.789527 0.0199 BFGS: 59 13:23:52 -935.790453 0.0114 BFGS: 60 13:23:52 -935.788843 0.0096 BFGS: 61 13:23:52 -935.788875 0.0074 BFGS: 62 13:23:52 -935.788913 0.0083 BFGS: 63 13:23:52 -935.788946 0.0097 BFGS: 64 13:23:52 -935.788979 0.0066 BFGS: 65 13:23:52 -935.789419 0.0061 BFGS: 66 13:23:53 -935.788891 0.0061 BFGS: 67 13:23:53 -935.788897 0.0079 BFGS: 68 13:23:53 -935.788934 0.0078 BFGS: 69 13:23:53 -935.788957 0.0047 BFGS: 70 13:23:53 -935.789532 0.0038 BFGS: 71 13:23:53 -935.789524 0.0030 BFGS: 72 13:23:53 -935.789546 0.0023 BFGS: 73 13:23:53 -935.789541 0.0015 BFGS: 74 13:23:54 -935.789549 0.0014 BFGS: 75 13:23:54 -935.789551 0.0012 BFGS: 76 13:23:54 -935.789560 0.0009 BFGS: 77 13:23:54 -935.789555 0.0008 BFGS: 78 13:23:55 -935.789567 0.0008 BFGS: 79 13:23:55 -935.789411 0.0010 BFGS: 80 13:23:55 -935.789413 0.0008 BFGS: 81 13:23:55 -935.789577 0.0007 BFGS: 82 13:23:55 -935.789577 0.0005 BFGS: 83 13:23:56 -935.789577 0.0005 BFGS: 84 13:23:56 -935.789586 0.0005 BFGS: 85 13:23:56 -935.789581 0.0005 BFGS: 86 13:23:56 -935.789581 0.0005 BFGS: 87 13:23:57 -935.789583 0.0005 BFGS: 88 13:23:57 -935.789574 0.0005 BFGS: 89 13:23:57 -935.789580 0.0005 BFGS: 90 13:23:57 -935.789579 0.0005 BFGS: 91 13:23:58 -935.789580 0.0006 BFGS: 92 13:23:58 -935.789576 0.0006 BFGS: 93 13:23:58 -935.789570 0.0005 BFGS: 94 13:23:58 -935.789578 0.0005 BFGS: 95 13:23:59 -935.789582 0.0004 BFGS: 96 13:23:59 -935.789577 0.0003 BFGS: 97 13:23:59 -935.789414 0.0003 BFGS: 98 13:23:59 -935.789576 0.0004 BFGS: 99 13:24:00 -935.789424 0.0004 BFGS: 100 13:24:00 -935.789575 0.0004 BFGS: 101 13:24:00 -935.789418 0.0004 BFGS: 102 13:24:00 -935.789565 0.0002 BFGS: 103 13:24:00 -935.789572 0.0001 BFGS: 104 13:24:00 -935.789580 0.0001 BFGS: 105 13:24:00 -935.789575 0.0001 BFGS: 106 13:24:01 -935.789566 0.0001 BFGS: 107 13:24:01 -935.789564 0.0001 BFGS: 108 13:24:01 -935.789583 0.0001 BFGS: 109 13:24:01 -935.789578 0.0001 BFGS: 110 13:24:01 -935.789574 0.0001 BFGS: 111 13:24:02 -935.789574 0.0000 BFGS: 112 13:24:02 -935.789580 0.0000 BFGS: 113 13:24:02 -935.789577 0.0000 BFGS: 114 13:24:02 -935.789578 0.0000 BFGS: 115 13:24:02 -935.789581 0.0000 BFGS: 116 13:24:03 -935.789567 0.0000 BFGS: 117 13:24:03 -935.789577 0.0000 BFGS: 118 13:24:03 -935.789586 0.0000 BFGS: 119 13:24:03 -935.789589 0.0000 BFGS: 120 13:24:04 -935.789574 0.0000 BFGS: 121 13:24:04 -935.789417 0.0001 BFGS: 122 13:24:04 -935.789575 0.0000 BFGS: 123 13:24:04 -935.789590 0.0000 BFGS: 124 13:24:04 -935.789581 0.0000 BFGS: 125 13:24:04 -935.789589 0.0000 BFGS: 126 13:24:04 -935.789584 0.0000 BFGS: 127 13:24:04 -935.789586 0.0000 BFGS: 128 13:24:05 -935.789580 0.0000 BFGS: 129 13:24:05 -935.789578 0.0000 BFGS: 130 13:24:05 -935.789587 0.0000 BFGS: 131 13:24:05 -935.789584 0.0000 BFGS: 132 13:24:05 -935.789574 0.0000 BFGS: 133 13:24:05 -935.789577 0.0000 BFGS: 134 13:24:05 -935.789417 0.0001 BFGS: 135 13:24:05 -935.789579 0.0000 BFGS: 136 13:24:05 -935.789577 0.0000 BFGS: 137 13:24:05 -935.789577 0.0000 BFGS: 138 13:24:06 -935.789579 0.0000 BFGS: 139 13:24:06 -935.789578 0.0000 BFGS: 140 13:24:06 -935.789579 0.0000 BFGS: 141 13:24:06 -935.789582 0.0000 BFGS: 142 13:24:06 -935.789580 0.0000 BFGS: 143 13:24:06 -935.789582 0.0000 BFGS: 144 13:24:06 -935.789577 0.0000 BFGS: 145 13:24:06 -935.789588 0.0000 BFGS: 146 13:24:06 -935.789582 0.0000 BFGS: 147 13:24:06 -935.789417 0.0001 BFGS: 148 13:24:06 -935.789417 0.0001 BFGS: 149 13:24:07 -935.789578 0.0000 BFGS: 150 13:24:07 -935.789579 0.0000 BFGS: 151 13:24:07 -935.789578 0.0000 BFGS: 152 13:24:07 -935.789578 0.0000 BFGS: 153 13:24:07 -935.789579 0.0000 BFGS: 154 13:24:07 -935.789575 0.0000 BFGS: 155 13:24:07 -935.789577 0.0000 BFGS: 156 13:24:07 -935.789579 0.0000 BFGS: 157 13:24:08 -935.789579 0.0000 BFGS: 158 13:24:08 -935.789577 0.0000 BFGS: 159 13:24:08 -935.789419 0.0001 BFGS: 160 13:24:08 -935.789580 0.0000 BFGS: 161 13:24:08 -935.789577 0.0000 BFGS: 162 13:24:08 -935.789581 0.0000 BFGS: 163 13:24:09 -935.789423 0.0001 BFGS: 164 13:24:09 -935.789419 0.0002 BFGS: 165 13:24:09 -935.789586 0.0000 BFGS: 166 13:24:09 -935.789571 0.0000 BFGS: 167 13:24:09 -935.789422 0.0001 BFGS: 168 13:24:09 -935.789568 0.0000 BFGS: 169 13:24:09 -935.789589 0.0000 BFGS: 170 13:24:10 -935.789580 0.0000 BFGS: 171 13:24:10 -935.789584 0.0000 BFGS: 172 13:24:10 -935.789585 0.0000 BFGS: 173 13:24:10 -935.789582 0.0000 BFGS: 174 13:24:10 -935.789584 0.0000 BFGS: 175 13:24:10 -935.789585 0.0000 BFGS: 176 13:24:10 -935.789427 0.0001 BFGS: 177 13:24:10 -935.789582 0.0000 BFGS: 178 13:24:10 -935.789583 0.0000 BFGS: 179 13:24:10 -935.789579 0.0000 BFGS: 180 13:24:10 -935.789584 0.0000 BFGS: 181 13:24:11 -935.789580 0.0000 BFGS: 182 13:24:11 -935.789426 0.0001 BFGS: 183 13:24:11 -935.789579 0.0000 BFGS: 184 13:24:11 -935.789578 0.0000 BFGS: 185 13:24:11 -935.789423 0.0001 BFGS: 186 13:24:11 -935.789583 0.0000 BFGS: 187 13:24:12 -935.789578 0.0000 BFGS: 188 13:24:12 -935.789578 0.0000 BFGS: 189 13:24:12 -935.789582 0.0000 BFGS: 190 13:24:12 -935.789579 0.0000 BFGS: 191 13:24:13 -935.789421 0.0001 BFGS: 192 13:24:13 -935.789585 0.0000 BFGS: 193 13:24:13 -935.789582 0.0000 BFGS: 194 13:24:13 -935.789579 0.0000 BFGS: 195 13:24:13 -935.789583 0.0000 BFGS: 196 13:24:14 -935.789418 0.0001 BFGS: 197 13:24:14 -935.789587 0.0000 BFGS: 198 13:24:14 -935.789583 0.0000 BFGS: 199 13:24:14 -935.789581 0.0000 BFGS: 200 13:24:15 -935.789581 0.0000 BFGS: 201 13:24:15 -935.789581 0.0000 BFGS: 202 13:24:15 -935.789579 0.0000 BFGS: 203 13:24:15 -935.789582 0.0000 BFGS: 204 13:24:16 -935.789421 0.0001 BFGS: 205 13:24:16 -935.789423 0.0001 BFGS: 206 13:24:16 -935.789583 0.0000 BFGS: 207 13:24:16 -935.789583 0.0000 BFGS: 208 13:24:16 -935.789579 0.0000 BFGS: 209 13:24:16 -935.789580 0.0000 BFGS: 210 13:24:17 -935.789580 0.0000 BFGS: 211 13:24:17 -935.789579 0.0000 BFGS: 212 13:24:17 -935.789424 0.0001 BFGS: 213 13:24:17 -935.789584 0.0000 BFGS: 214 13:24:17 -935.789575 0.0000 BFGS: 215 13:24:18 -935.789579 0.0000 BFGS: 216 13:24:18 -935.789581 0.0000 BFGS: 217 13:24:18 -935.789582 0.0000 BFGS: 218 13:24:19 -935.789580 0.0000 BFGS: 219 13:24:19 -935.789582 0.0000 BFGS: 220 13:24:19 -935.789584 0.0000 BFGS: 221 13:24:19 -935.789580 0.0000 BFGS: 222 13:24:19 -935.789421 0.0001 BFGS: 223 13:24:19 -935.789426 0.0001 BFGS: 224 13:24:20 -935.789426 0.0001 BFGS: 225 13:24:20 -935.789573 0.0000 BFGS: 226 13:24:20 -935.789582 0.0000 BFGS: 227 13:24:20 -935.789574 0.0000 BFGS: 228 13:24:20 -935.789577 0.0000 BFGS: 229 13:24:20 -935.789578 0.0000 BFGS: 230 13:24:20 -935.789576 0.0000 BFGS: 231 13:24:20 -935.789416 0.0001 BFGS: 232 13:24:21 -935.789580 0.0000 BFGS: 233 13:24:21 -935.789576 0.0000 BFGS: 234 13:24:21 -935.789419 0.0001 BFGS: 235 13:24:21 -935.789582 0.0000 BFGS: 236 13:24:21 -935.789424 0.0001 BFGS: 237 13:24:21 -935.789580 0.0000 BFGS: 238 13:24:21 -935.789582 0.0000 BFGS: 239 13:24:21 -935.789579 0.0000 BFGS: 240 13:24:21 -935.789582 0.0000 BFGS: 241 13:24:21 -935.789580 0.0000 BFGS: 242 13:24:22 -935.789419 0.0001 BFGS: 243 13:24:22 -935.789582 0.0000 BFGS: 244 13:24:22 -935.789581 0.0000 BFGS: 245 13:24:22 -935.789581 0.0000 BFGS: 246 13:24:22 -935.789579 0.0000 BFGS: 247 13:24:22 -935.789425 0.0001 BFGS: 248 13:24:22 -935.789579 0.0000 BFGS: 249 13:24:22 -935.789584 0.0000 BFGS: 250 13:24:22 -935.789576 0.0000 BFGS: 251 13:24:22 -935.789578 0.0000 BFGS: 252 13:24:23 -935.789583 0.0000 BFGS: 253 13:24:23 -935.789580 0.0000 BFGS: 254 13:24:23 -935.789423 0.0001 BFGS: 255 13:24:23 -935.789581 0.0000 BFGS: 256 13:24:23 -935.789582 0.0000 BFGS: 257 13:24:24 -935.789578 0.0000 BFGS: 258 13:24:24 -935.789583 0.0000 BFGS: 259 13:24:24 -935.789579 0.0000 BFGS: 260 13:24:24 -935.789425 0.0001 BFGS: 261 13:24:24 -935.789579 0.0000 BFGS: 262 13:24:25 -935.789425 0.0001 BFGS: 263 13:24:25 -935.789582 0.0000 BFGS: 264 13:24:25 -935.789579 0.0000 BFGS: 265 13:24:26 -935.789582 0.0000 BFGS: 266 13:24:26 -935.789579 0.0000 BFGS: 267 13:24:26 -935.789581 0.0000 BFGS: 268 13:24:26 -935.789423 0.0001 BFGS: 269 13:24:27 -935.789581 0.0000 BFGS: 270 13:24:27 -935.789582 0.0000 BFGS: 271 13:24:27 -935.789582 0.0000 BFGS: 272 13:24:28 -935.789421 0.0001 BFGS: 273 13:24:28 -935.789581 0.0000 BFGS: 274 13:24:28 -935.789422 0.0001 BFGS: 275 13:24:28 -935.789424 0.0001 BFGS: 276 13:24:29 -935.789583 0.0000 BFGS: 277 13:24:29 -935.789583 0.0000 BFGS: 278 13:24:29 -935.789580 0.0000 BFGS: 279 13:24:29 -935.789582 0.0000 BFGS: 280 13:24:30 -935.789580 0.0000 BFGS: 281 13:24:30 -935.789583 0.0000 BFGS: 282 13:24:30 -935.789578 0.0000 BFGS: 283 13:24:31 -935.789581 0.0000 BFGS: 284 13:24:31 -935.789581 0.0000 BFGS: 285 13:24:32 -935.789581 0.0000 BFGS: 286 13:24:32 -935.789581 0.0000 BFGS: 287 13:24:32 -935.789580 0.0000 BFGS: 288 13:24:33 -935.789581 0.0000 BFGS: 289 13:24:33 -935.789580 0.0000 BFGS: 290 13:24:33 -935.789421 0.0001 BFGS: 291 13:24:34 -935.789585 0.0000 BFGS: 292 13:24:34 -935.789580 0.0000 BFGS: 293 13:24:34 -935.789583 0.0000 BFGS: 294 13:24:35 -935.789421 0.0001 BFGS: 295 13:24:35 -935.789582 0.0000 BFGS: 296 13:24:35 -935.789584 0.0000 BFGS: 297 13:24:35 -935.789424 0.0001 BFGS: 298 13:24:35 -935.789580 0.0000 BFGS: 299 13:24:36 -935.789425 0.0001 BFGS: 300 13:24:36 -935.789576 0.0000 BFGS: 301 13:24:36 -935.789419 0.0001 BFGS: 302 13:24:36 -935.789578 0.0000 BFGS: 303 13:24:36 -935.789579 0.0000 BFGS: 304 13:24:36 -935.789577 0.0000 BFGS: 305 13:24:37 -935.789579 0.0000 BFGS: 306 13:24:37 -935.789578 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13:49:48 -935.789564 0.0000 BFGS: 9790 13:49:48 -935.789404 0.0001 BFGS: 9791 13:49:48 -935.789564 0.0000 BFGS: 9792 13:49:48 -935.789405 0.0001 BFGS: 9793 13:49:48 -935.789564 0.0000 BFGS: 9794 13:49:48 -935.789404 0.0001 BFGS: 9795 13:49:48 -935.789559 0.0000 BFGS: 9796 13:49:48 -935.789559 0.0000 BFGS: 9797 13:49:48 -935.789562 0.0000 BFGS: 9798 13:49:49 -935.789559 0.0000 BFGS: 9799 13:49:49 -935.789563 0.0000 BFGS: 9800 13:49:49 -935.789558 0.0000 BFGS: 9801 13:49:49 -935.789565 0.0000 BFGS: 9802 13:49:49 -935.789555 0.0000 BFGS: 9803 13:49:49 -935.789566 0.0000 BFGS: 9804 13:49:49 -935.789397 0.0001 BFGS: 9805 13:49:49 -935.789562 0.0000 BFGS: 9806 13:49:50 -935.789401 0.0001 BFGS: 9807 13:49:50 -935.789403 0.0001 BFGS: 9808 13:49:50 -935.789559 0.0000 BFGS: 9809 13:49:50 -935.789559 0.0000 BFGS: 9810 13:49:50 -935.789400 0.0001 BFGS: 9811 13:49:50 -935.789561 0.0000 BFGS: 9812 13:49:50 -935.789561 0.0000 BFGS: 9813 13:49:51 -935.789559 0.0000 BFGS: 9814 13:49:51 -935.789561 0.0000 BFGS: 9815 13:49:51 -935.789561 0.0000 BFGS: 9816 13:49:51 -935.789399 0.0001 BFGS: 9817 13:49:51 -935.789565 0.0000 BFGS: 9818 13:49:51 -935.789556 0.0000 BFGS: 9819 13:49:51 -935.789564 0.0000 BFGS: 9820 13:49:51 -935.789559 0.0000 BFGS: 9821 13:49:51 -935.789404 0.0001 BFGS: 9822 13:49:51 -935.789558 0.0000 BFGS: 9823 13:49:51 -935.789562 0.0000 BFGS: 9824 13:49:51 -935.789559 0.0000 BFGS: 9825 13:49:51 -935.789562 0.0000 BFGS: 9826 13:49:52 -935.789560 0.0000 BFGS: 9827 13:49:52 -935.789562 0.0000 BFGS: 9828 13:49:52 -935.789403 0.0001 BFGS: 9829 13:49:52 -935.789558 0.0000 BFGS: 9830 13:49:52 -935.789403 0.0001 BFGS: 9831 13:49:52 -935.789560 0.0000 BFGS: 9832 13:49:52 -935.789559 0.0000 BFGS: 9833 13:49:52 -935.789562 0.0000 BFGS: 9834 13:49:52 -935.789398 0.0001 BFGS: 9835 13:49:52 -935.789564 0.0000 BFGS: 9836 13:49:52 -935.789558 0.0000 BFGS: 9837 13:49:52 -935.789563 0.0000 BFGS: 9838 13:49:52 -935.789557 0.0000 BFGS: 9839 13:49:52 -935.789562 0.0000 BFGS: 9840 13:49:53 -935.789402 0.0001 BFGS: 9841 13:49:53 -935.789561 0.0000 BFGS: 9842 13:49:53 -935.789561 0.0000 BFGS: 9843 13:49:53 -935.789560 0.0000 BFGS: 9844 13:49:53 -935.789563 0.0000 BFGS: 9845 13:49:53 -935.789559 0.0000 BFGS: 9846 13:49:53 -935.789560 0.0000 BFGS: 9847 13:49:53 -935.789562 0.0000 BFGS: 9848 13:49:53 -935.789558 0.0000 BFGS: 9849 13:49:53 -935.789563 0.0000 BFGS: 9850 13:49:54 -935.789559 0.0000 BFGS: 9851 13:49:54 -935.789563 0.0000 BFGS: 9852 13:49:54 -935.789558 0.0000 BFGS: 9853 13:49:54 -935.789563 0.0000 BFGS: 9854 13:49:54 -935.789398 0.0001 BFGS: 9855 13:49:54 -935.789405 0.0001 BFGS: 9856 13:49:54 -935.789559 0.0000 BFGS: 9857 13:49:55 -935.789559 0.0000 BFGS: 9858 13:49:55 -935.789562 0.0000 BFGS: 9859 13:49:55 -935.789401 0.0001 BFGS: 9860 13:49:55 -935.789400 0.0001 BFGS: 9861 13:49:55 -935.789563 0.0000 BFGS: 9862 13:49:55 -935.789558 0.0000 BFGS: 9863 13:49:55 -935.789404 0.0001 BFGS: 9864 13:49:55 -935.789559 0.0000 BFGS: 9865 13:49:55 -935.789560 0.0000 BFGS: 9866 13:49:55 -935.789560 0.0000 BFGS: 9867 13:49:56 -935.789560 0.0000 BFGS: 9868 13:49:56 -935.789403 0.0001 BFGS: 9869 13:49:56 -935.789560 0.0000 BFGS: 9870 13:49:56 -935.789562 0.0000 BFGS: 9871 13:49:56 -935.789559 0.0000 BFGS: 9872 13:49:56 -935.789562 0.0000 BFGS: 9873 13:49:56 -935.789561 0.0000 BFGS: 9874 13:49:56 -935.789400 0.0001 BFGS: 9875 13:49:57 -935.789564 0.0000 BFGS: 9876 13:49:57 -935.789399 0.0001 BFGS: 9877 13:49:57 -935.789564 0.0000 BFGS: 9878 13:49:57 -935.789558 0.0000 BFGS: 9879 13:49:57 -935.789562 0.0000 BFGS: 9880 13:49:57 -935.789559 0.0000 BFGS: 9881 13:49:57 -935.789560 0.0000 BFGS: 9882 13:49:57 -935.789562 0.0000 BFGS: 9883 13:49:57 -935.789400 0.0001 BFGS: 9884 13:49:58 -935.789563 0.0000 BFGS: 9885 13:49:58 -935.789400 0.0001 BFGS: 9886 13:49:58 -935.789562 0.0000 BFGS: 9887 13:49:58 -935.789560 0.0000 BFGS: 9888 13:49:58 -935.789560 0.0000 BFGS: 9889 13:49:58 -935.789562 0.0000 BFGS: 9890 13:49:58 -935.789559 0.0000 BFGS: 9891 13:49:58 -935.789406 0.0001 BFGS: 9892 13:49:59 -935.789560 0.0000 BFGS: 9893 13:49:59 -935.789559 0.0000 BFGS: 9894 13:49:59 -935.789562 0.0000 BFGS: 9895 13:49:59 -935.789558 0.0000 BFGS: 9896 13:49:59 -935.789563 0.0000 BFGS: 9897 13:49:59 -935.789559 0.0000 BFGS: 9898 13:49:59 -935.789564 0.0000 BFGS: 9899 13:49:59 -935.789560 0.0000 BFGS: 9900 13:50:00 -935.789561 0.0000 BFGS: 9901 13:50:00 -935.789562 0.0000 BFGS: 9902 13:50:00 -935.789562 0.0000 BFGS: 9903 13:50:00 -935.789560 0.0000 BFGS: 9904 13:50:00 -935.789563 0.0000 BFGS: 9905 13:50:00 -935.789401 0.0001 BFGS: 9906 13:50:00 -935.789404 0.0001 BFGS: 9907 13:50:01 -935.789561 0.0000 BFGS: 9908 13:50:01 -935.789559 0.0000 BFGS: 9909 13:50:01 -935.789561 0.0000 BFGS: 9910 13:50:01 -935.789562 0.0000 BFGS: 9911 13:50:01 -935.789561 0.0000 BFGS: 9912 13:50:01 -935.789561 0.0000 BFGS: 9913 13:50:01 -935.789561 0.0000 BFGS: 9914 13:50:01 -935.789402 0.0001 BFGS: 9915 13:50:01 -935.789563 0.0000 BFGS: 9916 13:50:02 -935.789560 0.0000 BFGS: 9917 13:50:02 -935.789560 0.0000 BFGS: 9918 13:50:02 -935.789563 0.0000 BFGS: 9919 13:50:02 -935.789559 0.0000 BFGS: 9920 13:50:02 -935.789565 0.0000 BFGS: 9921 13:50:02 -935.789399 0.0001 BFGS: 9922 13:50:02 -935.789405 0.0001 BFGS: 9923 13:50:02 -935.789559 0.0000 BFGS: 9924 13:50:03 -935.789562 0.0000 BFGS: 9925 13:50:03 -935.789401 0.0001 BFGS: 9926 13:50:03 -935.789561 0.0000 BFGS: 9927 13:50:03 -935.789564 0.0000 BFGS: 9928 13:50:03 -935.789559 0.0000 BFGS: 9929 13:50:03 -935.789402 0.0001 BFGS: 9930 13:50:03 -935.789561 0.0000 BFGS: 9931 13:50:03 -935.789562 0.0000 BFGS: 9932 13:50:03 -935.789559 0.0000 BFGS: 9933 13:50:04 -935.789562 0.0000 BFGS: 9934 13:50:04 -935.789561 0.0000 BFGS: 9935 13:50:04 -935.789561 0.0000 BFGS: 9936 13:50:04 -935.789561 0.0000 BFGS: 9937 13:50:04 -935.789559 0.0000 BFGS: 9938 13:50:04 -935.789562 0.0000 BFGS: 9939 13:50:04 -935.789561 0.0000 BFGS: 9940 13:50:04 -935.789562 0.0000 BFGS: 9941 13:50:05 -935.789560 0.0000 BFGS: 9942 13:50:05 -935.789562 0.0000 BFGS: 9943 13:50:05 -935.789561 0.0000 BFGS: 9944 13:50:05 -935.789562 0.0000 BFGS: 9945 13:50:05 -935.789559 0.0000 BFGS: 9946 13:50:05 -935.789562 0.0000 BFGS: 9947 13:50:05 -935.789560 0.0000 BFGS: 9948 13:50:05 -935.789565 0.0000 BFGS: 9949 13:50:05 -935.789559 0.0000 BFGS: 9950 13:50:06 -935.789563 0.0000 BFGS: 9951 13:50:06 -935.789559 0.0000 BFGS: 9952 13:50:06 -935.789564 0.0000 BFGS: 9953 13:50:06 -935.789561 0.0000 BFGS: 9954 13:50:06 -935.789558 0.0000 BFGS: 9955 13:50:06 -935.789565 0.0000 BFGS: 9956 13:50:06 -935.789558 0.0000 BFGS: 9957 13:50:06 -935.789564 0.0000 BFGS: 9958 13:50:06 -935.789558 0.0000 BFGS: 9959 13:50:07 -935.789564 0.0000 BFGS: 9960 13:50:07 -935.789559 0.0000 BFGS: 9961 13:50:07 -935.789562 0.0000 BFGS: 9962 13:50:07 -935.789562 0.0000 BFGS: 9963 13:50:07 -935.789561 0.0000 BFGS: 9964 13:50:07 -935.789561 0.0000 BFGS: 9965 13:50:07 -935.789560 0.0000 BFGS: 9966 13:50:07 -935.789405 0.0001 BFGS: 9967 13:50:08 -935.789560 0.0000 BFGS: 9968 13:50:08 -935.789561 0.0000 BFGS: 9969 13:50:08 -935.789562 0.0000 BFGS: 9970 13:50:08 -935.789560 0.0000 BFGS: 9971 13:50:08 -935.789403 0.0001 BFGS: 9972 13:50:08 -935.789561 0.0000 BFGS: 9973 13:50:08 -935.789561 0.0000 BFGS: 9974 13:50:08 -935.789558 0.0000 BFGS: 9975 13:50:09 -935.789564 0.0000 BFGS: 9976 13:50:09 -935.789558 0.0000 BFGS: 9977 13:50:09 -935.789564 0.0000 BFGS: 9978 13:50:09 -935.789558 0.0000 BFGS: 9979 13:50:09 -935.789564 0.0000 BFGS: 9980 13:50:09 -935.789557 0.0000 BFGS: 9981 13:50:09 -935.789564 0.0000 BFGS: 9982 13:50:09 -935.789401 0.0001 BFGS: 9983 13:50:10 -935.789402 0.0001 BFGS: 9984 13:50:10 -935.789562 0.0000 BFGS: 9985 13:50:10 -935.789400 0.0001 BFGS: 9986 13:50:10 -935.789562 0.0000 BFGS: 9987 13:50:10 -935.789405 0.0001 BFGS: 9988 13:50:10 -935.789562 0.0000 BFGS: 9989 13:50:10 -935.789561 0.0000 BFGS: 9990 13:50:11 -935.789564 0.0000 BFGS: 9991 13:50:11 -935.789561 0.0000 BFGS: 9992 13:50:11 -935.789405 0.0001 BFGS: 9993 13:50:11 -935.789402 0.0001 BFGS: 9994 13:50:11 -935.789562 0.0000 BFGS: 9995 13:50:11 -935.789563 0.0000 BFGS: 9996 13:50:11 -935.789562 0.0000 BFGS: 9997 13:50:12 -935.789402 0.0001 BFGS: 9998 13:50:12 -935.789565 0.0000 BFGS: 9999 13:50:12 -935.789559 0.0000 BFGS: 10000 13:50:12 -935.789406 0.0001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.00013985420752622704 eV/Angstrom Maximum stress component: 2.057531768426426e-06 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.55945023e-01 3.59291277e-01 3.21929430e-01] [4.44054977e-01 8.59291277e-01 1.78070570e-01] [4.44054977e-01 6.40708723e-01 6.78070570e-01] [5.55945023e-01 1.40708723e-01 8.21929430e-01] [5.26245292e-01 3.74014913e-01 9.55717174e-01] [4.73754708e-01 8.74014913e-01 5.44282826e-01] [4.73754708e-01 6.25985087e-01 4.42828264e-02] [5.26245292e-01 1.25985087e-01 4.55717174e-01] [2.58304325e-01 4.65731497e-01 4.77884821e-01] [7.41695675e-01 9.65731497e-01 2.21151789e-02] [7.41695675e-01 5.34268503e-01 5.22115179e-01] [2.58304325e-01 3.42685031e-02 9.77884821e-01] [2.41695680e-01 4.65731498e-01 2.21151814e-02] [7.58304320e-01 9.65731498e-01 4.77884819e-01] [7.58304320e-01 5.34268502e-01 9.77884819e-01] [2.41695680e-01 3.42685022e-02 5.22115181e-01] [9.73754708e-01 3.74014916e-01 5.44282827e-01] [2.62452917e-02 8.74014916e-01 9.55717173e-01] [2.62452917e-02 6.25985084e-01 4.55717173e-01] [9.73754708e-01 1.25985084e-01 4.42828267e-02] [9.44054978e-01 3.59291279e-01 1.78070571e-01] [5.59450225e-02 8.59291279e-01 3.21929429e-01] [5.59450225e-02 6.40708721e-01 8.21929429e-01] [9.44054978e-01 1.40708721e-01 6.78070571e-01] [2.49999997e-01 2.50000000e-01 4.05972589e-10] [7.50000003e-01 7.50000000e-01 5.00000000e-01] [7.50000003e-01 7.50000000e-01 1.00000000e+00] [2.49999997e-01 2.50000000e-01 5.00000000e-01] [7.50000001e-01 3.70684666e-01 7.50000000e-01] [2.49999999e-01 8.70684666e-01 7.50000000e-01] [2.49999999e-01 6.29315334e-01 2.50000000e-01] [7.50000001e-01 1.29315334e-01 2.50000000e-01] [3.83766278e-01 3.57993445e-01 6.89320022e-02] [6.16233722e-01 8.57993445e-01 4.31067998e-01] [6.16233722e-01 6.42006555e-01 9.31067998e-01] [3.83766278e-01 1.42006555e-01 5.68932002e-01] [1.16233722e-01 3.57993446e-01 4.31067999e-01] [8.83766278e-01 8.57993446e-01 6.89320014e-02] [8.83766278e-01 6.42006554e-01 5.68932001e-01] [1.16233722e-01 1.42006554e-01 9.31067999e-01] [7.47518367e-01 4.04931684e-01 9.59868604e-01] [2.52481633e-01 9.04931684e-01 5.40131396e-01] [2.52481633e-01 5.95068316e-01 4.01313961e-02] [7.47518367e-01 9.50683160e-02 4.59868604e-01] [7.52481632e-01 4.04931685e-01 5.40131396e-01] [2.47518368e-01 9.04931685e-01 9.59868604e-01] [2.47518368e-01 5.95068315e-01 4.59868604e-01] [7.52481632e-01 9.50683149e-02 4.01313960e-02]] cellpar = Cell([[7.120586011735597, -1.3941486482762053e-18, -0.0746932486943521], [-2.4414948015737052e-18, 12.492031875329959, 2.4839862489457026e-18], [-3.6290354265138505, 1.9425320769966624e-18, 6.299511899341201]]) forces = [[ 7.85733051e-06 -4.74822863e-05 -6.42556806e-06] [-7.85733051e-06 -4.74822863e-05 6.42556806e-06] [-7.85733051e-06 4.74822863e-05 6.42556806e-06] [ 7.85733051e-06 4.74822863e-05 -6.42556806e-06] [-6.65563521e-07 -6.73790654e-05 -1.97080312e-06] [ 6.65563521e-07 -6.73790654e-05 1.97080312e-06] [ 6.65563521e-07 6.73790654e-05 1.97080312e-06] [-6.65563521e-07 6.73790654e-05 -1.97080312e-06] [ 7.50681356e-06 -1.51513344e-05 2.94369606e-06] [-7.50681356e-06 -1.51513344e-05 -2.94369606e-06] [-7.50681356e-06 1.51513344e-05 -2.94369606e-06] [ 7.50681356e-06 1.51513344e-05 2.94369606e-06] [-7.69286174e-06 -1.51946032e-05 -3.03128326e-06] [ 7.69286174e-06 -1.51946032e-05 3.03128326e-06] [ 7.69286174e-06 1.51946032e-05 3.03128326e-06] [-7.69286174e-06 1.51946032e-05 -3.03128326e-06] [ 5.93084996e-07 -6.74575992e-05 1.99178814e-06] [-5.93084996e-07 -6.74575992e-05 -1.99178814e-06] [-5.93084996e-07 6.74575992e-05 -1.99178814e-06] [ 5.93084996e-07 6.74575992e-05 1.99178814e-06] [-7.69956964e-06 -4.75532046e-05 6.55228062e-06] [ 7.69956964e-06 -4.75532046e-05 -6.55228062e-06] [ 7.69956964e-06 4.75532046e-05 -6.55228062e-06] [-7.69956964e-06 4.75532046e-05 6.55228062e-06] [-8.54988257e-08 3.87125822e-09 9.81793486e-09] [ 8.54988257e-08 3.87125822e-09 -9.81793486e-09] [ 8.54988257e-08 -3.87125822e-09 -9.81793486e-09] [-8.54988257e-08 -3.87125822e-09 9.81793486e-09] [ 8.58168346e-08 -5.37832786e-05 1.39601563e-08] [-8.58168346e-08 -5.37832786e-05 -1.39601563e-08] [-8.58168346e-08 5.37832786e-05 -1.39601563e-08] [ 8.58168346e-08 5.37832786e-05 1.39601563e-08] [-1.19694423e-06 1.39854208e-04 -8.81441691e-07] [ 1.19694423e-06 1.39854208e-04 8.81441691e-07] [ 1.19694423e-06 -1.39854208e-04 8.81441691e-07] [-1.19694423e-06 -1.39854208e-04 -8.81441691e-07] [ 1.30149459e-06 1.39502922e-04 7.09905801e-07] [-1.30149459e-06 1.39502922e-04 -7.09905801e-07] [-1.30149459e-06 -1.39502922e-04 -7.09905801e-07] [ 1.30149459e-06 -1.39502922e-04 7.09905801e-07] [ 6.02422894e-06 1.03703814e-04 7.44319088e-08] [-6.02422894e-06 1.03703814e-04 -7.44319088e-08] [-6.02422894e-06 -1.03703814e-04 -7.44319088e-08] [ 6.02422894e-06 -1.03703814e-04 7.44319088e-08] [-5.94369667e-06 1.03684404e-04 -3.79466182e-08] [ 5.94369667e-06 1.03684404e-04 3.79466182e-08] [ 5.94369667e-06 -1.03684404e-04 3.79466182e-08] [-5.94369667e-06 -1.03684404e-04 -3.79466182e-08]] stress = [-4.96483495e-07 1.60834537e-06 -1.55146985e-06 1.98162696e-25 2.05753177e-06 -1.04165516e-24] energy per atom = -19.495612621738683 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.35112082 0.27423446 0.05667009] [0.4980415 0.38226608 0.75255931] [0.92395984 0.3700638 0.34753281] [0.52657362 0.34883039 0.97261829] [0.72127589 0.38840228 0.4690223 ] [0.36510746 0.4681005 0.04429765] [0.46747352 0.40344336 0.53271744] [0.059134 0.39123386 0.1512264 ] [0.54557481 0.3660272 0.10929987] [0.43337807 0.39683084 0.38724961] [0.6696377 0.41349573 0.95301769] [0.30422404 0.34491075 0.54660016]] spacegroup = 14 cell = [[8.1118, 0, 0], [0, 13.3825, 0], [-11.07985167906, 0, 6.5470215312024]] ========================================= Step Time Energy fmax BFGS: 0 13:50:19 -913.902185 2.9569 BFGS: 1 13:50:19 -915.870009 1.5525 BFGS: 2 13:50:19 -916.460458 0.8378 BFGS: 3 13:50:19 -916.667067 0.5292 BFGS: 4 13:50:19 -916.715676 0.5237 BFGS: 5 13:50:20 -916.766875 0.5107 BFGS: 6 13:50:20 -916.866378 0.4857 BFGS: 7 13:50:20 -916.955454 0.6486 BFGS: 8 13:50:20 -917.047259 0.8068 BFGS: 9 13:50:20 -917.140884 0.9522 BFGS: 10 13:50:20 -917.238973 1.0955 BFGS: 11 13:50:20 -917.341542 1.2466 BFGS: 12 13:50:20 -917.479391 1.3565 BFGS: 13 13:50:20 -917.679733 1.4681 BFGS: 14 13:50:21 -917.966598 1.5777 BFGS: 15 13:50:21 -918.350938 1.6957 BFGS: 16 13:50:21 -918.850826 1.8095 BFGS: 17 13:50:21 -919.417947 1.8763 BFGS: 18 13:50:21 -920.002764 1.8338 BFGS: 19 13:50:21 -920.543237 1.6054 BFGS: 20 13:50:21 -920.947352 1.1171 BFGS: 21 13:50:21 -921.125008 0.8580 BFGS: 22 13:50:22 -921.205460 0.5424 BFGS: 23 13:50:22 -921.317998 0.4071 BFGS: 24 13:50:22 -921.379422 0.5405 BFGS: 25 13:50:22 -921.454399 0.4595 BFGS: 26 13:50:22 -921.527027 0.5365 BFGS: 27 13:50:22 -921.603115 0.5699 BFGS: 28 13:50:22 -921.672586 0.4387 BFGS: 29 13:50:22 -921.722064 0.2984 BFGS: 30 13:50:23 -921.757845 0.2852 BFGS: 31 13:50:23 -921.792430 0.3045 BFGS: 32 13:50:23 -921.821007 0.2494 BFGS: 33 13:50:23 -921.839847 0.1925 BFGS: 34 13:50:23 -921.855981 0.1668 BFGS: 35 13:50:23 -921.872004 0.2798 BFGS: 36 13:50:23 -921.898393 0.3457 BFGS: 37 13:50:23 -921.935376 0.3084 BFGS: 38 13:50:24 -921.972888 0.3478 BFGS: 39 13:50:24 -922.016968 0.3376 BFGS: 40 13:50:24 -922.057040 0.2774 BFGS: 41 13:50:24 -922.097049 0.2515 BFGS: 42 13:50:24 -922.129055 0.2272 BFGS: 43 13:50:24 -922.150029 0.2263 BFGS: 44 13:50:24 -922.170896 0.2604 BFGS: 45 13:50:24 -922.192404 0.2181 BFGS: 46 13:50:25 -922.216686 0.2965 BFGS: 47 13:50:25 -922.244313 0.2911 BFGS: 48 13:50:25 -922.268909 0.3016 BFGS: 49 13:50:25 -922.297953 0.2931 BFGS: 50 13:50:25 -922.323950 0.2763 BFGS: 51 13:50:25 -922.351356 0.2587 BFGS: 52 13:50:25 -922.377856 0.2496 BFGS: 53 13:50:25 -922.406104 0.2483 BFGS: 54 13:50:26 -922.431154 0.2464 BFGS: 55 13:50:26 -922.454929 0.2503 BFGS: 56 13:50:26 -922.477933 0.2526 BFGS: 57 13:50:26 -922.502770 0.2486 BFGS: 58 13:50:26 -922.523530 0.2391 BFGS: 59 13:50:26 -922.545512 0.2315 BFGS: 60 13:50:26 -922.566385 0.2279 BFGS: 61 13:50:26 -922.585778 0.2238 BFGS: 62 13:50:27 -922.604888 0.2252 BFGS: 63 13:50:27 -922.621699 0.2268 BFGS: 64 13:50:27 -922.640044 0.2280 BFGS: 65 13:50:27 -922.656464 0.2277 BFGS: 66 13:50:27 -922.672885 0.2263 BFGS: 67 13:50:27 -922.690054 0.2239 BFGS: 68 13:50:27 -922.705134 0.2205 BFGS: 69 13:50:27 -922.723731 0.2156 BFGS: 70 13:50:28 -922.737066 0.2105 BFGS: 71 13:50:28 -922.753683 0.2029 BFGS: 72 13:50:28 -922.769406 0.1971 BFGS: 73 13:50:28 -922.785006 0.1869 BFGS: 74 13:50:28 -922.801669 0.1832 BFGS: 75 13:50:28 -922.819435 0.1793 BFGS: 76 13:50:28 -922.834724 0.1827 BFGS: 77 13:50:28 -922.851369 0.1921 BFGS: 78 13:50:29 -922.871667 0.1990 BFGS: 79 13:50:29 -922.887707 0.2052 BFGS: 80 13:50:29 -922.903750 0.2101 BFGS: 81 13:50:29 -922.921210 0.2137 BFGS: 82 13:50:29 -922.939419 0.2160 BFGS: 83 13:50:29 -922.956817 0.2171 BFGS: 84 13:50:29 -922.974905 0.2171 BFGS: 85 13:50:29 -922.992524 0.2162 BFGS: 86 13:50:30 -923.008634 0.2138 BFGS: 87 13:50:30 -923.028043 0.2104 BFGS: 88 13:50:30 -923.046791 0.2122 BFGS: 89 13:50:30 -923.067231 0.2171 BFGS: 90 13:50:30 -923.085430 0.2207 BFGS: 91 13:50:30 -923.105982 0.2244 BFGS: 92 13:50:30 -923.122815 0.2259 BFGS: 93 13:50:30 -923.141137 0.2273 BFGS: 94 13:50:31 -923.161918 0.2266 BFGS: 95 13:50:31 -923.178105 0.2255 BFGS: 96 13:50:31 -923.194975 0.2218 BFGS: 97 13:50:31 -923.213033 0.2176 BFGS: 98 13:50:31 -923.229356 0.2102 BFGS: 99 13:50:31 -923.244819 0.2033 BFGS: 100 13:50:31 -923.256528 0.1893 BFGS: 101 13:50:31 -923.271558 0.1791 BFGS: 102 13:50:31 -923.286389 0.1543 BFGS: 103 13:50:32 -923.300243 0.1400 BFGS: 104 13:50:32 -923.311479 0.1516 BFGS: 105 13:50:32 -923.317485 0.1483 BFGS: 106 13:50:32 -923.323723 0.1664 BFGS: 107 13:50:32 -923.331801 0.1801 BFGS: 108 13:50:32 -923.339891 0.1872 BFGS: 109 13:50:32 -923.344517 0.1879 BFGS: 110 13:50:32 -923.352911 0.1831 BFGS: 111 13:50:33 -923.366036 0.1723 BFGS: 112 13:50:33 -923.375557 0.1671 BFGS: 113 13:50:33 -923.385687 0.1634 BFGS: 114 13:50:33 -923.394370 0.1604 BFGS: 115 13:50:33 -923.402899 0.1576 BFGS: 116 13:50:33 -923.411949 0.1551 BFGS: 117 13:50:33 -923.422611 0.1526 BFGS: 118 13:50:33 -923.430639 0.1514 BFGS: 119 13:50:33 -923.437858 0.1501 BFGS: 120 13:50:34 -923.444724 0.1477 BFGS: 121 13:50:34 -923.451726 0.1450 BFGS: 122 13:50:34 -923.461408 0.1416 BFGS: 123 13:50:34 -923.469615 0.1380 BFGS: 124 13:50:34 -923.478324 0.1424 BFGS: 125 13:50:34 -923.484513 0.1478 BFGS: 126 13:50:34 -923.491901 0.1530 BFGS: 127 13:50:34 -923.498172 0.1581 BFGS: 128 13:50:34 -923.506835 0.1629 BFGS: 129 13:50:35 -923.516136 0.1672 BFGS: 130 13:50:35 -923.522439 0.1714 BFGS: 131 13:50:35 -923.532604 0.1751 BFGS: 132 13:50:35 -923.538778 0.1785 BFGS: 133 13:50:35 -923.543588 0.1814 BFGS: 134 13:50:35 -923.551182 0.1837 BFGS: 135 13:50:35 -923.558021 0.1854 BFGS: 136 13:50:35 -923.565949 0.1866 BFGS: 137 13:50:36 -923.573100 0.1872 BFGS: 138 13:50:36 -923.578902 0.1872 BFGS: 139 13:50:36 -923.585159 0.1865 BFGS: 140 13:50:36 -923.593264 0.1852 BFGS: 141 13:50:36 -923.600873 0.1833 BFGS: 142 13:50:36 -923.608182 0.1810 BFGS: 143 13:50:36 -923.613225 0.1782 BFGS: 144 13:50:36 -923.621872 0.1746 BFGS: 145 13:50:36 -923.629537 0.1706 BFGS: 146 13:50:36 -923.637355 0.1662 BFGS: 147 13:50:37 -923.644416 0.1613 BFGS: 148 13:50:37 -923.652186 0.1559 BFGS: 149 13:50:37 -923.659946 0.1500 BFGS: 150 13:50:37 -923.665940 0.1439 BFGS: 151 13:50:37 -923.671521 0.1373 BFGS: 152 13:50:37 -923.678897 0.1302 BFGS: 153 13:50:37 -923.682053 0.1227 BFGS: 154 13:50:37 -923.686347 0.1148 BFGS: 155 13:50:38 -923.692833 0.1116 BFGS: 156 13:50:38 -923.698578 0.1096 BFGS: 157 13:50:38 -923.702322 0.1070 BFGS: 158 13:50:38 -923.707957 0.1038 BFGS: 159 13:50:38 -923.712995 0.1001 BFGS: 160 13:50:38 -923.718902 0.0955 BFGS: 161 13:50:38 -923.723764 0.0895 BFGS: 162 13:50:39 -923.728569 0.0929 BFGS: 163 13:50:39 -923.734641 0.0975 BFGS: 164 13:50:39 -923.736740 0.0938 BFGS: 165 13:50:39 -923.737426 0.0826 BFGS: 166 13:50:39 -923.738917 0.0770 BFGS: 167 13:50:39 -923.740923 0.0707 BFGS: 168 13:50:39 -923.743293 0.0660 BFGS: 169 13:50:39 -923.745066 0.0744 BFGS: 170 13:50:40 -923.748030 0.0832 BFGS: 171 13:50:40 -923.753990 0.0783 BFGS: 172 13:50:40 -923.760925 0.0770 BFGS: 173 13:50:40 -923.764126 0.0838 BFGS: 174 13:50:40 -923.768374 0.0875 BFGS: 175 13:50:40 -923.771322 0.0886 BFGS: 176 13:50:40 -923.776158 0.0880 BFGS: 177 13:50:40 -923.779312 0.0855 BFGS: 178 13:50:41 -923.782614 0.0809 BFGS: 179 13:50:41 -923.786230 0.0747 BFGS: 180 13:50:41 -923.791988 0.0684 BFGS: 181 13:50:41 -923.794949 0.0785 BFGS: 182 13:50:41 -923.798601 0.0823 BFGS: 183 13:50:41 -923.803095 0.0893 BFGS: 184 13:50:41 -923.806953 0.0846 BFGS: 185 13:50:41 -923.809215 0.0821 BFGS: 186 13:50:42 -923.813205 0.0823 BFGS: 187 13:50:42 -923.817571 0.0735 BFGS: 188 13:50:42 -923.818407 0.0680 BFGS: 189 13:50:42 -923.818229 0.0618 BFGS: 190 13:50:42 -923.818479 0.0553 BFGS: 191 13:50:42 -923.817988 0.0487 BFGS: 192 13:50:42 -923.819030 0.0450 BFGS: 193 13:50:42 -923.819958 0.0416 BFGS: 194 13:50:43 -923.820904 0.0408 BFGS: 195 13:50:43 -923.823981 0.0377 BFGS: 196 13:50:43 -923.825213 0.0357 BFGS: 197 13:50:43 -923.826295 0.0343 BFGS: 198 13:50:43 -923.825762 0.0351 BFGS: 199 13:50:43 -923.824635 0.0358 BFGS: 200 13:50:43 -923.823863 0.0361 BFGS: 201 13:50:43 -923.824338 0.0344 BFGS: 202 13:50:44 -923.826181 0.0404 BFGS: 203 13:50:44 -923.828843 0.0551 BFGS: 204 13:50:44 -923.831600 0.0548 BFGS: 205 13:50:44 -923.835166 0.0479 BFGS: 206 13:50:44 -923.841956 0.0369 BFGS: 207 13:50:44 -923.842683 0.0315 BFGS: 208 13:50:44 -923.843251 0.0242 BFGS: 209 13:50:44 -923.842285 0.0210 BFGS: 210 13:50:45 -923.842279 0.0162 BFGS: 211 13:50:45 -923.843839 0.0158 BFGS: 212 13:50:45 -923.843276 0.0120 BFGS: 213 13:50:45 -923.843988 0.0093 BFGS: 214 13:50:45 -923.844086 0.0074 BFGS: 215 13:50:45 -923.844115 0.0057 BFGS: 216 13:50:45 -923.844150 0.0048 BFGS: 217 13:50:45 -923.843520 0.0038 BFGS: 218 13:50:46 -923.844174 0.0037 BFGS: 219 13:50:46 -923.843534 0.0030 BFGS: 220 13:50:46 -923.843523 0.0031 BFGS: 221 13:50:46 -923.844164 0.0030 BFGS: 222 13:50:46 -923.844184 0.0029 BFGS: 223 13:50:46 -923.844195 0.0028 BFGS: 224 13:50:46 -923.844201 0.0025 BFGS: 225 13:50:47 -923.844200 0.0024 BFGS: 226 13:50:47 -923.844206 0.0023 BFGS: 227 13:50:47 -923.844221 0.0036 BFGS: 228 13:50:47 -923.844211 0.0045 BFGS: 229 13:50:47 -923.843546 0.0040 BFGS: 230 13:50:47 -923.844201 0.0030 BFGS: 231 13:50:47 -923.843555 0.0021 BFGS: 232 13:50:47 -923.844218 0.0017 BFGS: 233 13:50:48 -923.844223 0.0013 BFGS: 234 13:50:48 -923.844219 0.0007 BFGS: 235 13:50:48 -923.844220 0.0002 BFGS: 236 13:50:48 -923.844223 0.0001 BFGS: 237 13:50:48 -923.844218 0.0000 BFGS: 238 13:50:48 -923.844211 0.0000 BFGS: 239 13:50:48 -923.844206 0.0000 BFGS: 240 13:50:48 -923.844217 0.0000 BFGS: 241 13:50:49 -923.844223 0.0000 BFGS: 242 13:50:49 -923.844219 0.0000 BFGS: 243 13:50:49 -923.844211 0.0000 BFGS: 244 13:50:49 -923.844214 0.0000 BFGS: 245 13:50:49 -923.843562 0.0006 BFGS: 246 13:50:49 -923.844223 0.0001 BFGS: 247 13:50:49 -923.844208 0.0000 BFGS: 248 13:50:49 -923.844217 0.0000 BFGS: 249 13:50:50 -923.844226 0.0000 BFGS: 250 13:50:50 -923.844217 0.0000 BFGS: 251 13:50:50 -923.844219 0.0000 BFGS: 252 13:50:50 -923.844210 0.0000 BFGS: 253 13:50:50 -923.844223 0.0000 BFGS: 254 13:50:50 -923.844222 0.0000 BFGS: 255 13:50:50 -923.843570 0.0006 BFGS: 256 13:50:50 -923.844202 0.0000 BFGS: 257 13:50:51 -923.844210 0.0000 BFGS: 258 13:50:51 -923.844220 0.0000 BFGS: 259 13:50:51 -923.844215 0.0000 BFGS: 260 13:50:51 -923.844220 0.0000 BFGS: 261 13:50:51 -923.843571 0.0006 BFGS: 262 13:50:51 -923.844217 0.0002 BFGS: 263 13:50:51 -923.843564 0.0006 BFGS: 264 13:50:52 -923.844208 0.0000 BFGS: 265 13:50:52 -923.844212 0.0000 BFGS: 266 13:50:52 -923.844213 0.0000 BFGS: 267 13:50:52 -923.844215 0.0000 BFGS: 268 13:50:52 -923.843559 0.0006 BFGS: 269 13:50:52 -923.844204 0.0000 BFGS: 270 13:50:52 -923.844221 0.0000 BFGS: 271 13:50:52 -923.844220 0.0000 BFGS: 272 13:50:53 -923.844208 0.0000 BFGS: 273 13:50:53 -923.843560 0.0006 BFGS: 274 13:50:53 -923.844212 0.0000 BFGS: 275 13:50:53 -923.844213 0.0000 BFGS: 276 13:50:53 -923.843557 0.0006 BFGS: 277 13:50:53 -923.844211 0.0000 BFGS: 278 13:50:53 -923.844212 0.0000 BFGS: 279 13:50:53 -923.844219 0.0000 BFGS: 280 13:50:53 -923.844220 0.0000 BFGS: 281 13:50:54 -923.844212 0.0000 BFGS: 282 13:50:54 -923.844218 0.0000 BFGS: 283 13:50:54 -923.844217 0.0000 BFGS: 284 13:50:54 -923.843563 0.0006 BFGS: 285 13:50:54 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13:56:46 -923.843575 0.0006 BFGS: 9693 13:56:46 -923.844222 0.0000 BFGS: 9694 13:56:46 -923.843567 0.0006 BFGS: 9695 13:56:46 -923.844220 0.0000 BFGS: 9696 13:56:46 -923.844221 0.0000 BFGS: 9697 13:56:46 -923.844218 0.0000 BFGS: 9698 13:56:46 -923.843572 0.0006 BFGS: 9699 13:56:46 -923.844221 0.0000 BFGS: 9700 13:56:46 -923.844216 0.0000 BFGS: 9701 13:56:46 -923.844223 0.0000 BFGS: 9702 13:56:46 -923.844215 0.0000 BFGS: 9703 13:56:46 -923.844223 0.0000 BFGS: 9704 13:56:46 -923.844220 0.0000 BFGS: 9705 13:56:46 -923.844223 0.0000 BFGS: 9706 13:56:46 -923.844213 0.0000 BFGS: 9707 13:56:46 -923.843576 0.0006 BFGS: 9708 13:56:46 -923.844217 0.0000 BFGS: 9709 13:56:46 -923.844221 0.0000 BFGS: 9710 13:56:46 -923.844215 0.0000 BFGS: 9711 13:56:46 -923.844223 0.0000 BFGS: 9712 13:56:46 -923.844218 0.0000 BFGS: 9713 13:56:46 -923.843574 0.0006 BFGS: 9714 13:56:47 -923.844219 0.0000 BFGS: 9715 13:56:47 -923.844221 0.0000 BFGS: 9716 13:56:47 -923.844221 0.0000 BFGS: 9717 13:56:47 -923.844216 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13:56:48 -923.844221 0.0000 BFGS: 9744 13:56:48 -923.844222 0.0000 BFGS: 9745 13:56:48 -923.844215 0.0000 BFGS: 9746 13:56:48 -923.844221 0.0000 BFGS: 9747 13:56:48 -923.844221 0.0000 BFGS: 9748 13:56:48 -923.844221 0.0000 BFGS: 9749 13:56:48 -923.844217 0.0000 BFGS: 9750 13:56:48 -923.844220 0.0000 BFGS: 9751 13:56:48 -923.844221 0.0000 BFGS: 9752 13:56:48 -923.844217 0.0000 BFGS: 9753 13:56:48 -923.844222 0.0000 BFGS: 9754 13:56:48 -923.844221 0.0000 BFGS: 9755 13:56:48 -923.844216 0.0000 BFGS: 9756 13:56:48 -923.843576 0.0006 BFGS: 9757 13:56:48 -923.844218 0.0000 BFGS: 9758 13:56:48 -923.844218 0.0000 BFGS: 9759 13:56:48 -923.844222 0.0000 BFGS: 9760 13:56:48 -923.844214 0.0000 BFGS: 9761 13:56:48 -923.844223 0.0000 BFGS: 9762 13:56:48 -923.843572 0.0006 BFGS: 9763 13:56:49 -923.844220 0.0000 BFGS: 9764 13:56:49 -923.844217 0.0000 BFGS: 9765 13:56:49 -923.844222 0.0000 BFGS: 9766 13:56:49 -923.844216 0.0000 BFGS: 9767 13:56:49 -923.844224 0.0000 BFGS: 9768 13:56:49 -923.844217 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13:56:50 -923.844218 0.0000 BFGS: 9795 13:56:50 -923.843571 0.0006 BFGS: 9796 13:56:50 -923.844222 0.0000 BFGS: 9797 13:56:50 -923.844217 0.0000 BFGS: 9798 13:56:50 -923.844222 0.0000 BFGS: 9799 13:56:50 -923.844219 0.0000 BFGS: 9800 13:56:50 -923.844218 0.0000 BFGS: 9801 13:56:50 -923.844221 0.0000 BFGS: 9802 13:56:51 -923.844220 0.0000 BFGS: 9803 13:56:51 -923.844219 0.0000 BFGS: 9804 13:56:51 -923.844218 0.0000 BFGS: 9805 13:56:51 -923.844222 0.0000 BFGS: 9806 13:56:51 -923.844215 0.0000 BFGS: 9807 13:56:51 -923.844222 0.0000 BFGS: 9808 13:56:51 -923.844218 0.0000 BFGS: 9809 13:56:51 -923.844223 0.0000 BFGS: 9810 13:56:51 -923.844216 0.0000 BFGS: 9811 13:56:51 -923.843575 0.0006 BFGS: 9812 13:56:51 -923.844221 0.0000 BFGS: 9813 13:56:51 -923.844215 0.0000 BFGS: 9814 13:56:51 -923.844221 0.0000 BFGS: 9815 13:56:51 -923.843570 0.0006 BFGS: 9816 13:56:51 -923.844223 0.0000 BFGS: 9817 13:56:51 -923.844215 0.0000 BFGS: 9818 13:56:51 -923.843573 0.0006 BFGS: 9819 13:56:51 -923.844221 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13:56:53 -923.843571 0.0006 BFGS: 9846 13:56:53 -923.844219 0.0000 BFGS: 9847 13:56:53 -923.844218 0.0000 BFGS: 9848 13:56:53 -923.844218 0.0000 BFGS: 9849 13:56:53 -923.844221 0.0000 BFGS: 9850 13:56:53 -923.844219 0.0000 BFGS: 9851 13:56:53 -923.844223 0.0000 BFGS: 9852 13:56:53 -923.844214 0.0000 BFGS: 9853 13:56:53 -923.843577 0.0006 BFGS: 9854 13:56:54 -923.844216 0.0000 BFGS: 9855 13:56:54 -923.844221 0.0000 BFGS: 9856 13:56:54 -923.844215 0.0000 BFGS: 9857 13:56:54 -923.844221 0.0000 BFGS: 9858 13:56:54 -923.844221 0.0000 BFGS: 9859 13:56:54 -923.844221 0.0000 BFGS: 9860 13:56:54 -923.844221 0.0000 BFGS: 9861 13:56:54 -923.844215 0.0000 BFGS: 9862 13:56:54 -923.844222 0.0000 BFGS: 9863 13:56:54 -923.843571 0.0006 BFGS: 9864 13:56:54 -923.843575 0.0006 BFGS: 9865 13:56:54 -923.844217 0.0000 BFGS: 9866 13:56:54 -923.843572 0.0006 BFGS: 9867 13:56:54 -923.844220 0.0000 BFGS: 9868 13:56:54 -923.844218 0.0000 BFGS: 9869 13:56:54 -923.844220 0.0000 BFGS: 9870 13:56:54 -923.843568 0.0006 BFGS: 9871 13:56:55 -923.844224 0.0000 BFGS: 9872 13:56:55 -923.843569 0.0006 BFGS: 9873 13:56:55 -923.843571 0.0006 BFGS: 9874 13:56:55 -923.844219 0.0000 BFGS: 9875 13:56:55 -923.843567 0.0006 BFGS: 9876 13:56:55 -923.844224 0.0000 BFGS: 9877 13:56:55 -923.843570 0.0006 BFGS: 9878 13:56:55 -923.843571 0.0006 BFGS: 9879 13:56:55 -923.844220 0.0000 BFGS: 9880 13:56:55 -923.843566 0.0006 BFGS: 9881 13:56:55 -923.844223 0.0000 BFGS: 9882 13:56:55 -923.844215 0.0000 BFGS: 9883 13:56:55 -923.844222 0.0000 BFGS: 9884 13:56:55 -923.843568 0.0006 BFGS: 9885 13:56:55 -923.844220 0.0000 BFGS: 9886 13:56:55 -923.844220 0.0000 BFGS: 9887 13:56:56 -923.844222 0.0000 BFGS: 9888 13:56:56 -923.844216 0.0000 BFGS: 9889 13:56:56 -923.844218 0.0000 BFGS: 9890 13:56:56 -923.843574 0.0006 BFGS: 9891 13:56:56 -923.844219 0.0000 BFGS: 9892 13:56:56 -923.844221 0.0000 BFGS: 9893 13:56:56 -923.844220 0.0000 BFGS: 9894 13:56:56 -923.844215 0.0000 BFGS: 9895 13:56:56 -923.844222 0.0000 BFGS: 9896 13:56:56 -923.844220 0.0000 BFGS: 9897 13:56:56 -923.844218 0.0000 BFGS: 9898 13:56:56 -923.844223 0.0000 BFGS: 9899 13:56:56 -923.844219 0.0000 BFGS: 9900 13:56:56 -923.844217 0.0000 BFGS: 9901 13:56:56 -923.844222 0.0000 BFGS: 9902 13:56:56 -923.844220 0.0000 BFGS: 9903 13:56:56 -923.844221 0.0000 BFGS: 9904 13:56:56 -923.844214 0.0000 BFGS: 9905 13:56:56 -923.843574 0.0006 BFGS: 9906 13:56:56 -923.844222 0.0000 BFGS: 9907 13:56:56 -923.844216 0.0000 BFGS: 9908 13:56:56 -923.844222 0.0000 BFGS: 9909 13:56:56 -923.843566 0.0006 BFGS: 9910 13:56:56 -923.844223 0.0000 BFGS: 9911 13:56:56 -923.843572 0.0006 BFGS: 9912 13:56:56 -923.843571 0.0006 BFGS: 9913 13:56:56 -923.843572 0.0006 BFGS: 9914 13:56:56 -923.844217 0.0000 BFGS: 9915 13:56:56 -923.844220 0.0000 BFGS: 9916 13:56:56 -923.844213 0.0000 BFGS: 9917 13:56:56 -923.844224 0.0000 BFGS: 9918 13:56:56 -923.844219 0.0000 BFGS: 9919 13:56:56 -923.844222 0.0000 BFGS: 9920 13:56:56 -923.844217 0.0000 BFGS: 9921 13:56:56 -923.844218 0.0000 BFGS: 9922 13:56:56 -923.844223 0.0000 BFGS: 9923 13:56:56 -923.844219 0.0000 BFGS: 9924 13:56:56 -923.844218 0.0000 BFGS: 9925 13:56:56 -923.844221 0.0000 BFGS: 9926 13:56:56 -923.843570 0.0006 BFGS: 9927 13:56:56 -923.844223 0.0000 BFGS: 9928 13:56:56 -923.844219 0.0000 BFGS: 9929 13:56:57 -923.843571 0.0006 BFGS: 9930 13:56:57 -923.844221 0.0000 BFGS: 9931 13:56:57 -923.844213 0.0000 BFGS: 9932 13:56:57 -923.844221 0.0000 BFGS: 9933 13:56:57 -923.843573 0.0006 BFGS: 9934 13:56:57 -923.844220 0.0000 BFGS: 9935 13:56:57 -923.844221 0.0000 BFGS: 9936 13:56:57 -923.844214 0.0000 BFGS: 9937 13:56:57 -923.843575 0.0006 BFGS: 9938 13:56:57 -923.843575 0.0006 BFGS: 9939 13:56:57 -923.844217 0.0000 BFGS: 9940 13:56:57 -923.844220 0.0000 BFGS: 9941 13:56:57 -923.844216 0.0000 BFGS: 9942 13:56:57 -923.843571 0.0006 BFGS: 9943 13:56:57 -923.844224 0.0000 BFGS: 9944 13:56:57 -923.844216 0.0000 BFGS: 9945 13:56:58 -923.844221 0.0000 BFGS: 9946 13:56:58 -923.844216 0.0000 BFGS: 9947 13:56:58 -923.844220 0.0000 BFGS: 9948 13:56:58 -923.844220 0.0000 BFGS: 9949 13:56:58 -923.844221 0.0000 BFGS: 9950 13:56:58 -923.844218 0.0000 BFGS: 9951 13:56:58 -923.844221 0.0000 BFGS: 9952 13:56:58 -923.844219 0.0000 BFGS: 9953 13:56:58 -923.844221 0.0000 BFGS: 9954 13:56:58 -923.844217 0.0000 BFGS: 9955 13:56:58 -923.844222 0.0000 BFGS: 9956 13:56:58 -923.844215 0.0000 BFGS: 9957 13:56:58 -923.844222 0.0000 BFGS: 9958 13:56:58 -923.844220 0.0000 BFGS: 9959 13:56:58 -923.844219 0.0000 BFGS: 9960 13:56:58 -923.844219 0.0000 BFGS: 9961 13:56:59 -923.844220 0.0000 BFGS: 9962 13:56:59 -923.844217 0.0000 BFGS: 9963 13:56:59 -923.844222 0.0000 BFGS: 9964 13:56:59 -923.844221 0.0000 BFGS: 9965 13:56:59 -923.844219 0.0000 BFGS: 9966 13:56:59 -923.844217 0.0000 BFGS: 9967 13:56:59 -923.844222 0.0000 BFGS: 9968 13:56:59 -923.844220 0.0000 BFGS: 9969 13:56:59 -923.844216 0.0000 BFGS: 9970 13:56:59 -923.844222 0.0000 BFGS: 9971 13:56:59 -923.843573 0.0006 BFGS: 9972 13:56:59 -923.844219 0.0000 BFGS: 9973 13:56:59 -923.844217 0.0000 BFGS: 9974 13:56:59 -923.844223 0.0000 BFGS: 9975 13:56:59 -923.844215 0.0000 BFGS: 9976 13:56:59 -923.844224 0.0000 BFGS: 9977 13:56:59 -923.844218 0.0000 BFGS: 9978 13:57:00 -923.843575 0.0006 BFGS: 9979 13:57:00 -923.844218 0.0000 BFGS: 9980 13:57:00 -923.844218 0.0000 BFGS: 9981 13:57:00 -923.844220 0.0000 BFGS: 9982 13:57:00 -923.843569 0.0006 BFGS: 9983 13:57:00 -923.843575 0.0006 BFGS: 9984 13:57:00 -923.844215 0.0000 BFGS: 9985 13:57:00 -923.844222 0.0000 BFGS: 9986 13:57:00 -923.844216 0.0000 BFGS: 9987 13:57:00 -923.844221 0.0000 BFGS: 9988 13:57:00 -923.844218 0.0000 BFGS: 9989 13:57:00 -923.843571 0.0006 BFGS: 9990 13:57:00 -923.844222 0.0000 BFGS: 9991 13:57:00 -923.843574 0.0006 BFGS: 9992 13:57:00 -923.844217 0.0000 BFGS: 9993 13:57:00 -923.843572 0.0006 BFGS: 9994 13:57:00 -923.844219 0.0000 BFGS: 9995 13:57:00 -923.844217 0.0000 BFGS: 9996 13:57:00 -923.844223 0.0000 BFGS: 9997 13:57:01 -923.844216 0.0000 BFGS: 9998 13:57:01 -923.844223 0.0000 BFGS: 9999 13:57:01 -923.844216 0.0000 BFGS: 10000 13:57:01 -923.844223 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.4220813189877195e-06 eV/Angstrom Maximum stress component: 4.2674879427962326e-08 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.32236846 0.25239173 0.03866112] [0.67763154 0.75239173 0.46133888] [0.67763154 0.74760827 0.96133888] [0.32236846 0.24760827 0.53866112] [0.54521819 0.37646633 0.79185588] [0.45478181 0.87646633 0.70814412] [0.45478181 0.62353367 0.20814412] [0.54521819 0.12353367 0.29185588] [0.84159182 0.38632616 0.35859071] [0.15840818 0.88632616 0.14140929] [0.15840818 0.61367384 0.64140929] [0.84159182 0.11367384 0.85859071] [0.66575103 0.37902552 0.07175518] [0.33424897 0.87902552 0.42824482] [0.33424897 0.62097448 0.92824482] [0.66575103 0.12097448 0.57175518] [0.90476654 0.35696359 0.64011634] [0.09523346 0.85696359 0.85988366] [0.09523346 0.64303641 0.35988366] [0.90476654 0.14303641 0.14011634] [0.21539552 0.46238898 0.99249491] [0.78460448 0.96238898 0.50750509] [0.78460448 0.53761102 0.00750509] [0.21539552 0.03761102 0.49249491] [0.39631458 0.44818833 0.51899198] [0.60368542 0.94818833 0.98100802] [0.60368542 0.55181167 0.48100802] [0.39631458 0.05181167 0.01899198] [0.22724434 0.38317372 0.23145851] [0.77275566 0.88317372 0.26854149] [0.77275566 0.61682628 0.76854149] [0.22724434 0.11682628 0.73145851] [0.48406282 0.36714996 0.10130912] [0.51593718 0.86714996 0.39869088] [0.51593718 0.63285004 0.89869088] [0.48406282 0.13285004 0.60130912] [0.55791767 0.41751831 0.46815859] [0.44208233 0.91751831 0.03184141] [0.44208233 0.58248169 0.53184141] [0.55791767 0.08248169 0.96815859] [0.80262993 0.40960308 0.01841357] [0.19737007 0.90960308 0.48158643] [0.19737007 0.59039692 0.98158643] [0.80262993 0.09039692 0.51841357] [0.26202031 0.36344032 0.55445986] [0.73797969 0.86344032 0.94554014] [0.73797969 0.63655968 0.44554014] [0.26202031 0.13655968 0.05445986]] cellpar = Cell([[7.009317980571521, -3.0895929517129416e-18, -0.337138167196584], [-6.5956884409642534e-18, 12.642612684333569, 1.4247060406822385e-17], [-9.87552052073021, 1.1076656572495756e-17, 6.8414280192580375]]) forces = [[-2.84345131e-08 -8.44840170e-08 7.98649414e-08] [ 2.84345131e-08 -8.44840170e-08 -7.98649414e-08] [ 2.84345131e-08 8.44840170e-08 -7.98649414e-08] [-2.84345131e-08 8.44840170e-08 7.98649414e-08] [ 3.00951912e-08 -2.72627636e-06 9.40568558e-08] [-3.00951912e-08 -2.72627636e-06 -9.40568558e-08] [-3.00951912e-08 2.72627636e-06 -9.40568558e-08] [ 3.00951912e-08 2.72627636e-06 9.40568558e-08] [ 4.45779119e-08 -2.73912474e-06 1.58862974e-07] [-4.45779119e-08 -2.73912474e-06 -1.58862974e-07] [-4.45779119e-08 2.73912474e-06 -1.58862974e-07] [ 4.45779119e-08 2.73912474e-06 1.58862974e-07] [-4.02108277e-08 -2.84050210e-06 -1.93807736e-07] [ 4.02108277e-08 -2.84050210e-06 1.93807736e-07] [ 4.02108277e-08 2.84050210e-06 1.93807736e-07] [-4.02108277e-08 2.84050210e-06 -1.93807736e-07] [-4.59528758e-08 -2.39297076e-06 1.65823578e-07] [ 4.59528758e-08 -2.39297076e-06 -1.65823578e-07] [ 4.59528758e-08 2.39297076e-06 -1.65823578e-07] [-4.59528758e-08 2.39297076e-06 1.65823578e-07] [ 1.37866683e-07 -1.12336560e-06 -1.31049727e-07] [-1.37866683e-07 -1.12336560e-06 1.31049727e-07] [-1.37866683e-07 1.12336560e-06 1.31049727e-07] [ 1.37866683e-07 1.12336560e-06 -1.31049727e-07] [-2.35557720e-08 -1.80530854e-06 -7.51237528e-08] [ 2.35557720e-08 -1.80530854e-06 7.51237528e-08] [ 2.35557720e-08 1.80530854e-06 7.51237528e-08] [-2.35557720e-08 1.80530854e-06 -7.51237528e-08] [-4.17706885e-08 -2.59825666e-06 1.03648044e-07] [ 4.17706885e-08 -2.59825666e-06 -1.03648044e-07] [ 4.17706885e-08 2.59825666e-06 -1.03648044e-07] [-4.17706885e-08 2.59825666e-06 1.03648044e-07] [ 1.47338721e-07 5.42208132e-06 -1.29709224e-07] [-1.47338721e-07 5.42208132e-06 1.29709224e-07] [-1.47338721e-07 -5.42208132e-06 1.29709224e-07] [ 1.47338721e-07 -5.42208132e-06 -1.29709224e-07] [-1.56671951e-07 4.44598589e-06 -1.49371293e-07] [ 1.56671951e-07 4.44598589e-06 1.49371293e-07] [ 1.56671951e-07 -4.44598589e-06 1.49371293e-07] [-1.56671951e-07 -4.44598589e-06 -1.49371293e-07] [-4.63773670e-07 4.69486441e-06 2.89717581e-07] [ 4.63773670e-07 4.69486441e-06 -2.89717581e-07] [ 4.63773670e-07 -4.69486441e-06 -2.89717581e-07] [-4.63773670e-07 -4.69486441e-06 2.89717581e-07] [ 1.40927356e-07 5.24291763e-06 -2.65339268e-07] [-1.40927356e-07 5.24291763e-06 2.65339268e-07] [-1.40927356e-07 -5.24291763e-06 2.65339268e-07] [ 1.40927356e-07 -5.24291763e-06 -2.65339268e-07]] stress = [ 1.35001722e-08 -4.26748794e-08 2.72956563e-08 3.67602135e-26 2.35593340e-10 5.09070152e-26] energy per atom = -19.24675464685679 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP48_14_8e_4e, while relaxed is A2B_mC48_15_ae3f_2f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1