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 22:32:18 -931.752295 3.2578 BFGS: 1 22:32:18 -934.726630 1.2468 BFGS: 2 22:32:18 -935.339314 0.7737 BFGS: 3 22:32:18 -935.566519 0.2508 BFGS: 4 22:32:18 -935.576055 0.2586 BFGS: 5 22:32:18 -935.599902 0.2675 BFGS: 6 22:32:18 -935.620099 0.2592 BFGS: 7 22:32:18 -935.638513 0.2310 BFGS: 8 22:32:18 -935.653345 0.1917 BFGS: 9 22:32:18 -935.664493 0.1461 BFGS: 10 22:32:18 -935.673872 0.1145 BFGS: 11 22:32:18 -935.680381 0.1025 BFGS: 12 22:32:18 -935.685408 0.0959 BFGS: 13 22:32:18 -935.691434 0.0970 BFGS: 14 22:32:18 -935.698250 0.0955 BFGS: 15 22:32:18 -935.703593 0.0955 BFGS: 16 22:32:18 -935.707380 0.0930 BFGS: 17 22:32:18 -935.713874 0.1002 BFGS: 18 22:32:18 -935.723107 0.1234 BFGS: 19 22:32:18 -935.726768 0.0837 BFGS: 20 22:32:18 -935.728411 0.0848 BFGS: 21 22:32:18 -935.729460 0.0861 BFGS: 22 22:32:18 -935.732515 0.0865 BFGS: 23 22:32:18 -935.735850 0.0967 BFGS: 24 22:32:18 -935.740306 0.0813 BFGS: 25 22:32:18 -935.747226 0.0770 BFGS: 26 22:32:18 -935.753478 0.0876 BFGS: 27 22:32:18 -935.760079 0.0866 BFGS: 28 22:32:18 -935.766290 0.0785 BFGS: 29 22:32:18 -935.769397 0.0641 BFGS: 30 22:32:18 -935.770609 0.0612 BFGS: 31 22:32:18 -935.771718 0.0588 BFGS: 32 22:32:18 -935.771220 0.0556 BFGS: 33 22:32:18 -935.772663 0.0514 BFGS: 34 22:32:18 -935.772946 0.0561 BFGS: 35 22:32:18 -935.774296 0.0613 BFGS: 36 22:32:18 -935.773574 0.0674 BFGS: 37 22:32:18 -935.776164 0.0507 BFGS: 38 22:32:18 -935.776313 0.0423 BFGS: 39 22:32:18 -935.776407 0.0473 BFGS: 40 22:32:18 -935.775196 0.0776 BFGS: 41 22:32:18 -935.776954 0.1184 BFGS: 42 22:32:18 -935.780943 0.1178 BFGS: 43 22:32:18 -935.783102 0.0749 BFGS: 44 22:32:18 -935.783414 0.0410 BFGS: 45 22:32:18 -935.783931 0.0410 BFGS: 46 22:32:18 -935.784500 0.0457 BFGS: 47 22:32:18 -935.784555 0.0445 BFGS: 48 22:32:18 -935.786287 0.0228 BFGS: 49 22:32:18 -935.785745 0.0190 BFGS: 50 22:32:18 -935.785781 0.0180 BFGS: 51 22:32:18 -935.785853 0.0171 BFGS: 52 22:32:18 -935.785948 0.0220 BFGS: 53 22:32:18 -935.785933 0.0276 BFGS: 54 22:32:18 -935.787088 0.0230 BFGS: 55 22:32:18 -935.787273 0.0227 BFGS: 56 22:32:18 -935.787950 0.0210 BFGS: 57 22:32:19 -935.789230 0.0206 BFGS: 58 22:32:19 -935.789527 0.0199 BFGS: 59 22:32:19 -935.790453 0.0114 BFGS: 60 22:32:19 -935.788843 0.0096 BFGS: 61 22:32:19 -935.788875 0.0074 BFGS: 62 22:32:19 -935.788913 0.0083 BFGS: 63 22:32:19 -935.788946 0.0097 BFGS: 64 22:32:19 -935.788979 0.0066 BFGS: 65 22:32:19 -935.789419 0.0061 BFGS: 66 22:32:19 -935.788891 0.0061 BFGS: 67 22:32:19 -935.788897 0.0079 BFGS: 68 22:32:19 -935.788934 0.0078 BFGS: 69 22:32:19 -935.788957 0.0047 BFGS: 70 22:32:19 -935.789532 0.0038 BFGS: 71 22:32:19 -935.789524 0.0030 BFGS: 72 22:32:19 -935.789546 0.0023 BFGS: 73 22:32:19 -935.789541 0.0015 BFGS: 74 22:32:19 -935.789549 0.0014 BFGS: 75 22:32:19 -935.789551 0.0012 BFGS: 76 22:32:19 -935.789560 0.0009 BFGS: 77 22:32:19 -935.789555 0.0008 BFGS: 78 22:32:19 -935.789567 0.0008 BFGS: 79 22:32:19 -935.789411 0.0010 BFGS: 80 22:32:19 -935.789413 0.0008 BFGS: 81 22:32:19 -935.789577 0.0007 BFGS: 82 22:32:19 -935.789577 0.0005 BFGS: 83 22:32:19 -935.789577 0.0005 BFGS: 84 22:32:19 -935.789586 0.0005 BFGS: 85 22:32:19 -935.789581 0.0005 BFGS: 86 22:32:19 -935.789581 0.0005 BFGS: 87 22:32:19 -935.789583 0.0005 BFGS: 88 22:32:19 -935.789574 0.0005 BFGS: 89 22:32:19 -935.789580 0.0005 BFGS: 90 22:32:19 -935.789579 0.0005 BFGS: 91 22:32:19 -935.789580 0.0006 BFGS: 92 22:32:19 -935.789576 0.0006 BFGS: 93 22:32:19 -935.789570 0.0005 BFGS: 94 22:32:19 -935.789578 0.0005 BFGS: 95 22:32:19 -935.789582 0.0004 BFGS: 96 22:32:19 -935.789577 0.0003 BFGS: 97 22:32:19 -935.789414 0.0003 BFGS: 98 22:32:19 -935.789576 0.0004 BFGS: 99 22:32:19 -935.789424 0.0004 BFGS: 100 22:32:19 -935.789575 0.0004 BFGS: 101 22:32:19 -935.789418 0.0004 BFGS: 102 22:32:19 -935.789565 0.0002 BFGS: 103 22:32:19 -935.789572 0.0001 BFGS: 104 22:32:19 -935.789580 0.0001 BFGS: 105 22:32:19 -935.789575 0.0001 BFGS: 106 22:32:19 -935.789566 0.0001 BFGS: 107 22:32:19 -935.789564 0.0001 BFGS: 108 22:32:19 -935.789583 0.0001 BFGS: 109 22:32:19 -935.789578 0.0001 BFGS: 110 22:32:19 -935.789574 0.0001 BFGS: 111 22:32:19 -935.789574 0.0000 BFGS: 112 22:32:19 -935.789580 0.0000 BFGS: 113 22:32:19 -935.789577 0.0000 BFGS: 114 22:32:19 -935.789578 0.0000 BFGS: 115 22:32:19 -935.789581 0.0000 BFGS: 116 22:32:19 -935.789567 0.0000 BFGS: 117 22:32:19 -935.789577 0.0000 BFGS: 118 22:32:19 -935.789586 0.0000 BFGS: 119 22:32:19 -935.789589 0.0000 BFGS: 120 22:32:19 -935.789574 0.0000 BFGS: 121 22:32:19 -935.789417 0.0001 BFGS: 122 22:32:19 -935.789575 0.0000 BFGS: 123 22:32:19 -935.789590 0.0000 BFGS: 124 22:32:19 -935.789581 0.0000 BFGS: 125 22:32:19 -935.789589 0.0000 BFGS: 126 22:32:19 -935.789584 0.0000 BFGS: 127 22:32:19 -935.789586 0.0000 BFGS: 128 22:32:19 -935.789580 0.0000 BFGS: 129 22:32:19 -935.789578 0.0000 BFGS: 130 22:32:19 -935.789587 0.0000 BFGS: 131 22:32:19 -935.789584 0.0000 BFGS: 132 22:32:19 -935.789574 0.0000 BFGS: 133 22:32:19 -935.789577 0.0000 BFGS: 134 22:32:19 -935.789417 0.0001 BFGS: 135 22:32:19 -935.789579 0.0000 BFGS: 136 22:32:19 -935.789577 0.0000 BFGS: 137 22:32:19 -935.789577 0.0000 BFGS: 138 22:32:19 -935.789579 0.0000 BFGS: 139 22:32:19 -935.789578 0.0000 BFGS: 140 22:32:19 -935.789579 0.0000 BFGS: 141 22:32:19 -935.789582 0.0000 BFGS: 142 22:32:19 -935.789580 0.0000 BFGS: 143 22:32:19 -935.789582 0.0000 BFGS: 144 22:32:19 -935.789577 0.0000 BFGS: 145 22:32:19 -935.789588 0.0000 BFGS: 146 22:32:19 -935.789582 0.0000 BFGS: 147 22:32:19 -935.789417 0.0001 BFGS: 148 22:32:19 -935.789417 0.0001 BFGS: 149 22:32:20 -935.789578 0.0000 BFGS: 150 22:32:20 -935.789579 0.0000 BFGS: 151 22:32:20 -935.789578 0.0000 BFGS: 152 22:32:20 -935.789578 0.0000 BFGS: 153 22:32:20 -935.789579 0.0000 BFGS: 154 22:32:20 -935.789575 0.0000 BFGS: 155 22:32:20 -935.789577 0.0000 BFGS: 156 22:32:20 -935.789579 0.0000 BFGS: 157 22:32:20 -935.789579 0.0000 BFGS: 158 22:32:20 -935.789577 0.0000 BFGS: 159 22:32:20 -935.789419 0.0001 BFGS: 160 22:32:20 -935.789580 0.0000 BFGS: 161 22:32:20 -935.789577 0.0000 BFGS: 162 22:32:20 -935.789581 0.0000 BFGS: 163 22:32:20 -935.789423 0.0001 BFGS: 164 22:32:20 -935.789419 0.0002 BFGS: 165 22:32:20 -935.789586 0.0000 BFGS: 166 22:32:20 -935.789571 0.0000 BFGS: 167 22:32:20 -935.789422 0.0001 BFGS: 168 22:32:20 -935.789568 0.0000 BFGS: 169 22:32:20 -935.789589 0.0000 BFGS: 170 22:32:20 -935.789580 0.0000 BFGS: 171 22:32:20 -935.789584 0.0000 BFGS: 172 22:32:20 -935.789585 0.0000 BFGS: 173 22:32:20 -935.789582 0.0000 BFGS: 174 22:32:20 -935.789584 0.0000 BFGS: 175 22:32:20 -935.789585 0.0000 BFGS: 176 22:32:20 -935.789427 0.0001 BFGS: 177 22:32:20 -935.789582 0.0000 BFGS: 178 22:32:20 -935.789583 0.0000 BFGS: 179 22:32:20 -935.789579 0.0000 BFGS: 180 22:32:20 -935.789584 0.0000 BFGS: 181 22:32:20 -935.789580 0.0000 BFGS: 182 22:32:20 -935.789426 0.0001 BFGS: 183 22:32:20 -935.789579 0.0000 BFGS: 184 22:32:20 -935.789578 0.0000 BFGS: 185 22:32:20 -935.789423 0.0001 BFGS: 186 22:32:20 -935.789583 0.0000 BFGS: 187 22:32:20 -935.789578 0.0000 BFGS: 188 22:32:20 -935.789578 0.0000 BFGS: 189 22:32:20 -935.789582 0.0000 BFGS: 190 22:32:20 -935.789579 0.0000 BFGS: 191 22:32:20 -935.789421 0.0001 BFGS: 192 22:32:20 -935.789585 0.0000 BFGS: 193 22:32:20 -935.789582 0.0000 BFGS: 194 22:32:20 -935.789579 0.0000 BFGS: 195 22:32:20 -935.789583 0.0000 BFGS: 196 22:32:20 -935.789418 0.0001 BFGS: 197 22:32:20 -935.789587 0.0000 BFGS: 198 22:32:20 -935.789583 0.0000 BFGS: 199 22:32:20 -935.789581 0.0000 BFGS: 200 22:32:20 -935.789581 0.0000 BFGS: 201 22:32:20 -935.789581 0.0000 BFGS: 202 22:32:20 -935.789579 0.0000 BFGS: 203 22:32:20 -935.789582 0.0000 BFGS: 204 22:32:20 -935.789421 0.0001 BFGS: 205 22:32:20 -935.789423 0.0001 BFGS: 206 22:32:20 -935.789583 0.0000 BFGS: 207 22:32:20 -935.789583 0.0000 BFGS: 208 22:32:20 -935.789579 0.0000 BFGS: 209 22:32:20 -935.789580 0.0000 BFGS: 210 22:32:20 -935.789580 0.0000 BFGS: 211 22:32:20 -935.789579 0.0000 BFGS: 212 22:32:20 -935.789424 0.0001 BFGS: 213 22:32:20 -935.789584 0.0000 BFGS: 214 22:32:20 -935.789575 0.0000 BFGS: 215 22:32:20 -935.789579 0.0000 BFGS: 216 22:32:20 -935.789581 0.0000 BFGS: 217 22:32:20 -935.789582 0.0000 BFGS: 218 22:32:20 -935.789580 0.0000 BFGS: 219 22:32:20 -935.789582 0.0000 BFGS: 220 22:32:20 -935.789584 0.0000 BFGS: 221 22:32:20 -935.789580 0.0000 BFGS: 222 22:32:20 -935.789421 0.0001 BFGS: 223 22:32:20 -935.789426 0.0001 BFGS: 224 22:32:20 -935.789426 0.0001 BFGS: 225 22:32:20 -935.789573 0.0000 BFGS: 226 22:32:20 -935.789582 0.0000 BFGS: 227 22:32:20 -935.789574 0.0000 BFGS: 228 22:32:20 -935.789577 0.0000 BFGS: 229 22:32:20 -935.789578 0.0000 BFGS: 230 22:32:20 -935.789576 0.0000 BFGS: 231 22:32:20 -935.789416 0.0001 BFGS: 232 22:32:20 -935.789580 0.0000 BFGS: 233 22:32:20 -935.789576 0.0000 BFGS: 234 22:32:20 -935.789419 0.0001 BFGS: 235 22:32:20 -935.789582 0.0000 BFGS: 236 22:32:20 -935.789424 0.0001 BFGS: 237 22:32:20 -935.789580 0.0000 BFGS: 238 22:32:20 -935.789582 0.0000 BFGS: 239 22:32:20 -935.789579 0.0000 BFGS: 240 22:32:20 -935.789582 0.0000 BFGS: 241 22:32:20 -935.789580 0.0000 BFGS: 242 22:32:20 -935.789419 0.0001 BFGS: 243 22:32:21 -935.789582 0.0000 BFGS: 244 22:32:21 -935.789581 0.0000 BFGS: 245 22:32:21 -935.789581 0.0000 BFGS: 246 22:32:21 -935.789579 0.0000 BFGS: 247 22:32:21 -935.789425 0.0001 BFGS: 248 22:32:21 -935.789579 0.0000 BFGS: 249 22:32:21 -935.789584 0.0000 BFGS: 250 22:32:21 -935.789576 0.0000 BFGS: 251 22:32:21 -935.789578 0.0000 BFGS: 252 22:32:21 -935.789583 0.0000 BFGS: 253 22:32:21 -935.789580 0.0000 BFGS: 254 22:32:21 -935.789423 0.0001 BFGS: 255 22:32:21 -935.789581 0.0000 BFGS: 256 22:32:21 -935.789582 0.0000 BFGS: 257 22:32:21 -935.789578 0.0000 BFGS: 258 22:32:21 -935.789583 0.0000 BFGS: 259 22:32:21 -935.789579 0.0000 BFGS: 260 22:32:21 -935.789425 0.0001 BFGS: 261 22:32:21 -935.789579 0.0000 BFGS: 262 22:32:21 -935.789425 0.0001 BFGS: 263 22:32:21 -935.789582 0.0000 BFGS: 264 22:32:21 -935.789579 0.0000 BFGS: 265 22:32:21 -935.789582 0.0000 BFGS: 266 22:32:21 -935.789579 0.0000 BFGS: 267 22:32:21 -935.789581 0.0000 BFGS: 268 22:32:21 -935.789423 0.0001 BFGS: 269 22:32:21 -935.789581 0.0000 BFGS: 270 22:32:21 -935.789582 0.0000 BFGS: 271 22:32:21 -935.789582 0.0000 BFGS: 272 22:32:21 -935.789421 0.0001 BFGS: 273 22:32:21 -935.789581 0.0000 BFGS: 274 22:32:21 -935.789422 0.0001 BFGS: 275 22:32:21 -935.789424 0.0001 BFGS: 276 22:32:21 -935.789583 0.0000 BFGS: 277 22:32:21 -935.789583 0.0000 BFGS: 278 22:32:21 -935.789580 0.0000 BFGS: 279 22:32:21 -935.789582 0.0000 BFGS: 280 22:32:21 -935.789580 0.0000 BFGS: 281 22:32:21 -935.789583 0.0000 BFGS: 282 22:32:21 -935.789578 0.0000 BFGS: 283 22:32:21 -935.789581 0.0000 BFGS: 284 22:32:21 -935.789581 0.0000 BFGS: 285 22:32:21 -935.789581 0.0000 BFGS: 286 22:32:21 -935.789581 0.0000 BFGS: 287 22:32:21 -935.789580 0.0000 BFGS: 288 22:32:21 -935.789581 0.0000 BFGS: 289 22:32:21 -935.789580 0.0000 BFGS: 290 22:32:21 -935.789421 0.0001 BFGS: 291 22:32:21 -935.789585 0.0000 BFGS: 292 22:32:21 -935.789580 0.0000 BFGS: 293 22:32:21 -935.789583 0.0000 BFGS: 294 22:32:21 -935.789421 0.0001 BFGS: 295 22:32:21 -935.789582 0.0000 BFGS: 296 22:32:21 -935.789584 0.0000 BFGS: 297 22:32:21 -935.789424 0.0001 BFGS: 298 22:32:21 -935.789580 0.0000 BFGS: 299 22:32:21 -935.789425 0.0001 BFGS: 300 22:32:21 -935.789576 0.0000 BFGS: 301 22:32:21 -935.789419 0.0001 BFGS: 302 22:32:21 -935.789578 0.0000 BFGS: 303 22:32:21 -935.789579 0.0000 BFGS: 304 22:32:21 -935.789577 0.0000 BFGS: 305 22:32:21 -935.789579 0.0000 BFGS: 306 22:32:21 -935.789578 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0.0000 BFGS: 9764 22:34:12 -935.789564 0.0000 BFGS: 9765 22:34:12 -935.789563 0.0000 BFGS: 9766 22:34:12 -935.789566 0.0000 BFGS: 9767 22:34:12 -935.789562 0.0000 BFGS: 9768 22:34:12 -935.789564 0.0000 BFGS: 9769 22:34:12 -935.789565 0.0000 BFGS: 9770 22:34:12 -935.789564 0.0000 BFGS: 9771 22:34:12 -935.789561 0.0000 BFGS: 9772 22:34:12 -935.789568 0.0000 BFGS: 9773 22:34:12 -935.789563 0.0000 BFGS: 9774 22:34:12 -935.789564 0.0000 BFGS: 9775 22:34:12 -935.789406 0.0001 BFGS: 9776 22:34:12 -935.789561 0.0000 BFGS: 9777 22:34:12 -935.789564 0.0000 BFGS: 9778 22:34:12 -935.789565 0.0000 BFGS: 9779 22:34:12 -935.789564 0.0000 BFGS: 9780 22:34:12 -935.789564 0.0000 BFGS: 9781 22:34:12 -935.789565 0.0000 BFGS: 9782 22:34:12 -935.789406 0.0001 BFGS: 9783 22:34:12 -935.789405 0.0001 BFGS: 9784 22:34:12 -935.789562 0.0000 BFGS: 9785 22:34:12 -935.789403 0.0001 BFGS: 9786 22:34:12 -935.789563 0.0000 BFGS: 9787 22:34:12 -935.789564 0.0000 BFGS: 9788 22:34:12 -935.789405 0.0001 BFGS: 9789 22:34:12 -935.789564 0.0000 BFGS: 9790 22:34:12 -935.789404 0.0001 BFGS: 9791 22:34:12 -935.789564 0.0000 BFGS: 9792 22:34:12 -935.789405 0.0001 BFGS: 9793 22:34:12 -935.789564 0.0000 BFGS: 9794 22:34:12 -935.789404 0.0001 BFGS: 9795 22:34:12 -935.789559 0.0000 BFGS: 9796 22:34:12 -935.789559 0.0000 BFGS: 9797 22:34:12 -935.789562 0.0000 BFGS: 9798 22:34:12 -935.789559 0.0000 BFGS: 9799 22:34:12 -935.789563 0.0000 BFGS: 9800 22:34:12 -935.789558 0.0000 BFGS: 9801 22:34:12 -935.789565 0.0000 BFGS: 9802 22:34:12 -935.789555 0.0000 BFGS: 9803 22:34:12 -935.789566 0.0000 BFGS: 9804 22:34:12 -935.789397 0.0001 BFGS: 9805 22:34:12 -935.789562 0.0000 BFGS: 9806 22:34:12 -935.789401 0.0001 BFGS: 9807 22:34:12 -935.789403 0.0001 BFGS: 9808 22:34:12 -935.789559 0.0000 BFGS: 9809 22:34:12 -935.789559 0.0000 BFGS: 9810 22:34:12 -935.789400 0.0001 BFGS: 9811 22:34:12 -935.789561 0.0000 BFGS: 9812 22:34:12 -935.789561 0.0000 BFGS: 9813 22:34:13 -935.789559 0.0000 BFGS: 9814 22:34:13 -935.789561 0.0000 BFGS: 9815 22:34:13 -935.789561 0.0000 BFGS: 9816 22:34:13 -935.789399 0.0001 BFGS: 9817 22:34:13 -935.789565 0.0000 BFGS: 9818 22:34:13 -935.789556 0.0000 BFGS: 9819 22:34:13 -935.789564 0.0000 BFGS: 9820 22:34:13 -935.789559 0.0000 BFGS: 9821 22:34:13 -935.789404 0.0001 BFGS: 9822 22:34:13 -935.789558 0.0000 BFGS: 9823 22:34:13 -935.789562 0.0000 BFGS: 9824 22:34:13 -935.789559 0.0000 BFGS: 9825 22:34:13 -935.789562 0.0000 BFGS: 9826 22:34:13 -935.789560 0.0000 BFGS: 9827 22:34:13 -935.789562 0.0000 BFGS: 9828 22:34:13 -935.789403 0.0001 BFGS: 9829 22:34:13 -935.789558 0.0000 BFGS: 9830 22:34:13 -935.789403 0.0001 BFGS: 9831 22:34:13 -935.789560 0.0000 BFGS: 9832 22:34:13 -935.789559 0.0000 BFGS: 9833 22:34:13 -935.789562 0.0000 BFGS: 9834 22:34:13 -935.789398 0.0001 BFGS: 9835 22:34:13 -935.789564 0.0000 BFGS: 9836 22:34:13 -935.789558 0.0000 BFGS: 9837 22:34:13 -935.789563 0.0000 BFGS: 9838 22:34:13 -935.789557 0.0000 BFGS: 9839 22:34:13 -935.789562 0.0000 BFGS: 9840 22:34:13 -935.789402 0.0001 BFGS: 9841 22:34:13 -935.789561 0.0000 BFGS: 9842 22:34:13 -935.789561 0.0000 BFGS: 9843 22:34:13 -935.789560 0.0000 BFGS: 9844 22:34:13 -935.789563 0.0000 BFGS: 9845 22:34:13 -935.789559 0.0000 BFGS: 9846 22:34:13 -935.789560 0.0000 BFGS: 9847 22:34:13 -935.789562 0.0000 BFGS: 9848 22:34:13 -935.789558 0.0000 BFGS: 9849 22:34:13 -935.789563 0.0000 BFGS: 9850 22:34:13 -935.789559 0.0000 BFGS: 9851 22:34:13 -935.789563 0.0000 BFGS: 9852 22:34:13 -935.789558 0.0000 BFGS: 9853 22:34:13 -935.789563 0.0000 BFGS: 9854 22:34:13 -935.789398 0.0001 BFGS: 9855 22:34:13 -935.789405 0.0001 BFGS: 9856 22:34:13 -935.789559 0.0000 BFGS: 9857 22:34:13 -935.789559 0.0000 BFGS: 9858 22:34:13 -935.789562 0.0000 BFGS: 9859 22:34:13 -935.789401 0.0001 BFGS: 9860 22:34:13 -935.789400 0.0001 BFGS: 9861 22:34:13 -935.789563 0.0000 BFGS: 9862 22:34:13 -935.789558 0.0000 BFGS: 9863 22:34:13 -935.789404 0.0001 BFGS: 9864 22:34:13 -935.789559 0.0000 BFGS: 9865 22:34:13 -935.789560 0.0000 BFGS: 9866 22:34:13 -935.789560 0.0000 BFGS: 9867 22:34:13 -935.789560 0.0000 BFGS: 9868 22:34:13 -935.789403 0.0001 BFGS: 9869 22:34:13 -935.789560 0.0000 BFGS: 9870 22:34:13 -935.789562 0.0000 BFGS: 9871 22:34:13 -935.789559 0.0000 BFGS: 9872 22:34:13 -935.789562 0.0000 BFGS: 9873 22:34:13 -935.789561 0.0000 BFGS: 9874 22:34:13 -935.789400 0.0001 BFGS: 9875 22:34:13 -935.789564 0.0000 BFGS: 9876 22:34:13 -935.789399 0.0001 BFGS: 9877 22:34:13 -935.789564 0.0000 BFGS: 9878 22:34:13 -935.789558 0.0000 BFGS: 9879 22:34:13 -935.789562 0.0000 BFGS: 9880 22:34:13 -935.789559 0.0000 BFGS: 9881 22:34:13 -935.789560 0.0000 BFGS: 9882 22:34:13 -935.789562 0.0000 BFGS: 9883 22:34:13 -935.789400 0.0001 BFGS: 9884 22:34:13 -935.789563 0.0000 BFGS: 9885 22:34:13 -935.789400 0.0001 BFGS: 9886 22:34:13 -935.789562 0.0000 BFGS: 9887 22:34:13 -935.789560 0.0000 BFGS: 9888 22:34:13 -935.789560 0.0000 BFGS: 9889 22:34:13 -935.789562 0.0000 BFGS: 9890 22:34:13 -935.789559 0.0000 BFGS: 9891 22:34:13 -935.789406 0.0001 BFGS: 9892 22:34:13 -935.789560 0.0000 BFGS: 9893 22:34:13 -935.789559 0.0000 BFGS: 9894 22:34:13 -935.789562 0.0000 BFGS: 9895 22:34:13 -935.789558 0.0000 BFGS: 9896 22:34:13 -935.789563 0.0000 BFGS: 9897 22:34:13 -935.789559 0.0000 BFGS: 9898 22:34:13 -935.789564 0.0000 BFGS: 9899 22:34:13 -935.789560 0.0000 BFGS: 9900 22:34:13 -935.789561 0.0000 BFGS: 9901 22:34:13 -935.789562 0.0000 BFGS: 9902 22:34:14 -935.789562 0.0000 BFGS: 9903 22:34:14 -935.789560 0.0000 BFGS: 9904 22:34:14 -935.789563 0.0000 BFGS: 9905 22:34:14 -935.789401 0.0001 BFGS: 9906 22:34:14 -935.789404 0.0001 BFGS: 9907 22:34:14 -935.789561 0.0000 BFGS: 9908 22:34:14 -935.789559 0.0000 BFGS: 9909 22:34:14 -935.789561 0.0000 BFGS: 9910 22:34:14 -935.789562 0.0000 BFGS: 9911 22:34:14 -935.789561 0.0000 BFGS: 9912 22:34:14 -935.789561 0.0000 BFGS: 9913 22:34:14 -935.789561 0.0000 BFGS: 9914 22:34:14 -935.789402 0.0001 BFGS: 9915 22:34:14 -935.789563 0.0000 BFGS: 9916 22:34:14 -935.789560 0.0000 BFGS: 9917 22:34:14 -935.789560 0.0000 BFGS: 9918 22:34:14 -935.789563 0.0000 BFGS: 9919 22:34:14 -935.789559 0.0000 BFGS: 9920 22:34:14 -935.789565 0.0000 BFGS: 9921 22:34:14 -935.789399 0.0001 BFGS: 9922 22:34:14 -935.789405 0.0001 BFGS: 9923 22:34:14 -935.789559 0.0000 BFGS: 9924 22:34:14 -935.789562 0.0000 BFGS: 9925 22:34:14 -935.789401 0.0001 BFGS: 9926 22:34:14 -935.789561 0.0000 BFGS: 9927 22:34:14 -935.789564 0.0000 BFGS: 9928 22:34:14 -935.789559 0.0000 BFGS: 9929 22:34:14 -935.789402 0.0001 BFGS: 9930 22:34:14 -935.789561 0.0000 BFGS: 9931 22:34:14 -935.789562 0.0000 BFGS: 9932 22:34:14 -935.789559 0.0000 BFGS: 9933 22:34:14 -935.789562 0.0000 BFGS: 9934 22:34:14 -935.789561 0.0000 BFGS: 9935 22:34:14 -935.789561 0.0000 BFGS: 9936 22:34:14 -935.789561 0.0000 BFGS: 9937 22:34:14 -935.789559 0.0000 BFGS: 9938 22:34:14 -935.789562 0.0000 BFGS: 9939 22:34:14 -935.789561 0.0000 BFGS: 9940 22:34:14 -935.789562 0.0000 BFGS: 9941 22:34:14 -935.789560 0.0000 BFGS: 9942 22:34:14 -935.789562 0.0000 BFGS: 9943 22:34:14 -935.789561 0.0000 BFGS: 9944 22:34:14 -935.789562 0.0000 BFGS: 9945 22:34:14 -935.789559 0.0000 BFGS: 9946 22:34:14 -935.789562 0.0000 BFGS: 9947 22:34:14 -935.789560 0.0000 BFGS: 9948 22:34:14 -935.789565 0.0000 BFGS: 9949 22:34:14 -935.789559 0.0000 BFGS: 9950 22:34:14 -935.789563 0.0000 BFGS: 9951 22:34:14 -935.789559 0.0000 BFGS: 9952 22:34:14 -935.789564 0.0000 BFGS: 9953 22:34:14 -935.789561 0.0000 BFGS: 9954 22:34:14 -935.789558 0.0000 BFGS: 9955 22:34:14 -935.789565 0.0000 BFGS: 9956 22:34:14 -935.789558 0.0000 BFGS: 9957 22:34:14 -935.789564 0.0000 BFGS: 9958 22:34:14 -935.789558 0.0000 BFGS: 9959 22:34:14 -935.789564 0.0000 BFGS: 9960 22:34:14 -935.789559 0.0000 BFGS: 9961 22:34:14 -935.789562 0.0000 BFGS: 9962 22:34:14 -935.789562 0.0000 BFGS: 9963 22:34:14 -935.789561 0.0000 BFGS: 9964 22:34:14 -935.789561 0.0000 BFGS: 9965 22:34:14 -935.789560 0.0000 BFGS: 9966 22:34:14 -935.789405 0.0001 BFGS: 9967 22:34:14 -935.789560 0.0000 BFGS: 9968 22:34:14 -935.789561 0.0000 BFGS: 9969 22:34:14 -935.789562 0.0000 BFGS: 9970 22:34:14 -935.789560 0.0000 BFGS: 9971 22:34:14 -935.789403 0.0001 BFGS: 9972 22:34:14 -935.789561 0.0000 BFGS: 9973 22:34:14 -935.789561 0.0000 BFGS: 9974 22:34:14 -935.789558 0.0000 BFGS: 9975 22:34:14 -935.789564 0.0000 BFGS: 9976 22:34:14 -935.789558 0.0000 BFGS: 9977 22:34:14 -935.789564 0.0000 BFGS: 9978 22:34:14 -935.789558 0.0000 BFGS: 9979 22:34:14 -935.789564 0.0000 BFGS: 9980 22:34:14 -935.789557 0.0000 BFGS: 9981 22:34:14 -935.789564 0.0000 BFGS: 9982 22:34:14 -935.789401 0.0001 BFGS: 9983 22:34:14 -935.789402 0.0001 BFGS: 9984 22:34:14 -935.789562 0.0000 BFGS: 9985 22:34:14 -935.789400 0.0001 BFGS: 9986 22:34:14 -935.789562 0.0000 BFGS: 9987 22:34:14 -935.789405 0.0001 BFGS: 9988 22:34:14 -935.789562 0.0000 BFGS: 9989 22:34:14 -935.789561 0.0000 BFGS: 9990 22:34:14 -935.789564 0.0000 BFGS: 9991 22:34:15 -935.789561 0.0000 BFGS: 9992 22:34:15 -935.789405 0.0001 BFGS: 9993 22:34:15 -935.789402 0.0001 BFGS: 9994 22:34:15 -935.789562 0.0000 BFGS: 9995 22:34:15 -935.789563 0.0000 BFGS: 9996 22:34:15 -935.789562 0.0000 BFGS: 9997 22:34:15 -935.789402 0.0001 BFGS: 9998 22:34:15 -935.789565 0.0000 BFGS: 9999 22:34:15 -935.789559 0.0000 BFGS: 10000 22:34:15 -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 22:34:18 -913.902185 2.9569 BFGS: 1 22:34:18 -915.870009 1.5525 BFGS: 2 22:34:18 -916.460458 0.8378 BFGS: 3 22:34:18 -916.667067 0.5292 BFGS: 4 22:34:18 -916.715676 0.5237 BFGS: 5 22:34:18 -916.766875 0.5107 BFGS: 6 22:34:18 -916.866378 0.4857 BFGS: 7 22:34:18 -916.955454 0.6486 BFGS: 8 22:34:18 -917.047259 0.8068 BFGS: 9 22:34:18 -917.140884 0.9522 BFGS: 10 22:34:18 -917.238973 1.0955 BFGS: 11 22:34:18 -917.341542 1.2466 BFGS: 12 22:34:18 -917.479391 1.3565 BFGS: 13 22:34:18 -917.679733 1.4681 BFGS: 14 22:34:18 -917.966598 1.5777 BFGS: 15 22:34:18 -918.350938 1.6957 BFGS: 16 22:34:18 -918.850826 1.8095 BFGS: 17 22:34:18 -919.417947 1.8763 BFGS: 18 22:34:18 -920.002764 1.8338 BFGS: 19 22:34:18 -920.543237 1.6054 BFGS: 20 22:34:18 -920.947352 1.1171 BFGS: 21 22:34:18 -921.125008 0.8580 BFGS: 22 22:34:18 -921.205460 0.5424 BFGS: 23 22:34:18 -921.317998 0.4071 BFGS: 24 22:34:18 -921.379422 0.5405 BFGS: 25 22:34:18 -921.454399 0.4595 BFGS: 26 22:34:18 -921.527027 0.5365 BFGS: 27 22:34:18 -921.603115 0.5699 BFGS: 28 22:34:18 -921.672586 0.4387 BFGS: 29 22:34:18 -921.722064 0.2984 BFGS: 30 22:34:18 -921.757845 0.2852 BFGS: 31 22:34:18 -921.792430 0.3045 BFGS: 32 22:34:18 -921.821007 0.2494 BFGS: 33 22:34:18 -921.839847 0.1925 BFGS: 34 22:34:18 -921.855981 0.1668 BFGS: 35 22:34:18 -921.872004 0.2798 BFGS: 36 22:34:18 -921.898393 0.3457 BFGS: 37 22:34:18 -921.935376 0.3084 BFGS: 38 22:34:18 -921.972888 0.3478 BFGS: 39 22:34:18 -922.016968 0.3376 BFGS: 40 22:34:18 -922.057040 0.2774 BFGS: 41 22:34:18 -922.097049 0.2515 BFGS: 42 22:34:18 -922.129055 0.2272 BFGS: 43 22:34:18 -922.150029 0.2263 BFGS: 44 22:34:18 -922.170896 0.2604 BFGS: 45 22:34:18 -922.192404 0.2181 BFGS: 46 22:34:18 -922.216686 0.2965 BFGS: 47 22:34:18 -922.244313 0.2911 BFGS: 48 22:34:18 -922.268909 0.3016 BFGS: 49 22:34:18 -922.297953 0.2931 BFGS: 50 22:34:18 -922.323950 0.2763 BFGS: 51 22:34:18 -922.351356 0.2587 BFGS: 52 22:34:18 -922.377856 0.2496 BFGS: 53 22:34:18 -922.406104 0.2483 BFGS: 54 22:34:18 -922.431154 0.2464 BFGS: 55 22:34:18 -922.454929 0.2503 BFGS: 56 22:34:18 -922.477933 0.2526 BFGS: 57 22:34:18 -922.502770 0.2486 BFGS: 58 22:34:18 -922.523530 0.2391 BFGS: 59 22:34:18 -922.545512 0.2315 BFGS: 60 22:34:18 -922.566385 0.2279 BFGS: 61 22:34:18 -922.585778 0.2238 BFGS: 62 22:34:18 -922.604888 0.2252 BFGS: 63 22:34:18 -922.621699 0.2268 BFGS: 64 22:34:18 -922.640044 0.2280 BFGS: 65 22:34:18 -922.656464 0.2277 BFGS: 66 22:34:18 -922.672885 0.2263 BFGS: 67 22:34:18 -922.690054 0.2239 BFGS: 68 22:34:18 -922.705134 0.2205 BFGS: 69 22:34:18 -922.723731 0.2156 BFGS: 70 22:34:18 -922.737066 0.2105 BFGS: 71 22:34:18 -922.753683 0.2029 BFGS: 72 22:34:18 -922.769406 0.1971 BFGS: 73 22:34:18 -922.785006 0.1869 BFGS: 74 22:34:18 -922.801669 0.1832 BFGS: 75 22:34:18 -922.819435 0.1793 BFGS: 76 22:34:18 -922.834724 0.1827 BFGS: 77 22:34:18 -922.851369 0.1921 BFGS: 78 22:34:18 -922.871667 0.1990 BFGS: 79 22:34:18 -922.887707 0.2052 BFGS: 80 22:34:18 -922.903750 0.2101 BFGS: 81 22:34:19 -922.921210 0.2137 BFGS: 82 22:34:19 -922.939419 0.2160 BFGS: 83 22:34:19 -922.956817 0.2171 BFGS: 84 22:34:19 -922.974905 0.2171 BFGS: 85 22:34:19 -922.992524 0.2162 BFGS: 86 22:34:19 -923.008634 0.2138 BFGS: 87 22:34:19 -923.028043 0.2104 BFGS: 88 22:34:19 -923.046791 0.2122 BFGS: 89 22:34:19 -923.067231 0.2171 BFGS: 90 22:34:19 -923.085430 0.2207 BFGS: 91 22:34:19 -923.105982 0.2244 BFGS: 92 22:34:19 -923.122815 0.2259 BFGS: 93 22:34:19 -923.141137 0.2273 BFGS: 94 22:34:19 -923.161918 0.2266 BFGS: 95 22:34:19 -923.178105 0.2255 BFGS: 96 22:34:19 -923.194975 0.2218 BFGS: 97 22:34:19 -923.213033 0.2176 BFGS: 98 22:34:19 -923.229356 0.2102 BFGS: 99 22:34:19 -923.244819 0.2033 BFGS: 100 22:34:19 -923.256528 0.1893 BFGS: 101 22:34:19 -923.271558 0.1791 BFGS: 102 22:34:19 -923.286389 0.1543 BFGS: 103 22:34:19 -923.300243 0.1400 BFGS: 104 22:34:19 -923.311479 0.1516 BFGS: 105 22:34:19 -923.317485 0.1483 BFGS: 106 22:34:19 -923.323723 0.1664 BFGS: 107 22:34:19 -923.331801 0.1801 BFGS: 108 22:34:19 -923.339891 0.1872 BFGS: 109 22:34:19 -923.344517 0.1879 BFGS: 110 22:34:19 -923.352911 0.1831 BFGS: 111 22:34:19 -923.366036 0.1723 BFGS: 112 22:34:19 -923.375557 0.1671 BFGS: 113 22:34:19 -923.385687 0.1634 BFGS: 114 22:34:19 -923.394370 0.1604 BFGS: 115 22:34:19 -923.402899 0.1576 BFGS: 116 22:34:19 -923.411949 0.1551 BFGS: 117 22:34:19 -923.422611 0.1526 BFGS: 118 22:34:19 -923.430639 0.1514 BFGS: 119 22:34:19 -923.437858 0.1501 BFGS: 120 22:34:19 -923.444724 0.1477 BFGS: 121 22:34:19 -923.451726 0.1450 BFGS: 122 22:34:19 -923.461408 0.1416 BFGS: 123 22:34:19 -923.469615 0.1380 BFGS: 124 22:34:19 -923.478324 0.1424 BFGS: 125 22:34:19 -923.484513 0.1478 BFGS: 126 22:34:19 -923.491901 0.1530 BFGS: 127 22:34:19 -923.498172 0.1581 BFGS: 128 22:34:19 -923.506835 0.1629 BFGS: 129 22:34:19 -923.516136 0.1672 BFGS: 130 22:34:19 -923.522439 0.1714 BFGS: 131 22:34:19 -923.532604 0.1751 BFGS: 132 22:34:19 -923.538778 0.1785 BFGS: 133 22:34:19 -923.543588 0.1814 BFGS: 134 22:34:19 -923.551182 0.1837 BFGS: 135 22:34:19 -923.558021 0.1854 BFGS: 136 22:34:19 -923.565949 0.1866 BFGS: 137 22:34:19 -923.573100 0.1872 BFGS: 138 22:34:19 -923.578902 0.1872 BFGS: 139 22:34:19 -923.585159 0.1865 BFGS: 140 22:34:19 -923.593264 0.1852 BFGS: 141 22:34:19 -923.600873 0.1833 BFGS: 142 22:34:19 -923.608182 0.1810 BFGS: 143 22:34:19 -923.613225 0.1782 BFGS: 144 22:34:19 -923.621872 0.1746 BFGS: 145 22:34:19 -923.629537 0.1706 BFGS: 146 22:34:19 -923.637355 0.1662 BFGS: 147 22:34:19 -923.644416 0.1613 BFGS: 148 22:34:19 -923.652186 0.1559 BFGS: 149 22:34:19 -923.659946 0.1500 BFGS: 150 22:34:19 -923.665940 0.1439 BFGS: 151 22:34:19 -923.671521 0.1373 BFGS: 152 22:34:19 -923.678897 0.1302 BFGS: 153 22:34:19 -923.682053 0.1227 BFGS: 154 22:34:19 -923.686347 0.1148 BFGS: 155 22:34:19 -923.692833 0.1116 BFGS: 156 22:34:19 -923.698578 0.1096 BFGS: 157 22:34:19 -923.702322 0.1070 BFGS: 158 22:34:19 -923.707957 0.1038 BFGS: 159 22:34:19 -923.712995 0.1001 BFGS: 160 22:34:19 -923.718902 0.0955 BFGS: 161 22:34:19 -923.723764 0.0895 BFGS: 162 22:34:19 -923.728569 0.0929 BFGS: 163 22:34:19 -923.734641 0.0975 BFGS: 164 22:34:19 -923.736740 0.0938 BFGS: 165 22:34:19 -923.737426 0.0826 BFGS: 166 22:34:19 -923.738917 0.0770 BFGS: 167 22:34:19 -923.740923 0.0707 BFGS: 168 22:34:19 -923.743293 0.0660 BFGS: 169 22:34:19 -923.745066 0.0744 BFGS: 170 22:34:19 -923.748030 0.0832 BFGS: 171 22:34:20 -923.753990 0.0783 BFGS: 172 22:34:20 -923.760925 0.0770 BFGS: 173 22:34:20 -923.764126 0.0838 BFGS: 174 22:34:20 -923.768374 0.0875 BFGS: 175 22:34:20 -923.771322 0.0886 BFGS: 176 22:34:20 -923.776158 0.0880 BFGS: 177 22:34:20 -923.779312 0.0855 BFGS: 178 22:34:20 -923.782614 0.0809 BFGS: 179 22:34:20 -923.786230 0.0747 BFGS: 180 22:34:20 -923.791988 0.0684 BFGS: 181 22:34:20 -923.794949 0.0785 BFGS: 182 22:34:20 -923.798601 0.0823 BFGS: 183 22:34:20 -923.803095 0.0893 BFGS: 184 22:34:20 -923.806953 0.0846 BFGS: 185 22:34:20 -923.809215 0.0821 BFGS: 186 22:34:20 -923.813205 0.0823 BFGS: 187 22:34:20 -923.817571 0.0735 BFGS: 188 22:34:20 -923.818407 0.0680 BFGS: 189 22:34:20 -923.818229 0.0618 BFGS: 190 22:34:20 -923.818479 0.0553 BFGS: 191 22:34:20 -923.817988 0.0487 BFGS: 192 22:34:20 -923.819030 0.0450 BFGS: 193 22:34:20 -923.819958 0.0416 BFGS: 194 22:34:20 -923.820904 0.0408 BFGS: 195 22:34:20 -923.823981 0.0377 BFGS: 196 22:34:20 -923.825213 0.0357 BFGS: 197 22:34:20 -923.826295 0.0343 BFGS: 198 22:34:20 -923.825762 0.0351 BFGS: 199 22:34:20 -923.824635 0.0358 BFGS: 200 22:34:20 -923.823863 0.0361 BFGS: 201 22:34:20 -923.824338 0.0344 BFGS: 202 22:34:20 -923.826181 0.0404 BFGS: 203 22:34:20 -923.828843 0.0551 BFGS: 204 22:34:20 -923.831600 0.0548 BFGS: 205 22:34:20 -923.835166 0.0479 BFGS: 206 22:34:20 -923.841956 0.0369 BFGS: 207 22:34:20 -923.842683 0.0315 BFGS: 208 22:34:20 -923.843251 0.0242 BFGS: 209 22:34:20 -923.842285 0.0210 BFGS: 210 22:34:20 -923.842279 0.0162 BFGS: 211 22:34:20 -923.843839 0.0158 BFGS: 212 22:34:20 -923.843276 0.0120 BFGS: 213 22:34:20 -923.843988 0.0093 BFGS: 214 22:34:20 -923.844086 0.0074 BFGS: 215 22:34:20 -923.844115 0.0057 BFGS: 216 22:34:20 -923.844150 0.0048 BFGS: 217 22:34:20 -923.843520 0.0038 BFGS: 218 22:34:20 -923.844174 0.0037 BFGS: 219 22:34:20 -923.843534 0.0030 BFGS: 220 22:34:20 -923.843523 0.0031 BFGS: 221 22:34:20 -923.844164 0.0030 BFGS: 222 22:34:20 -923.844184 0.0029 BFGS: 223 22:34:20 -923.844195 0.0028 BFGS: 224 22:34:20 -923.844201 0.0025 BFGS: 225 22:34:20 -923.844200 0.0024 BFGS: 226 22:34:20 -923.844206 0.0023 BFGS: 227 22:34:20 -923.844221 0.0036 BFGS: 228 22:34:20 -923.844211 0.0045 BFGS: 229 22:34:20 -923.843546 0.0040 BFGS: 230 22:34:20 -923.844201 0.0030 BFGS: 231 22:34:20 -923.843555 0.0021 BFGS: 232 22:34:20 -923.844218 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259 22:34:21 -923.844215 0.0000 BFGS: 260 22:34:21 -923.844220 0.0000 BFGS: 261 22:34:21 -923.843571 0.0006 BFGS: 262 22:34:21 -923.844217 0.0002 BFGS: 263 22:34:21 -923.843564 0.0006 BFGS: 264 22:34:21 -923.844208 0.0000 BFGS: 265 22:34:21 -923.844212 0.0000 BFGS: 266 22:34:21 -923.844213 0.0000 BFGS: 267 22:34:21 -923.844215 0.0000 BFGS: 268 22:34:21 -923.843559 0.0006 BFGS: 269 22:34:21 -923.844204 0.0000 BFGS: 270 22:34:21 -923.844221 0.0000 BFGS: 271 22:34:21 -923.844220 0.0000 BFGS: 272 22:34:21 -923.844208 0.0000 BFGS: 273 22:34:21 -923.843560 0.0006 BFGS: 274 22:34:21 -923.844212 0.0000 BFGS: 275 22:34:21 -923.844213 0.0000 BFGS: 276 22:34:21 -923.843557 0.0006 BFGS: 277 22:34:21 -923.844211 0.0000 BFGS: 278 22:34:21 -923.844212 0.0000 BFGS: 279 22:34:21 -923.844219 0.0000 BFGS: 280 22:34:21 -923.844220 0.0000 BFGS: 281 22:34:21 -923.844212 0.0000 BFGS: 282 22:34:21 -923.844218 0.0000 BFGS: 283 22:34:21 -923.844217 0.0000 BFGS: 284 22:34:21 -923.843563 0.0006 BFGS: 285 22:34:21 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22:36:20 -923.844220 0.0000 BFGS: 9948 22:36:20 -923.844220 0.0000 BFGS: 9949 22:36:20 -923.844221 0.0000 BFGS: 9950 22:36:20 -923.844218 0.0000 BFGS: 9951 22:36:20 -923.844221 0.0000 BFGS: 9952 22:36:20 -923.844219 0.0000 BFGS: 9953 22:36:20 -923.844221 0.0000 BFGS: 9954 22:36:20 -923.844217 0.0000 BFGS: 9955 22:36:20 -923.844222 0.0000 BFGS: 9956 22:36:20 -923.844215 0.0000 BFGS: 9957 22:36:20 -923.844222 0.0000 BFGS: 9958 22:36:20 -923.844220 0.0000 BFGS: 9959 22:36:20 -923.844219 0.0000 BFGS: 9960 22:36:20 -923.844219 0.0000 BFGS: 9961 22:36:20 -923.844220 0.0000 BFGS: 9962 22:36:20 -923.844217 0.0000 BFGS: 9963 22:36:20 -923.844222 0.0000 BFGS: 9964 22:36:20 -923.844221 0.0000 BFGS: 9965 22:36:20 -923.844219 0.0000 BFGS: 9966 22:36:20 -923.844217 0.0000 BFGS: 9967 22:36:20 -923.844222 0.0000 BFGS: 9968 22:36:20 -923.844220 0.0000 BFGS: 9969 22:36:20 -923.844216 0.0000 BFGS: 9970 22:36:20 -923.844222 0.0000 BFGS: 9971 22:36:20 -923.843573 0.0006 BFGS: 9972 22:36:20 -923.844219 0.0000 BFGS: 9973 22:36:20 -923.844217 0.0000 BFGS: 9974 22:36:21 -923.844223 0.0000 BFGS: 9975 22:36:21 -923.844215 0.0000 BFGS: 9976 22:36:21 -923.844224 0.0000 BFGS: 9977 22:36:21 -923.844218 0.0000 BFGS: 9978 22:36:21 -923.843575 0.0006 BFGS: 9979 22:36:21 -923.844218 0.0000 BFGS: 9980 22:36:21 -923.844218 0.0000 BFGS: 9981 22:36:21 -923.844220 0.0000 BFGS: 9982 22:36:21 -923.843569 0.0006 BFGS: 9983 22:36:21 -923.843575 0.0006 BFGS: 9984 22:36:21 -923.844215 0.0000 BFGS: 9985 22:36:21 -923.844222 0.0000 BFGS: 9986 22:36:21 -923.844216 0.0000 BFGS: 9987 22:36:21 -923.844221 0.0000 BFGS: 9988 22:36:21 -923.844218 0.0000 BFGS: 9989 22:36:21 -923.843571 0.0006 BFGS: 9990 22:36:21 -923.844222 0.0000 BFGS: 9991 22:36:21 -923.843574 0.0006 BFGS: 9992 22:36:21 -923.844217 0.0000 BFGS: 9993 22:36:21 -923.843572 0.0006 BFGS: 9994 22:36:21 -923.844219 0.0000 BFGS: 9995 22:36:21 -923.844217 0.0000 BFGS: 9996 22:36:21 -923.844223 0.0000 BFGS: 9997 22:36:21 -923.844216 0.0000 BFGS: 9998 22:36:21 -923.844223 0.0000 BFGS: 9999 22:36:21 -923.844216 0.0000 BFGS: 10000 22:36:21 -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