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 23:24:50 -931.752295 3.257792 BFGS: 1 23:24:51 -934.726630 1.246792 BFGS: 2 23:24:51 -935.339314 0.773699 BFGS: 3 23:24:52 -935.566519 0.250805 BFGS: 4 23:24:53 -935.576055 0.258644 BFGS: 5 23:24:53 -935.599902 0.267455 BFGS: 6 23:24:54 -935.620099 0.259192 BFGS: 7 23:24:55 -935.638318 0.231017 BFGS: 8 23:24:55 -935.653170 0.191693 BFGS: 9 23:24:56 -935.664673 0.146120 BFGS: 10 23:24:57 -935.674058 0.114563 BFGS: 11 23:24:58 -935.680381 0.102448 BFGS: 12 23:24:58 -935.685411 0.095957 BFGS: 13 23:24:59 -935.691443 0.096967 BFGS: 14 23:24:59 -935.698252 0.095524 BFGS: 15 23:24:59 -935.703589 0.095534 BFGS: 16 23:24:59 -935.707378 0.093043 BFGS: 17 23:25:00 -935.713877 0.100143 BFGS: 18 23:25:00 -935.722996 0.123462 BFGS: 19 23:25:00 -935.726767 0.083653 BFGS: 20 23:25:01 -935.728493 0.084823 BFGS: 21 23:25:02 -935.729390 0.086142 BFGS: 22 23:25:02 -935.732514 0.086486 BFGS: 23 23:25:03 -935.735764 0.096633 BFGS: 24 23:25:04 -935.740303 0.081453 BFGS: 25 23:25:05 -935.747188 0.077007 BFGS: 26 23:25:06 -935.753473 0.087651 BFGS: 27 23:25:06 -935.760031 0.086539 BFGS: 28 23:25:06 -935.766215 0.078389 BFGS: 29 23:25:07 -935.769413 0.064125 BFGS: 30 23:25:07 -935.770622 0.061179 BFGS: 31 23:25:08 -935.771720 0.058776 BFGS: 32 23:25:09 -935.771215 0.055614 BFGS: 33 23:25:10 -935.772747 0.051401 BFGS: 34 23:25:11 -935.772947 0.056084 BFGS: 35 23:25:11 -935.774307 0.061372 BFGS: 36 23:25:12 -935.773587 0.067418 BFGS: 37 23:25:13 -935.776150 0.050695 BFGS: 38 23:25:14 -935.776309 0.042353 BFGS: 39 23:25:15 -935.776400 0.047329 BFGS: 40 23:25:16 -935.775211 0.077664 BFGS: 41 23:25:17 -935.776842 0.118381 BFGS: 42 23:25:17 -935.780944 0.117884 BFGS: 43 23:25:18 -935.783100 0.074866 BFGS: 44 23:25:18 -935.783551 0.040926 BFGS: 45 23:25:19 -935.783936 0.040909 BFGS: 46 23:25:19 -935.784505 0.045680 BFGS: 47 23:25:20 -935.784548 0.044536 BFGS: 48 23:25:20 -935.786130 0.022784 BFGS: 49 23:25:21 -935.785751 0.018984 BFGS: 50 23:25:21 -935.785778 0.017993 BFGS: 51 23:25:21 -935.785855 0.017059 BFGS: 52 23:25:22 -935.785936 0.021858 BFGS: 53 23:25:23 -935.786110 0.027534 BFGS: 54 23:25:23 -935.787076 0.022699 BFGS: 55 23:25:23 -935.787278 0.022681 BFGS: 56 23:25:24 -935.787954 0.021024 BFGS: 57 23:25:24 -935.789373 0.020328 BFGS: 58 23:25:25 -935.789520 0.019959 BFGS: 59 23:25:26 -935.790454 0.011389 BFGS: 60 23:25:26 -935.788845 0.009572 BFGS: 61 23:25:27 -935.788872 0.007381 BFGS: 62 23:25:28 -935.788919 0.008212 BFGS: 63 23:25:28 -935.788944 0.009650 BFGS: 64 23:25:29 -935.788979 0.006608 BFGS: 65 23:25:29 -935.789256 0.006143 BFGS: 66 23:25:30 -935.788874 0.006097 BFGS: 67 23:25:30 -935.788908 0.007846 BFGS: 68 23:25:31 -935.788769 0.007856 BFGS: 69 23:25:31 -935.788960 0.004640 BFGS: 70 23:25:32 -935.789526 0.003775 BFGS: 71 23:25:32 -935.789534 0.002926 BFGS: 72 23:25:33 -935.789545 0.002256 BFGS: 73 23:25:33 -935.789532 0.001532 BFGS: 74 23:25:34 -935.789537 0.001397 BFGS: 75 23:25:34 -935.789394 0.001223 BFGS: 76 23:25:35 -935.789563 0.000891 BFGS: 77 23:25:35 -935.789407 0.000806 BFGS: 78 23:25:36 -935.789561 0.000783 BFGS: 79 23:25:36 -935.789572 0.000992 BFGS: 80 23:25:37 -935.789578 0.000797 BFGS: 81 23:25:37 -935.789571 0.000728 BFGS: 82 23:25:38 -935.789580 0.000540 BFGS: 83 23:25:38 -935.789577 0.000490 BFGS: 84 23:25:39 -935.789575 0.000490 BFGS: 85 23:25:40 -935.789573 0.000495 BFGS: 86 23:25:40 -935.789432 0.000503 BFGS: 87 23:25:40 -935.789583 0.000485 BFGS: 88 23:25:41 -935.789582 0.000484 BFGS: 89 23:25:42 -935.789574 0.000471 BFGS: 90 23:25:43 -935.789569 0.000481 BFGS: 91 23:25:43 -935.789568 0.000776 BFGS: 92 23:25:44 -935.789575 0.000802 BFGS: 93 23:25:45 -935.789583 0.000532 BFGS: 94 23:25:46 -935.789423 0.000435 BFGS: 95 23:25:47 -935.789586 0.000573 BFGS: 96 23:25:48 -935.789576 0.000395 BFGS: 97 23:25:48 -935.789589 0.000243 BFGS: 98 23:25:49 -935.789573 0.000286 BFGS: 99 23:25:49 -935.789576 0.000374 BFGS: 100 23:25:49 -935.789416 0.000487 BFGS: 101 23:25:50 -935.789577 0.000262 BFGS: 102 23:25:50 -935.789583 0.000211 BFGS: 103 23:25:51 -935.789427 0.000202 BFGS: 104 23:25:51 -935.789579 0.000158 BFGS: 105 23:25:51 -935.789580 0.000087 BFGS: 106 23:25:52 -935.789409 0.000147 BFGS: 107 23:25:53 -935.789415 0.000117 BFGS: 108 23:25:54 -935.789412 0.000088 BFGS: 109 23:25:55 -935.789582 0.000205 BFGS: 110 23:25:55 -935.789582 0.000196 BFGS: 111 23:25:56 -935.789572 0.000173 BFGS: 112 23:25:56 -935.789425 0.000068 BFGS: 113 23:25:56 -935.789584 0.000118 BFGS: 114 23:25:57 -935.789584 0.000090 BFGS: 115 23:25:57 -935.789577 0.000066 BFGS: 116 23:25:58 -935.789579 0.000014 BFGS: 117 23:25:58 -935.789580 0.000009 BFGS: 118 23:25:59 -935.789574 0.000002 BFGS: 119 23:26:00 -935.789422 0.000145 BFGS: 120 23:26:00 -935.789569 0.000018 BFGS: 121 23:26:01 -935.789576 0.000007 BFGS: 122 23:26:02 -935.789574 0.000002 BFGS: 123 23:26:03 -935.789569 0.000001 BFGS: 124 23:26:04 -935.789573 0.000001 BFGS: 125 23:26:05 -935.789573 0.000001 BFGS: 126 23:26:05 -935.789581 0.000001 BFGS: 127 23:26:06 -935.789416 0.000145 BFGS: 128 23:26:06 -935.789409 0.000149 BFGS: 129 23:26:06 -935.789579 0.000002 BFGS: 130 23:26:07 -935.789413 0.000144 BFGS: 131 23:26:07 -935.789582 0.000001 BFGS: 132 23:26:08 -935.789575 0.000001 BFGS: 133 23:26:10 -935.789418 0.000145 BFGS: 134 23:26:11 -935.789426 0.000145 BFGS: 135 23:26:12 -935.789420 0.000145 BFGS: 136 23:26:12 -935.789579 0.000004 BFGS: 137 23:26:13 -935.789580 0.000001 BFGS: 138 23:26:13 -935.789582 0.000002 BFGS: 139 23:26:14 -935.789581 0.000001 BFGS: 140 23:26:15 -935.789588 0.000001 BFGS: 141 23:26:16 -935.789579 0.000001 BFGS: 142 23:26:17 -935.789583 0.000001 BFGS: 143 23:26:17 -935.789583 0.000001 BFGS: 144 23:26:18 -935.789584 0.000001 BFGS: 145 23:26:19 -935.789580 0.000002 BFGS: 146 23:26:19 -935.789589 0.000001 BFGS: 147 23:26:20 -935.789584 0.000002 BFGS: 148 23:26:21 -935.789588 0.000001 BFGS: 149 23:26:21 -935.789586 0.000001 BFGS: 150 23:26:21 -935.789587 0.000001 BFGS: 151 23:26:22 -935.789583 0.000001 BFGS: 152 23:26:22 -935.789587 0.000001 BFGS: 153 23:26:23 -935.789589 0.000001 BFGS: 154 23:26:23 -935.789587 0.000001 BFGS: 155 23:26:23 -935.789584 0.000001 BFGS: 156 23:26:24 -935.789429 0.000145 BFGS: 157 23:26:24 -935.789574 0.000006 BFGS: 158 23:26:24 -935.789585 0.000002 BFGS: 159 23:26:25 -935.789583 0.000001 BFGS: 160 23:26:25 -935.789585 0.000001 BFGS: 161 23:26:26 -935.789583 0.000002 BFGS: 162 23:26:26 -935.789584 0.000001 BFGS: 163 23:26:27 -935.789583 0.000001 BFGS: 164 23:26:27 -935.789430 0.000145 BFGS: 165 23:26:27 -935.789574 0.000003 BFGS: 166 23:26:28 -935.789583 0.000001 BFGS: 167 23:26:28 -935.789580 0.000001 BFGS: 168 23:26:29 -935.789583 0.000001 BFGS: 169 23:26:29 -935.789586 0.000001 BFGS: 170 23:26:29 -935.789581 0.000001 BFGS: 171 23:26:30 -935.789583 0.000001 BFGS: 172 23:26:31 -935.789423 0.000145 BFGS: 173 23:26:32 -935.789581 0.000001 BFGS: 174 23:26:33 -935.789581 0.000001 BFGS: 175 23:26:34 -935.789578 0.000002 BFGS: 176 23:26:35 -935.789575 0.000001 BFGS: 177 23:26:36 -935.789576 0.000001 BFGS: 178 23:26:36 -935.789414 0.000145 BFGS: 179 23:26:37 -935.789578 0.000001 BFGS: 180 23:26:38 -935.789575 0.000001 BFGS: 181 23:26:38 -935.789575 0.000001 BFGS: 182 23:26:39 -935.789575 0.000001 BFGS: 183 23:26:40 -935.789577 0.000001 BFGS: 184 23:26:40 -935.789576 0.000001 BFGS: 185 23:26:41 -935.789576 0.000001 BFGS: 186 23:26:41 -935.789578 0.000001 BFGS: 187 23:26:41 -935.789574 0.000001 BFGS: 188 23:26:41 -935.789576 0.000001 BFGS: 189 23:26:42 -935.789572 0.000001 BFGS: 190 23:26:43 -935.789420 0.000145 BFGS: 191 23:26:43 -935.789577 0.000001 BFGS: 192 23:26:44 -935.789576 0.000001 BFGS: 193 23:26:46 -935.789577 0.000001 BFGS: 194 23:26:46 -935.789578 0.000001 BFGS: 195 23:26:47 -935.789572 0.000001 BFGS: 196 23:26:48 -935.789419 0.000145 BFGS: 197 23:26:48 -935.789418 0.000145 BFGS: 198 23:26:49 -935.789579 0.000001 BFGS: 199 23:26:50 -935.789573 0.000001 BFGS: 200 23:26:50 -935.789578 0.000001 BFGS: 201 23:26:51 -935.789571 0.000001 BFGS: 202 23:26:51 -935.789578 0.000001 BFGS: 203 23:26:51 -935.789580 0.000001 BFGS: 204 23:26:52 -935.789574 0.000001 BFGS: 205 23:26:53 -935.789577 0.000001 BFGS: 206 23:26:54 -935.789575 0.000000 BFGS: 207 23:26:54 -935.789579 0.000001 BFGS: 208 23:26:55 -935.789576 0.000001 BFGS: 209 23:26:56 -935.789582 0.000001 BFGS: 210 23:26:56 -935.789579 0.000001 BFGS: 211 23:26:57 -935.789581 0.000001 BFGS: 212 23:26:57 -935.789583 0.000001 BFGS: 213 23:26:58 -935.789578 0.000001 BFGS: 214 23:26:58 -935.789583 0.000001 BFGS: 215 23:26:59 -935.789420 0.000145 BFGS: 216 23:26:59 -935.789581 0.000001 BFGS: 217 23:26:59 -935.789583 0.000001 BFGS: 218 23:27:00 -935.789581 0.000001 BFGS: 219 23:27:00 -935.789579 0.000001 BFGS: 220 23:27:01 -935.789580 0.000001 BFGS: 221 23:27:01 -935.789580 0.000001 BFGS: 222 23:27:01 -935.789582 0.000001 BFGS: 223 23:27:02 -935.789579 0.000001 BFGS: 224 23:27:02 -935.789583 0.000001 BFGS: 225 23:27:03 -935.789580 0.000001 BFGS: 226 23:27:03 -935.789580 0.000001 BFGS: 227 23:27:04 -935.789579 0.000001 BFGS: 228 23:27:04 -935.789583 0.000001 BFGS: 229 23:27:04 -935.789580 0.000001 BFGS: 230 23:27:05 -935.789579 0.000001 BFGS: 231 23:27:05 -935.789582 0.000001 BFGS: 232 23:27:06 -935.789578 0.000001 BFGS: 233 23:27:06 -935.789422 0.000144 BFGS: 234 23:27:07 -935.789583 0.000001 BFGS: 235 23:27:07 -935.789578 0.000001 BFGS: 236 23:27:07 -935.789422 0.000144 BFGS: 237 23:27:08 -935.789581 0.000001 BFGS: 238 23:27:08 -935.789582 0.000001 BFGS: 239 23:27:09 -935.789579 0.000001 BFGS: 240 23:27:09 -935.789582 0.000001 BFGS: 241 23:27:09 -935.789580 0.000001 BFGS: 242 23:27:10 -935.789583 0.000001 BFGS: 243 23:27:10 -935.789578 0.000001 BFGS: 244 23:27:11 -935.789583 0.000001 BFGS: 245 23:27:11 -935.789578 0.000001 BFGS: 246 23:27:11 -935.789425 0.000144 BFGS: 247 23:27:12 -935.789580 0.000001 BFGS: 248 23:27:12 -935.789420 0.000145 BFGS: 249 23:27:13 -935.789582 0.000001 BFGS: 250 23:27:13 -935.789579 0.000001 BFGS: 251 23:27:14 -935.789423 0.000144 BFGS: 252 23:27:14 -935.789578 0.000001 BFGS: 253 23:27:14 -935.789582 0.000001 BFGS: 254 23:27:15 -935.789582 0.000001 BFGS: 255 23:27:15 -935.789582 0.000001 BFGS: 256 23:27:16 -935.789581 0.000001 BFGS: 257 23:27:16 -935.789580 0.000001 BFGS: 258 23:27:16 -935.789581 0.000001 BFGS: 259 23:27:17 -935.789581 0.000001 BFGS: 260 23:27:17 -935.789423 0.000144 BFGS: 261 23:27:17 -935.789579 0.000001 BFGS: 262 23:27:18 -935.789580 0.000001 BFGS: 263 23:27:18 -935.789422 0.000144 BFGS: 264 23:27:19 -935.789424 0.000144 BFGS: 265 23:27:19 -935.789581 0.000002 BFGS: 266 23:27:19 -935.789581 0.000001 BFGS: 267 23:27:20 -935.789577 0.000001 BFGS: 268 23:27:20 -935.789582 0.000001 BFGS: 269 23:27:21 -935.789419 0.000144 BFGS: 270 23:27:21 -935.789581 0.000001 BFGS: 271 23:27:22 -935.789582 0.000001 BFGS: 272 23:27:22 -935.789423 0.000144 BFGS: 273 23:27:23 -935.789580 0.000001 BFGS: 274 23:27:23 -935.789580 0.000001 BFGS: 275 23:27:24 -935.789580 0.000001 BFGS: 276 23:27:24 -935.789581 0.000001 BFGS: 277 23:27:24 -935.789420 0.000144 BFGS: 278 23:27:25 -935.789581 0.000001 BFGS: 279 23:27:25 -935.789579 0.000001 BFGS: 280 23:27:26 -935.789581 0.000001 BFGS: 281 23:27:26 -935.789581 0.000001 BFGS: 282 23:27:26 -935.789421 0.000144 BFGS: 283 23:27:27 -935.789580 0.000001 BFGS: 284 23:27:27 -935.789580 0.000001 BFGS: 285 23:27:28 -935.789581 0.000001 BFGS: 286 23:27:28 -935.789581 0.000001 BFGS: 287 23:27:29 -935.789580 0.000001 BFGS: 288 23:27:29 -935.789581 0.000001 BFGS: 289 23:27:29 -935.789577 0.000001 BFGS: 290 23:27:30 -935.789580 0.000001 BFGS: 291 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9946 00:51:38 -935.789569 0.000006 BFGS: 9947 00:51:39 -935.789569 0.000005 BFGS: 9948 00:51:40 -935.789571 0.000006 BFGS: 9949 00:51:41 -935.789570 0.000006 BFGS: 9950 00:51:41 -935.789572 0.000006 BFGS: 9951 00:51:41 -935.789567 0.000005 BFGS: 9952 00:51:42 -935.789571 0.000006 BFGS: 9953 00:51:42 -935.789568 0.000006 BFGS: 9954 00:51:42 -935.789572 0.000006 BFGS: 9955 00:51:43 -935.789569 0.000006 BFGS: 9956 00:51:43 -935.789572 0.000006 BFGS: 9957 00:51:44 -935.789409 0.000140 BFGS: 9958 00:51:44 -935.789568 0.000006 BFGS: 9959 00:51:45 -935.789569 0.000005 BFGS: 9960 00:51:46 -935.789411 0.000140 BFGS: 9961 00:51:47 -935.789568 0.000005 BFGS: 9962 00:51:47 -935.789411 0.000140 BFGS: 9963 00:51:48 -935.789566 0.000005 BFGS: 9964 00:51:49 -935.789412 0.000140 BFGS: 9965 00:51:49 -935.789409 0.000140 BFGS: 9966 00:51:50 -935.789568 0.000006 BFGS: 9967 00:51:51 -935.789410 0.000140 BFGS: 9968 00:51:51 -935.789567 0.000005 BFGS: 9969 00:51:51 -935.789412 0.000140 BFGS: 9970 00:51:52 -935.789568 0.000005 BFGS: 9971 00:51:52 -935.789569 0.000006 BFGS: 9972 00:51:53 -935.789570 0.000006 BFGS: 9973 00:51:53 -935.789569 0.000006 BFGS: 9974 00:51:53 -935.789569 0.000006 BFGS: 9975 00:51:54 -935.789569 0.000006 BFGS: 9976 00:51:54 -935.789569 0.000006 BFGS: 9977 00:51:54 -935.789570 0.000006 BFGS: 9978 00:51:55 -935.789570 0.000006 BFGS: 9979 00:51:55 -935.789570 0.000006 BFGS: 9980 00:51:56 -935.789568 0.000006 BFGS: 9981 00:51:56 -935.789569 0.000006 BFGS: 9982 00:51:57 -935.789571 0.000006 BFGS: 9983 00:51:58 -935.789569 0.000006 BFGS: 9984 00:51:59 -935.789570 0.000006 BFGS: 9985 00:51:59 -935.789409 0.000140 BFGS: 9986 00:52:00 -935.789409 0.000140 BFGS: 9987 00:52:00 -935.789567 0.000006 BFGS: 9988 00:52:01 -935.789410 0.000140 BFGS: 9989 00:52:02 -935.789567 0.000005 BFGS: 9990 00:52:03 -935.789569 0.000006 BFGS: 9991 00:52:04 -935.789568 0.000006 BFGS: 9992 00:52:04 -935.789570 0.000006 BFGS: 9993 00:52:05 -935.789569 0.000005 BFGS: 9994 00:52:05 -935.789570 0.000006 BFGS: 9995 00:52:06 -935.789571 0.000006 BFGS: 9996 00:52:06 -935.789568 0.000006 BFGS: 9997 00:52:07 -935.789572 0.000006 BFGS: 9998 00:52:07 -935.789568 0.000006 BFGS: 9999 00:52:07 -935.789413 0.000140 BFGS: 10000 00:52:08 -935.789407 0.000140 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0001399691027824667 eV/Angstrom Maximum stress component: 2.0540374735839903e-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 = [[5.55945018e-01 3.59291278e-01 3.21929435e-01] [4.44054982e-01 8.59291278e-01 1.78070565e-01] [4.44054982e-01 6.40708722e-01 6.78070565e-01] [5.55945018e-01 1.40708722e-01 8.21929435e-01] [5.26245298e-01 3.74014914e-01 9.55717182e-01] [4.73754702e-01 8.74014914e-01 5.44282818e-01] [4.73754702e-01 6.25985086e-01 4.42828176e-02] [5.26245298e-01 1.25985086e-01 4.55717182e-01] [2.58304320e-01 4.65731499e-01 4.77884824e-01] [7.41695680e-01 9.65731499e-01 2.21151758e-02] [7.41695680e-01 5.34268501e-01 5.22115176e-01] [2.58304320e-01 3.42685008e-02 9.77884824e-01] [2.41695680e-01 4.65731497e-01 2.21151815e-02] [7.58304320e-01 9.65731497e-01 4.77884819e-01] [7.58304320e-01 5.34268503e-01 9.77884819e-01] [2.41695680e-01 3.42685025e-02 5.22115181e-01] [9.73754705e-01 3.74014912e-01 5.44282823e-01] [2.62452948e-02 8.74014912e-01 9.55717177e-01] [2.62452948e-02 6.25985088e-01 4.55717177e-01] [9.73754705e-01 1.25985088e-01 4.42828230e-02] [9.44054984e-01 3.59291279e-01 1.78070570e-01] [5.59450164e-02 8.59291279e-01 3.21929430e-01] [5.59450164e-02 6.40708721e-01 8.21929430e-01] [9.44054984e-01 1.40708721e-01 6.78070570e-01] [2.50000004e-01 2.49999999e-01 1.50016133e-09] [7.49999996e-01 7.49999999e-01 4.99999998e-01] [7.49999996e-01 7.50000001e-01 9.99999998e-01] [2.50000004e-01 2.50000001e-01 5.00000002e-01] [7.50000001e-01 3.70684669e-01 7.50000002e-01] [2.49999999e-01 8.70684669e-01 7.49999998e-01] [2.49999999e-01 6.29315331e-01 2.49999998e-01] [7.50000001e-01 1.29315331e-01 2.50000002e-01] [3.83766278e-01 3.57993445e-01 6.89320065e-02] [6.16233722e-01 8.57993445e-01 4.31067994e-01] [6.16233722e-01 6.42006555e-01 9.31067994e-01] [3.83766278e-01 1.42006555e-01 5.68932006e-01] [1.16233725e-01 3.57993446e-01 4.31067999e-01] [8.83766275e-01 8.57993446e-01 6.89320012e-02] [8.83766275e-01 6.42006554e-01 5.68932001e-01] [1.16233725e-01 1.42006554e-01 9.31067999e-01] [7.47518369e-01 4.04931685e-01 9.59868606e-01] [2.52481631e-01 9.04931685e-01 5.40131394e-01] [2.52481631e-01 5.95068315e-01 4.01313944e-02] [7.47518369e-01 9.50683148e-02 4.59868606e-01] [7.52481633e-01 4.04931684e-01 5.40131399e-01] [2.47518367e-01 9.04931684e-01 9.59868601e-01] [2.47518367e-01 5.95068316e-01 4.59868601e-01] [7.52481633e-01 9.50683163e-02 4.01313986e-02]] cellpar = Cell([[7.120586004631177, -1.5626783671036101e-18, -0.07469320743302021], [-2.724875350228483e-18, 12.492031979699814, 1.7513238022646e-18], [-3.6290354020883036, 1.6597160243851216e-18, 6.299511823429913]]) forces = [[ 7.63027657e-06 -4.75930686e-05 -6.43747960e-06] [-7.63027657e-06 -4.75930686e-05 6.43747960e-06] [-7.63027657e-06 4.75930686e-05 6.43747960e-06] [ 7.63027657e-06 4.75930686e-05 -6.43747960e-06] [-6.59261986e-07 -6.75142238e-05 -1.94468318e-06] [ 6.59261986e-07 -6.75142238e-05 1.94468318e-06] [ 6.59261986e-07 6.75142238e-05 1.94468318e-06] [-6.59261986e-07 6.75142238e-05 -1.94468318e-06] [ 7.78045702e-06 -1.52353609e-05 3.15164102e-06] [-7.78045702e-06 -1.52353609e-05 -3.15164102e-06] [-7.78045702e-06 1.52353609e-05 -3.15164102e-06] [ 7.78045702e-06 1.52353609e-05 3.15164102e-06] [-7.64322533e-06 -1.52005944e-05 -3.23393307e-06] [ 7.64322533e-06 -1.52005944e-05 3.23393307e-06] [ 7.64322533e-06 1.52005944e-05 3.23393307e-06] [-7.64322533e-06 1.52005944e-05 -3.23393307e-06] [ 7.31158181e-07 -6.74224513e-05 2.01706639e-06] [-7.31158181e-07 -6.74224513e-05 -2.01706639e-06] [-7.31158181e-07 6.74224513e-05 -2.01706639e-06] [ 7.31158181e-07 6.74224513e-05 2.01706639e-06] [-7.87855736e-06 -4.75654884e-05 6.21363656e-06] [ 7.87855736e-06 -4.75654884e-05 -6.21363656e-06] [ 7.87855736e-06 4.75654884e-05 -6.21363656e-06] [-7.87855736e-06 4.75654884e-05 6.21363656e-06] [-1.08723936e-09 6.74919800e-08 -3.64239083e-09] [ 1.08723936e-09 6.74919800e-08 3.64239083e-09] [ 1.08723936e-09 -6.74919800e-08 3.64239083e-09] [-1.08723936e-09 -6.74919800e-08 -3.64239083e-09] [ 1.18844955e-09 -5.39680871e-05 -1.35451708e-07] [-1.18844955e-09 -5.39680871e-05 1.35451708e-07] [-1.18844955e-09 5.39680871e-05 1.35451708e-07] [ 1.18844955e-09 5.39680871e-05 -1.35451708e-07] [-1.19137293e-06 1.39969103e-04 -5.41808445e-07] [ 1.19137293e-06 1.39969103e-04 5.41808445e-07] [ 1.19137293e-06 -1.39969103e-04 5.41808445e-07] [-1.19137293e-06 -1.39969103e-04 -5.41808445e-07] [ 1.26245238e-06 1.39941836e-04 5.18813173e-07] [-1.26245238e-06 1.39941836e-04 -5.18813173e-07] [-1.26245238e-06 -1.39941836e-04 -5.18813173e-07] [ 1.26245238e-06 -1.39941836e-04 5.18813173e-07] [ 6.12252152e-06 1.03932658e-04 -4.17228822e-09] [-6.12252152e-06 1.03932658e-04 4.17228822e-09] [-6.12252152e-06 -1.03932658e-04 4.17228822e-09] [ 6.12252152e-06 -1.03932658e-04 -4.17228822e-09] [-6.13742735e-06 1.03966842e-04 -7.74013482e-08] [ 6.13742735e-06 1.03966842e-04 7.74013482e-08] [ 6.13742735e-06 -1.03966842e-04 7.74013482e-08] [-6.13742735e-06 -1.03966842e-04 -7.74013482e-08]] stress = [-5.06905043e-07 1.60133885e-06 -1.58275526e-06 2.23040907e-25 2.05403747e-06 -1.16047594e-24] energy per atom = -19.495612648319973 =============================================== ==== 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 00:52:18 -913.902185 2.956929 BFGS: 1 00:52:18 -915.870009 1.552505 BFGS: 2 00:52:19 -916.460458 0.837838 BFGS: 3 00:52:19 -916.667067 0.529204 BFGS: 4 00:52:19 -916.715676 0.523700 BFGS: 5 00:52:20 -916.766875 0.510665 BFGS: 6 00:52:20 -916.866378 0.485713 BFGS: 7 00:52:20 -916.955454 0.648576 BFGS: 8 00:52:21 -917.047259 0.806824 BFGS: 9 00:52:21 -917.140884 0.952248 BFGS: 10 00:52:22 -917.238973 1.095508 BFGS: 11 00:52:22 -917.341542 1.246573 BFGS: 12 00:52:23 -917.479391 1.356467 BFGS: 13 00:52:23 -917.679733 1.468093 BFGS: 14 00:52:23 -917.966598 1.577663 BFGS: 15 00:52:24 -918.350938 1.695747 BFGS: 16 00:52:24 -918.850826 1.809481 BFGS: 17 00:52:24 -919.417947 1.876287 BFGS: 18 00:52:25 -920.003047 1.834129 BFGS: 19 00:52:25 -920.543193 1.605277 BFGS: 20 00:52:26 -920.947350 1.117226 BFGS: 21 00:52:26 -921.124989 0.858228 BFGS: 22 00:52:27 -921.205463 0.542437 BFGS: 23 00:52:28 -921.317981 0.407014 BFGS: 24 00:52:28 -921.379401 0.540549 BFGS: 25 00:52:29 -921.454407 0.459636 BFGS: 26 00:52:30 -921.526573 0.536434 BFGS: 27 00:52:31 -921.603544 0.570184 BFGS: 28 00:52:31 -921.672515 0.439233 BFGS: 29 00:52:32 -921.722076 0.298505 BFGS: 30 00:52:33 -921.757334 0.284959 BFGS: 31 00:52:33 -921.791936 0.304517 BFGS: 32 00:52:34 -921.820497 0.249342 BFGS: 33 00:52:35 -921.839333 0.192596 BFGS: 34 00:52:35 -921.855433 0.166797 BFGS: 35 00:52:36 -921.872013 0.279768 BFGS: 36 00:52:37 -921.898386 0.345470 BFGS: 37 00:52:37 -921.935363 0.308462 BFGS: 38 00:52:38 -921.972880 0.347699 BFGS: 39 00:52:39 -922.016936 0.337615 BFGS: 40 00:52:39 -922.056408 0.277396 BFGS: 41 00:52:40 -922.097037 0.251734 BFGS: 42 00:52:41 -922.129632 0.226866 BFGS: 43 00:52:41 -922.150045 0.226593 BFGS: 44 00:52:42 -922.170848 0.260596 BFGS: 45 00:52:42 -922.192415 0.217981 BFGS: 46 00:52:43 -922.216610 0.297280 BFGS: 47 00:52:43 -922.243609 0.291510 BFGS: 48 00:52:44 -922.268328 0.301628 BFGS: 49 00:52:44 -922.298055 0.292580 BFGS: 50 00:52:45 -922.324109 0.275696 BFGS: 51 00:52:45 -922.351527 0.258154 BFGS: 52 00:52:46 -922.377365 0.249542 BFGS: 53 00:52:46 -922.406271 0.248225 BFGS: 54 00:52:47 -922.431285 0.246368 BFGS: 55 00:52:47 -922.455050 0.250875 BFGS: 56 00:52:48 -922.478012 0.253158 BFGS: 57 00:52:48 -922.502867 0.248986 BFGS: 58 00:52:49 -922.523600 0.239417 BFGS: 59 00:52:49 -922.545592 0.231463 BFGS: 60 00:52:50 -922.566440 0.227882 BFGS: 61 00:52:50 -922.585057 0.223767 BFGS: 62 00:52:50 -922.605742 0.224985 BFGS: 63 00:52:51 -922.621724 0.226885 BFGS: 64 00:52:52 -922.640103 0.227816 BFGS: 65 00:52:52 -922.656476 0.227799 BFGS: 66 00:52:53 -922.672974 0.226094 BFGS: 67 00:52:54 -922.690036 0.224029 BFGS: 68 00:52:54 -922.705240 0.220160 BFGS: 69 00:52:55 -922.723659 0.216004 BFGS: 70 00:52:56 -922.737248 0.209801 BFGS: 71 00:52:56 -922.753515 0.203812 BFGS: 72 00:52:57 -922.769741 0.195766 BFGS: 73 00:52:57 -922.785510 0.188814 BFGS: 74 00:52:58 -922.802326 0.180005 BFGS: 75 00:52:58 -922.818058 0.183282 BFGS: 76 00:52:59 -922.835034 0.182517 BFGS: 77 00:52:59 -922.852699 0.190936 BFGS: 78 00:52:59 -922.871569 0.198887 BFGS: 79 00:53:00 -922.887806 0.204532 BFGS: 80 00:53:00 -922.904269 0.209783 BFGS: 81 00:53:01 -922.921347 0.213252 BFGS: 82 00:53:01 -922.939701 0.215784 BFGS: 83 00:53:01 -922.956879 0.216904 BFGS: 84 00:53:02 -922.974162 0.217254 BFGS: 85 00:53:02 -922.993307 0.215803 BFGS: 86 00:53:02 -923.008562 0.214013 BFGS: 87 00:53:03 -923.027883 0.210554 BFGS: 88 00:53:03 -923.046605 0.212799 BFGS: 89 00:53:04 -923.066981 0.217592 BFGS: 90 00:53:04 -923.085521 0.221480 BFGS: 91 00:53:04 -923.104994 0.224702 BFGS: 92 00:53:05 -923.122488 0.226957 BFGS: 93 00:53:05 -923.141391 0.227661 BFGS: 94 00:53:06 -923.161562 0.227461 BFGS: 95 00:53:06 -923.177688 0.225844 BFGS: 96 00:53:06 -923.195352 0.222936 BFGS: 97 00:53:07 -923.212564 0.217647 BFGS: 98 00:53:07 -923.229083 0.211699 BFGS: 99 00:53:07 -923.243785 0.202465 BFGS: 100 00:53:08 -923.256389 0.191979 BFGS: 101 00:53:08 -923.271735 0.176237 BFGS: 102 00:53:08 -923.286502 0.159067 BFGS: 103 00:53:09 -923.299687 0.143502 BFGS: 104 00:53:09 -923.311761 0.146795 BFGS: 105 00:53:10 -923.319857 0.160231 BFGS: 106 00:53:11 -923.324811 0.157973 BFGS: 107 00:53:12 -923.332597 0.181349 BFGS: 108 00:53:12 -923.337917 0.178575 BFGS: 109 00:53:13 -923.346232 0.182344 BFGS: 110 00:53:13 -923.354444 0.178030 BFGS: 111 00:53:14 -923.367328 0.174264 BFGS: 112 00:53:14 -923.377407 0.170691 BFGS: 113 00:53:15 -923.387493 0.168218 BFGS: 114 00:53:15 -923.394919 0.165326 BFGS: 115 00:53:16 -923.404698 0.162677 BFGS: 116 00:53:17 -923.412903 0.159818 BFGS: 117 00:53:18 -923.423701 0.157379 BFGS: 118 00:53:19 -923.430732 0.154440 BFGS: 119 00:53:19 -923.439052 0.151792 BFGS: 120 00:53:19 -923.445437 0.148752 BFGS: 121 00:53:20 -923.452534 0.145958 BFGS: 122 00:53:21 -923.462254 0.143293 BFGS: 123 00:53:22 -923.471080 0.140746 BFGS: 124 00:53:22 -923.479196 0.140117 BFGS: 125 00:53:23 -923.486652 0.145895 BFGS: 126 00:53:24 -923.492885 0.151500 BFGS: 127 00:53:24 -923.499811 0.156885 BFGS: 128 00:53:25 -923.508535 0.161900 BFGS: 129 00:53:25 -923.516812 0.166638 BFGS: 130 00:53:25 -923.523704 0.171036 BFGS: 131 00:53:25 -923.533901 0.174931 BFGS: 132 00:53:26 -923.540648 0.178388 BFGS: 133 00:53:26 -923.545131 0.181356 BFGS: 134 00:53:27 -923.552384 0.183752 BFGS: 135 00:53:27 -923.560348 0.185550 BFGS: 136 00:53:28 -923.567526 0.186749 BFGS: 137 00:53:28 -923.574611 0.187326 BFGS: 138 00:53:28 -923.580483 0.187300 BFGS: 139 00:53:28 -923.587361 0.186602 BFGS: 140 00:53:28 -923.595177 0.185312 BFGS: 141 00:53:28 -923.602378 0.183524 BFGS: 142 00:53:28 -923.608376 0.181224 BFGS: 143 00:53:28 -923.614670 0.178388 BFGS: 144 00:53:29 -923.624068 0.174846 BFGS: 145 00:53:29 -923.632121 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0.000001 BFGS: 9829 02:06:40 -923.843560 0.000584 BFGS: 9830 02:06:41 -923.844220 0.000001 BFGS: 9831 02:06:41 -923.844200 0.000001 BFGS: 9832 02:06:41 -923.844214 0.000001 BFGS: 9833 02:06:41 -923.844205 0.000001 BFGS: 9834 02:06:41 -923.844212 0.000001 BFGS: 9835 02:06:41 -923.844214 0.000001 BFGS: 9836 02:06:41 -923.843557 0.000584 BFGS: 9837 02:06:41 -923.844217 0.000001 BFGS: 9838 02:06:42 -923.844206 0.000001 BFGS: 9839 02:06:42 -923.843561 0.000585 BFGS: 9840 02:06:42 -923.844206 0.000001 BFGS: 9841 02:06:42 -923.844216 0.000001 BFGS: 9842 02:06:42 -923.844205 0.000001 BFGS: 9843 02:06:42 -923.844218 0.000001 BFGS: 9844 02:06:42 -923.844202 0.000001 BFGS: 9845 02:06:42 -923.844212 0.000001 BFGS: 9846 02:06:43 -923.843558 0.000584 BFGS: 9847 02:06:43 -923.844215 0.000001 BFGS: 9848 02:06:43 -923.844203 0.000001 BFGS: 9849 02:06:43 -923.844212 0.000001 BFGS: 9850 02:06:43 -923.844208 0.000001 BFGS: 9851 02:06:43 -923.844214 0.000001 BFGS: 9852 02:06:43 -923.843557 0.000584 BFGS: 9853 02:06:44 -923.844216 0.000001 BFGS: 9854 02:06:44 -923.844210 0.000001 BFGS: 9855 02:06:44 -923.844211 0.000001 BFGS: 9856 02:06:44 -923.844208 0.000001 BFGS: 9857 02:06:44 -923.844208 0.000001 BFGS: 9858 02:06:44 -923.844211 0.000001 BFGS: 9859 02:06:44 -923.843554 0.000585 BFGS: 9860 02:06:44 -923.844220 0.000001 BFGS: 9861 02:06:45 -923.844209 0.000001 BFGS: 9862 02:06:45 -923.843563 0.000584 BFGS: 9863 02:06:45 -923.844209 0.000001 BFGS: 9864 02:06:45 -923.844207 0.000001 BFGS: 9865 02:06:45 -923.844207 0.000001 BFGS: 9866 02:06:45 -923.844210 0.000001 BFGS: 9867 02:06:45 -923.844213 0.000001 BFGS: 9868 02:06:45 -923.843557 0.000585 BFGS: 9869 02:06:46 -923.844214 0.000001 BFGS: 9870 02:06:46 -923.844209 0.000001 BFGS: 9871 02:06:46 -923.844211 0.000001 BFGS: 9872 02:06:46 -923.844206 0.000001 BFGS: 9873 02:06:46 -923.844213 0.000001 BFGS: 9874 02:06:46 -923.844208 0.000001 BFGS: 9875 02:06:46 -923.844208 0.000001 BFGS: 9876 02:06:47 -923.844214 0.000001 BFGS: 9877 02:06:47 -923.844205 0.000001 BFGS: 9878 02:06:47 -923.844211 0.000001 BFGS: 9879 02:06:47 -923.844210 0.000001 BFGS: 9880 02:06:47 -923.844209 0.000000 BFGS: 9881 02:06:47 -923.844206 0.000001 BFGS: 9882 02:06:47 -923.843569 0.000585 BFGS: 9883 02:06:48 -923.844206 0.000001 BFGS: 9884 02:06:48 -923.844210 0.000001 BFGS: 9885 02:06:48 -923.844207 0.000001 BFGS: 9886 02:06:48 -923.844217 0.000001 BFGS: 9887 02:06:48 -923.844207 0.000001 BFGS: 9888 02:06:48 -923.844205 0.000000 BFGS: 9889 02:06:48 -923.843562 0.000585 BFGS: 9890 02:06:49 -923.844214 0.000001 BFGS: 9891 02:06:49 -923.844205 0.000001 BFGS: 9892 02:06:49 -923.844210 0.000001 BFGS: 9893 02:06:49 -923.843562 0.000584 BFGS: 9894 02:06:49 -923.844218 0.000001 BFGS: 9895 02:06:49 -923.843558 0.000584 BFGS: 9896 02:06:49 -923.844215 0.000001 BFGS: 9897 02:06:49 -923.844204 0.000001 BFGS: 9898 02:06:50 -923.844210 0.000001 BFGS: 9899 02:06:50 -923.844206 0.000001 BFGS: 9900 02:06:50 -923.844213 0.000001 BFGS: 9901 02:06:50 -923.844204 0.000001 BFGS: 9902 02:06:50 -923.844213 0.000001 BFGS: 9903 02:06:50 -923.844212 0.000001 BFGS: 9904 02:06:50 -923.844212 0.000001 BFGS: 9905 02:06:50 -923.844207 0.000001 BFGS: 9906 02:06:51 -923.844210 0.000001 BFGS: 9907 02:06:51 -923.844206 0.000001 BFGS: 9908 02:06:51 -923.843564 0.000585 BFGS: 9909 02:06:51 -923.844209 0.000001 BFGS: 9910 02:06:51 -923.844214 0.000001 BFGS: 9911 02:06:51 -923.844204 0.000001 BFGS: 9912 02:06:51 -923.843567 0.000584 BFGS: 9913 02:06:51 -923.844211 0.000001 BFGS: 9914 02:06:52 -923.844210 0.000001 BFGS: 9915 02:06:52 -923.844205 0.000001 BFGS: 9916 02:06:52 -923.844212 0.000000 BFGS: 9917 02:06:52 -923.843559 0.000585 BFGS: 9918 02:06:52 -923.844214 0.000001 BFGS: 9919 02:06:52 -923.844209 0.000001 BFGS: 9920 02:06:52 -923.843568 0.000584 BFGS: 9921 02:06:52 -923.844208 0.000001 BFGS: 9922 02:06:53 -923.844208 0.000001 BFGS: 9923 02:06:53 -923.844206 0.000001 BFGS: 9924 02:06:53 -923.844208 0.000001 BFGS: 9925 02:06:53 -923.844210 0.000001 BFGS: 9926 02:06:53 -923.844209 0.000001 BFGS: 9927 02:06:53 -923.844204 0.000001 BFGS: 9928 02:06:53 -923.844215 0.000001 BFGS: 9929 02:06:54 -923.843565 0.000585 BFGS: 9930 02:06:54 -923.844210 0.000001 BFGS: 9931 02:06:54 -923.844204 0.000000 BFGS: 9932 02:06:54 -923.844216 0.000001 BFGS: 9933 02:06:54 -923.844208 0.000001 BFGS: 9934 02:06:54 -923.844207 0.000001 BFGS: 9935 02:06:54 -923.844215 0.000001 BFGS: 9936 02:06:54 -923.844205 0.000001 BFGS: 9937 02:06:55 -923.844207 0.000001 BFGS: 9938 02:06:55 -923.844206 0.000001 BFGS: 9939 02:06:55 -923.844220 0.000001 BFGS: 9940 02:06:55 -923.844207 0.000001 BFGS: 9941 02:06:55 -923.844207 0.000001 BFGS: 9942 02:06:55 -923.844216 0.000001 BFGS: 9943 02:06:55 -923.844203 0.000001 BFGS: 9944 02:06:55 -923.843561 0.000584 BFGS: 9945 02:06:56 -923.844215 0.000001 BFGS: 9946 02:06:56 -923.844210 0.000001 BFGS: 9947 02:06:56 -923.844209 0.000001 BFGS: 9948 02:06:56 -923.844211 0.000001 BFGS: 9949 02:06:56 -923.844212 0.000001 BFGS: 9950 02:06:56 -923.844203 0.000001 BFGS: 9951 02:06:56 -923.843562 0.000584 BFGS: 9952 02:06:56 -923.844212 0.000001 BFGS: 9953 02:06:57 -923.843563 0.000585 BFGS: 9954 02:06:57 -923.844206 0.000001 BFGS: 9955 02:06:57 -923.844214 0.000001 BFGS: 9956 02:06:57 -923.844208 0.000001 BFGS: 9957 02:06:57 -923.844212 0.000001 BFGS: 9958 02:06:57 -923.844206 0.000001 BFGS: 9959 02:06:57 -923.843566 0.000585 BFGS: 9960 02:06:57 -923.844208 0.000001 BFGS: 9961 02:06:58 -923.844205 0.000000 BFGS: 9962 02:06:58 -923.844212 0.000001 BFGS: 9963 02:06:58 -923.844210 0.000001 BFGS: 9964 02:06:58 -923.844208 0.000001 BFGS: 9965 02:06:58 -923.844210 0.000001 BFGS: 9966 02:06:58 -923.844216 0.000001 BFGS: 9967 02:06:58 -923.844203 0.000001 BFGS: 9968 02:06:59 -923.843563 0.000584 BFGS: 9969 02:06:59 -923.843564 0.000585 BFGS: 9970 02:06:59 -923.844212 0.000001 BFGS: 9971 02:06:59 -923.843560 0.000585 BFGS: 9972 02:06:59 -923.844213 0.000001 BFGS: 9973 02:06:59 -923.843558 0.000584 BFGS: 9974 02:06:59 -923.844217 0.000001 BFGS: 9975 02:06:59 -923.844206 0.000001 BFGS: 9976 02:07:00 -923.844213 0.000001 BFGS: 9977 02:07:00 -923.844208 0.000001 BFGS: 9978 02:07:00 -923.844209 0.000001 BFGS: 9979 02:07:00 -923.844209 0.000001 BFGS: 9980 02:07:00 -923.844208 0.000001 BFGS: 9981 02:07:00 -923.844208 0.000001 BFGS: 9982 02:07:00 -923.844214 0.000001 BFGS: 9983 02:07:00 -923.844209 0.000001 BFGS: 9984 02:07:01 -923.844210 0.000001 BFGS: 9985 02:07:01 -923.844209 0.000001 BFGS: 9986 02:07:01 -923.844211 0.000001 BFGS: 9987 02:07:01 -923.844205 0.000001 BFGS: 9988 02:07:01 -923.844212 0.000001 BFGS: 9989 02:07:01 -923.844207 0.000001 BFGS: 9990 02:07:01 -923.844213 0.000001 BFGS: 9991 02:07:02 -923.844205 0.000001 BFGS: 9992 02:07:02 -923.844215 0.000001 BFGS: 9993 02:07:02 -923.844205 0.000001 BFGS: 9994 02:07:02 -923.844214 0.000001 BFGS: 9995 02:07:02 -923.844208 0.000001 BFGS: 9996 02:07:02 -923.844211 0.000001 BFGS: 9997 02:07:02 -923.844210 0.000001 BFGS: 9998 02:07:02 -923.843561 0.000585 BFGS: 9999 02:07:03 -923.844218 0.000001 BFGS: 10000 02:07:03 -923.844204 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.75366899056557e-07 eV/Angstrom Maximum stress component: 1.591287924041722e-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 = [[0.32236845 0.25239173 0.03866113] [0.67763155 0.75239173 0.46133887] [0.67763155 0.74760827 0.96133887] [0.32236845 0.24760827 0.53866113] [0.5452182 0.37646632 0.79185589] [0.4547818 0.87646632 0.70814411] [0.4547818 0.62353368 0.20814411] [0.5452182 0.12353368 0.29185589] [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] [0.90476653 0.35696358 0.64011634] [0.09523347 0.85696358 0.85988366] [0.09523347 0.64303642 0.35988366] [0.90476653 0.14303642 0.14011634] [0.21539553 0.46238898 0.99249491] [0.78460447 0.96238898 0.50750509] [0.78460447 0.53761102 0.00750509] [0.21539553 0.03761102 0.49249491] [0.39631457 0.44818832 0.51899198] [0.60368543 0.94818832 0.98100802] [0.60368543 0.55181168 0.48100802] [0.39631457 0.05181168 0.01899198] [0.22724435 0.38317373 0.23145852] [0.77275565 0.88317373 0.26854148] [0.77275565 0.61682627 0.76854148] [0.22724435 0.11682627 0.73145852] [0.4840628 0.36714996 0.10130912] [0.5159372 0.86714996 0.39869088] [0.5159372 0.63285004 0.89869088] [0.4840628 0.13285004 0.60130912] [0.55791768 0.41751832 0.4681586 ] [0.44208232 0.91751832 0.0318414 ] [0.44208232 0.58248168 0.5318414 ] [0.55791768 0.08248168 0.9681586 ] [0.80262993 0.40960309 0.01841358] [0.19737007 0.90960309 0.48158642] [0.19737007 0.59039691 0.98158642] [0.80262993 0.09039691 0.51841358] [0.26202031 0.36344032 0.55445987] [0.73797969 0.86344032 0.94554013] [0.73797969 0.63655968 0.44554013] [0.26202031 0.13655968 0.05445987]] cellpar = Cell([[7.009318234595553, -6.949157079372537e-18, -0.33712818803513356], [-1.2421521714900392e-17, 12.642613197428709, 1.6172688500986665e-17], [-9.875529947103617, 1.7370518018486893e-17, 6.841413904763201]]) forces = [[ 5.06354501e-08 -4.13904876e-08 2.27261159e-08] [-5.06354501e-08 -4.13904876e-08 -2.27261159e-08] [-5.06354501e-08 4.13904876e-08 -2.27261159e-08] [ 5.06354501e-08 4.13904876e-08 2.27261159e-08] [-5.98844292e-08 -6.95430037e-08 3.70905233e-08] [ 5.98844292e-08 -6.95430037e-08 -3.70905233e-08] [ 5.98844292e-08 6.95430037e-08 -3.70905233e-08] [-5.98844292e-08 6.95430037e-08 3.70905233e-08] [-1.53466645e-08 -1.68685580e-07 6.61047875e-08] [ 1.53466645e-08 -1.68685580e-07 -6.61047875e-08] [ 1.53466645e-08 1.68685580e-07 -6.61047875e-08] [-1.53466645e-08 1.68685580e-07 6.61047875e-08] [ 1.59394258e-07 -1.85452214e-07 1.40197518e-07] [-1.59394258e-07 -1.85452214e-07 -1.40197518e-07] [-1.59394258e-07 1.85452214e-07 -1.40197518e-07] [ 1.59394258e-07 1.85452214e-07 1.40197518e-07] [ 3.47355946e-08 -1.86421346e-07 -1.90235519e-07] [-3.47355946e-08 -1.86421346e-07 1.90235519e-07] [-3.47355946e-08 1.86421346e-07 1.90235519e-07] [ 3.47355946e-08 1.86421346e-07 -1.90235519e-07] [-3.46197318e-08 -1.22378612e-08 -3.17949032e-08] [ 3.46197318e-08 -1.22378612e-08 3.17949032e-08] [ 3.46197318e-08 1.22378612e-08 3.17949032e-08] [-3.46197318e-08 1.22378612e-08 -3.17949032e-08] [ 3.83007921e-08 -1.62293316e-07 -2.17021785e-08] [-3.83007921e-08 -1.62293316e-07 2.17021785e-08] [-3.83007921e-08 1.62293316e-07 2.17021785e-08] [ 3.83007921e-08 1.62293316e-07 -2.17021785e-08] [-6.35581953e-08 -3.49850526e-07 -8.20249488e-08] [ 6.35581953e-08 -3.49850526e-07 8.20249488e-08] [ 6.35581953e-08 3.49850526e-07 8.20249488e-08] [-6.35581953e-08 3.49850526e-07 -8.20249488e-08] [-9.49359698e-08 9.75366899e-07 4.85506826e-08] [ 9.49359698e-08 9.75366899e-07 -4.85506826e-08] [ 9.49359698e-08 -9.75366899e-07 -4.85506826e-08] [-9.49359698e-08 -9.75366899e-07 4.85506826e-08] [-2.66392052e-07 6.86116329e-07 4.67300205e-07] [ 2.66392052e-07 6.86116329e-07 -4.67300205e-07] [ 2.66392052e-07 -6.86116329e-07 -4.67300205e-07] [-2.66392052e-07 -6.86116329e-07 4.67300205e-07] [-3.63814362e-09 3.89335533e-07 -7.22273376e-07] [ 3.63814362e-09 3.89335533e-07 7.22273376e-07] [ 3.63814362e-09 -3.89335533e-07 7.22273376e-07] [-3.63814362e-09 -3.89335533e-07 -7.22273376e-07] [-2.93152437e-09 4.32402879e-07 -7.98548583e-08] [ 2.93152437e-09 4.32402879e-07 7.98548583e-08] [ 2.93152437e-09 -4.32402879e-07 7.98548583e-08] [-2.93152437e-09 -4.32402879e-07 -7.98548583e-08]] stress = [-1.37666447e-08 -9.07293157e-09 -1.59128792e-08 1.88169833e-26 -2.71985560e-09 4.90691039e-27] energy per atom = -19.246754257474453 =============================================== 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