element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC72_36_2a5b_2a2b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['14.0669', '1.2555645', '0.36251768', '0.65380127', '0.076896279', '0.69604197', '0.5771532', '0.72626998', '0.27567464', '0.62365751', '0.77482174', '0.72757319', '0.98080995', '0.54113515', '0.77204815', '0.12088756', '0.68234935', '0.59305535', '0.071862971', '0.72132696', '0.72895015', '0.25693278', '0.87809698', '0.59318281', '0.27843408', '0.22910884', '0.70459424', '0.048861868', '0.7462678', '0.29456277', '0.71077861', '0.66944199'] Parameter values for parameter set 1: ['14.1557', '1.2501819', '0.36594446', '0.66018274', '0.38902952', '0.68950304', '0.88944865', '0.72727407', '0.17510359', '0.62259511', '0.67482077', '0.72861335', '0.98472657', '0.50349747', '0.76846371', '0.12257334', '0.6647878', '0.592348', '0.069434709', '0.70638341', '0.24578123', '0.76372163', '0.49500808', '0.59221949', '0.28071631', '0.20777804', '0.70402684', '0.048424607', '0.71906753', '0.29379793', '0.71065653', '0.7142764'] 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', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.65380127 0.07689628] [0. 0.69604197 0.5771532 ] [0.72757319 0.98080995 0.54113515] [0.77204815 0.12088756 0.68234935] [0.59305535 0.07186297 0.72132696] [0.72895015 0.25693278 0.87809698] [0.59318281 0.27843408 0.22910884] [0. 0.72626998 0.27567464] [0. 0.62365751 0.77482174] [0.70459424 0.04886187 0.7462678 ] [0.29456277 0.71077861 0.66944199]] spacegroup = 36 cell = [[14.0669, 0, 0], [0, 17.6619, 0], [0, 0, 5.0995]] ========================================= Step Time Energy fmax BFGS: 0 00:55:33 -1388.924093 2.3588 BFGS: 1 00:55:34 -1391.118930 1.1807 BFGS: 2 00:55:34 -1391.929754 0.7354 BFGS: 3 00:55:34 -1392.207574 0.5258 BFGS: 4 00:55:34 -1392.346211 0.3337 BFGS: 5 00:55:34 -1392.392926 0.2220 BFGS: 6 00:55:34 -1392.420532 0.1334 BFGS: 7 00:55:34 -1392.430224 0.1058 BFGS: 8 00:55:34 -1392.436111 0.0937 BFGS: 9 00:55:34 -1392.439861 0.0750 BFGS: 10 00:55:34 -1392.443342 0.0693 BFGS: 11 00:55:35 -1392.447012 0.0670 BFGS: 12 00:55:35 -1392.451247 0.0760 BFGS: 13 00:55:35 -1392.456910 0.0785 BFGS: 14 00:55:35 -1392.458682 0.0693 BFGS: 15 00:55:35 -1392.465010 0.0717 BFGS: 16 00:55:35 -1392.468252 0.0617 BFGS: 17 00:55:35 -1392.470348 0.0460 BFGS: 18 00:55:35 -1392.471796 0.0575 BFGS: 19 00:55:36 -1392.474917 0.0688 BFGS: 20 00:55:36 -1392.477042 0.0591 BFGS: 21 00:55:36 -1392.479784 0.0511 BFGS: 22 00:55:36 -1392.481574 0.0475 BFGS: 23 00:55:36 -1392.484296 0.0417 BFGS: 24 00:55:36 -1392.485394 0.0399 BFGS: 25 00:55:37 -1392.485968 0.0312 BFGS: 26 00:55:37 -1392.487813 0.0333 BFGS: 27 00:55:38 -1392.488198 0.0358 BFGS: 28 00:55:38 -1392.488633 0.0393 BFGS: 29 00:55:38 -1392.489738 0.0434 BFGS: 30 00:55:38 -1392.489451 0.0464 BFGS: 31 00:55:38 -1392.489636 0.0469 BFGS: 32 00:55:39 -1392.489726 0.0465 BFGS: 33 00:55:39 -1392.489968 0.0453 BFGS: 34 00:55:40 -1392.490386 0.0434 BFGS: 35 00:55:40 -1392.492040 0.0408 BFGS: 36 00:55:40 -1392.492666 0.0380 BFGS: 37 00:55:41 -1392.494430 0.0354 BFGS: 38 00:55:41 -1392.496527 0.0341 BFGS: 39 00:55:41 -1392.497648 0.0376 BFGS: 40 00:55:41 -1392.500119 0.0376 BFGS: 41 00:55:41 -1392.500585 0.0254 BFGS: 42 00:55:41 -1392.501437 0.0188 BFGS: 43 00:55:42 -1392.500923 0.0186 BFGS: 44 00:55:42 -1392.501105 0.0252 BFGS: 45 00:55:42 -1392.501407 0.0392 BFGS: 46 00:55:42 -1392.500795 0.0517 BFGS: 47 00:55:42 -1392.501521 0.0522 BFGS: 48 00:55:42 -1392.503600 0.0347 BFGS: 49 00:55:43 -1392.502874 0.0151 BFGS: 50 00:55:43 -1392.503129 0.0142 BFGS: 51 00:55:43 -1392.504326 0.0125 BFGS: 52 00:55:43 -1392.504446 0.0099 BFGS: 53 00:55:43 -1392.504499 0.0101 BFGS: 54 00:55:43 -1392.505701 0.0135 BFGS: 55 00:55:43 -1392.505941 0.0167 BFGS: 56 00:55:44 -1392.506123 0.0140 BFGS: 57 00:55:44 -1392.506171 0.0074 BFGS: 58 00:55:44 -1392.506180 0.0075 BFGS: 59 00:55:44 -1392.506196 0.0074 BFGS: 60 00:55:45 -1392.506196 0.0073 BFGS: 61 00:55:45 -1392.506229 0.0073 BFGS: 62 00:55:45 -1392.506242 0.0073 BFGS: 63 00:55:45 -1392.506248 0.0074 BFGS: 64 00:55:46 -1392.507369 0.0077 BFGS: 65 00:55:46 -1392.507380 0.0078 BFGS: 66 00:55:46 -1392.507394 0.0078 BFGS: 67 00:55:47 -1392.508076 0.0078 BFGS: 68 00:55:47 -1392.507411 0.0075 BFGS: 69 00:55:47 -1392.508547 0.0080 BFGS: 70 00:55:47 -1392.508547 0.0080 BFGS: 71 00:55:48 -1392.508589 0.0052 BFGS: 72 00:55:48 -1392.508612 0.0042 BFGS: 73 00:55:48 -1392.508611 0.0041 BFGS: 74 00:55:48 -1392.508619 0.0040 BFGS: 75 00:55:48 -1392.508639 0.0050 BFGS: 76 00:55:48 -1392.508661 0.0078 BFGS: 77 00:55:49 -1392.508697 0.0110 BFGS: 78 00:55:49 -1392.508749 0.0121 BFGS: 79 00:55:49 -1392.508849 0.0087 BFGS: 80 00:55:49 -1392.510293 0.0042 BFGS: 81 00:55:49 -1392.510312 0.0023 BFGS: 82 00:55:50 -1392.510296 0.0021 BFGS: 83 00:55:50 -1392.510294 0.0020 BFGS: 84 00:55:51 -1392.510303 0.0020 BFGS: 85 00:55:51 -1392.510304 0.0019 BFGS: 86 00:55:51 -1392.510299 0.0022 BFGS: 87 00:55:51 -1392.510992 0.0036 BFGS: 88 00:55:51 -1392.510298 0.0059 BFGS: 89 00:55:52 -1392.510286 0.0066 BFGS: 90 00:55:52 -1392.510277 0.0050 BFGS: 91 00:55:52 -1392.510324 0.0023 BFGS: 92 00:55:53 -1392.510318 0.0002 BFGS: 93 00:55:53 -1392.510328 0.0001 BFGS: 94 00:55:53 -1392.510319 0.0000 BFGS: 95 00:55:54 -1392.510307 0.0000 BFGS: 96 00:55:54 -1392.510321 0.0000 BFGS: 97 00:55:54 -1392.510327 0.0000 BFGS: 98 00:55:55 -1392.510317 0.0000 BFGS: 99 00:55:55 -1392.510328 0.0000 BFGS: 100 00:55:55 -1392.510338 0.0000 BFGS: 101 00:55:55 -1392.510339 0.0000 BFGS: 102 00:55:56 -1392.510330 0.0000 BFGS: 103 00:55:56 -1392.510336 0.0000 BFGS: 104 00:55:56 -1392.510331 0.0000 BFGS: 105 00:55:56 -1392.510331 0.0000 BFGS: 106 00:55:56 -1392.510326 0.0000 BFGS: 107 00:55:56 -1392.510325 0.0000 BFGS: 108 00:55:56 -1392.510331 0.0000 BFGS: 109 00:55:56 -1392.510330 0.0000 BFGS: 110 00:55:57 -1392.510328 0.0000 BFGS: 111 00:55:57 -1392.510324 0.0000 BFGS: 112 00:55:57 -1392.510333 0.0000 BFGS: 113 00:55:57 -1392.510320 0.0000 BFGS: 114 00:55:57 -1392.510327 0.0000 BFGS: 115 00:55:57 -1392.510328 0.0000 BFGS: 116 00:55:58 -1392.510320 0.0000 BFGS: 117 00:55:58 -1392.510329 0.0000 BFGS: 118 00:55:58 -1392.510331 0.0000 BFGS: 119 00:55:58 -1392.510326 0.0000 BFGS: 120 00:55:58 -1392.510325 0.0000 BFGS: 121 00:55:58 -1392.510321 0.0000 BFGS: 122 00:55:58 -1392.510333 0.0000 BFGS: 123 00:55:58 -1392.510326 0.0000 BFGS: 124 00:55:58 -1392.510331 0.0000 BFGS: 125 00:55:59 -1392.510327 0.0000 BFGS: 126 00:55:59 -1392.510330 0.0000 BFGS: 127 00:55:59 -1392.510328 0.0000 BFGS: 128 00:55:59 -1392.510326 0.0000 BFGS: 129 00:55:59 -1392.510324 0.0000 BFGS: 130 00:55:59 -1392.510331 0.0000 BFGS: 131 00:55:59 -1392.510320 0.0000 BFGS: 132 00:55:59 -1392.510327 0.0000 BFGS: 133 00:55:59 -1392.510328 0.0000 BFGS: 134 00:55:59 -1392.510330 0.0000 BFGS: 135 00:55:59 -1392.510328 0.0000 BFGS: 136 00:56:00 -1392.510326 0.0000 BFGS: 137 00:56:00 -1392.510324 0.0000 BFGS: 138 00:56:00 -1392.510331 0.0000 BFGS: 139 00:56:00 -1392.510329 0.0000 BFGS: 140 00:56:00 -1392.510324 0.0000 BFGS: 141 00:56:00 -1392.510338 0.0000 BFGS: 142 00:56:00 -1392.511014 0.0003 BFGS: 143 00:56:00 -1392.510318 0.0000 BFGS: 144 00:56:00 -1392.510311 0.0000 BFGS: 145 00:56:00 -1392.510317 0.0000 BFGS: 146 00:56:00 -1392.510315 0.0000 BFGS: 147 00:56:01 -1392.510316 0.0000 BFGS: 148 00:56:01 -1392.510317 0.0000 BFGS: 149 00:56:01 -1392.510324 0.0000 BFGS: 150 00:56:01 -1392.510314 0.0000 BFGS: 151 00:56:01 -1392.510323 0.0000 BFGS: 152 00:56:01 -1392.510322 0.0000 BFGS: 153 00:56:01 -1392.510315 0.0000 BFGS: 154 00:56:01 -1392.510325 0.0000 BFGS: 155 00:56:01 -1392.510321 0.0000 BFGS: 156 00:56:01 -1392.510999 0.0003 BFGS: 157 00:56:01 -1392.510311 0.0000 BFGS: 158 00:56:02 -1392.510314 0.0000 BFGS: 159 00:56:02 -1392.511010 0.0003 BFGS: 160 00:56:02 -1392.510323 0.0000 BFGS: 161 00:56:02 -1392.510318 0.0000 BFGS: 162 00:56:02 -1392.511005 0.0003 BFGS: 163 00:56:02 -1392.510319 0.0000 BFGS: 164 00:56:02 -1392.510318 0.0000 BFGS: 165 00:56:02 -1392.510319 0.0000 BFGS: 166 00:56:02 -1392.510322 0.0000 BFGS: 167 00:56:02 -1392.510316 0.0000 BFGS: 168 00:56:02 -1392.510323 0.0000 BFGS: 169 00:56:03 -1392.510319 0.0000 BFGS: 170 00:56:03 -1392.510324 0.0000 BFGS: 171 00:56:03 -1392.510319 0.0000 BFGS: 172 00:56:03 -1392.510324 0.0000 BFGS: 173 00:56:03 -1392.510320 0.0000 BFGS: 174 00:56:03 -1392.510319 0.0000 BFGS: 175 00:56:03 -1392.510328 0.0000 BFGS: 176 00:56:03 -1392.510315 0.0000 BFGS: 177 00:56:03 -1392.510322 0.0000 BFGS: 178 00:56:03 -1392.510321 0.0000 BFGS: 179 00:56:03 -1392.510324 0.0000 BFGS: 180 00:56:04 -1392.510317 0.0000 BFGS: 181 00:56:04 -1392.510327 0.0000 BFGS: 182 00:56:04 -1392.510323 0.0000 BFGS: 183 00:56:04 -1392.510322 0.0000 BFGS: 184 00:56:05 -1392.511003 0.0003 BFGS: 185 00:56:05 -1392.510324 0.0000 BFGS: 186 00:56:05 -1392.510326 0.0000 BFGS: 187 00:56:05 -1392.510323 0.0000 BFGS: 188 00:56:05 -1392.510322 0.0000 BFGS: 189 00:56:06 -1392.510327 0.0000 BFGS: 190 00:56:06 -1392.510322 0.0000 BFGS: 191 00:56:07 -1392.510324 0.0000 BFGS: 192 00:56:07 -1392.510326 0.0000 BFGS: 193 00:56:07 -1392.510318 0.0000 BFGS: 194 00:56:07 -1392.510324 0.0000 BFGS: 195 00:56:07 -1392.510323 0.0000 BFGS: 196 00:56:08 -1392.510325 0.0000 BFGS: 197 00:56:08 -1392.510318 0.0000 BFGS: 198 00:56:08 -1392.510323 0.0000 BFGS: 199 00:56:08 -1392.510324 0.0000 BFGS: 200 00:56:09 -1392.510324 0.0000 BFGS: 201 00:56:09 -1392.510326 0.0000 BFGS: 202 00:56:09 -1392.510317 0.0000 BFGS: 203 00:56:09 -1392.510327 0.0000 BFGS: 204 00:56:09 -1392.510324 0.0000 BFGS: 205 00:56:10 -1392.510324 0.0000 BFGS: 206 00:56:10 -1392.510324 0.0000 BFGS: 207 00:56:10 -1392.510323 0.0000 BFGS: 208 00:56:10 -1392.510318 0.0000 BFGS: 209 00:56:11 -1392.511015 0.0003 BFGS: 210 00:56:11 -1392.510324 0.0000 BFGS: 211 00:56:11 -1392.510323 0.0000 BFGS: 212 00:56:11 -1392.510323 0.0000 BFGS: 213 00:56:12 -1392.510323 0.0000 BFGS: 214 00:56:12 -1392.510322 0.0000 BFGS: 215 00:56:12 -1392.510326 0.0000 BFGS: 216 00:56:12 -1392.510322 0.0000 BFGS: 217 00:56:12 -1392.510326 0.0000 BFGS: 218 00:56:13 -1392.510316 0.0000 BFGS: 219 00:56:13 -1392.510324 0.0000 BFGS: 220 00:56:13 -1392.510326 0.0000 BFGS: 221 00:56:13 -1392.510323 0.0000 BFGS: 222 00:56:14 -1392.510322 0.0000 BFGS: 223 00:56:14 -1392.510318 0.0000 BFGS: 224 00:56:14 -1392.510325 0.0000 BFGS: 225 00:56:14 -1392.510318 0.0000 BFGS: 226 00:56:15 -1392.511010 0.0003 BFGS: 227 00:56:15 -1392.510325 0.0000 BFGS: 228 00:56:15 -1392.510323 0.0000 BFGS: 229 00:56:15 -1392.510326 0.0000 BFGS: 230 00:56:16 -1392.510323 0.0000 BFGS: 231 00:56:16 -1392.510323 0.0000 BFGS: 232 00:56:16 -1392.510324 0.0000 BFGS: 233 00:56:17 -1392.510323 0.0000 BFGS: 234 00:56:17 -1392.510324 0.0000 BFGS: 235 00:56:17 -1392.510323 0.0000 BFGS: 236 00:56:17 -1392.510321 0.0000 BFGS: 237 00:56:17 -1392.510322 0.0000 BFGS: 238 00:56:17 -1392.510328 0.0000 BFGS: 239 00:56:18 -1392.510322 0.0000 BFGS: 240 00:56:18 -1392.510326 0.0000 BFGS: 241 00:56:18 -1392.510316 0.0000 BFGS: 242 00:56:18 -1392.510324 0.0000 BFGS: 243 00:56:19 -1392.510324 0.0000 BFGS: 244 00:56:19 -1392.510326 0.0000 BFGS: 245 00:56:19 -1392.510322 0.0000 BFGS: 246 00:56:19 -1392.510323 0.0000 BFGS: 247 00:56:19 -1392.510322 0.0000 BFGS: 248 00:56:19 -1392.510324 0.0000 BFGS: 249 00:56:20 -1392.510322 0.0000 BFGS: 250 00:56:20 -1392.510327 0.0000 BFGS: 251 00:56:20 -1392.510316 0.0000 BFGS: 252 00:56:20 -1392.510326 0.0000 BFGS: 253 00:56:20 -1392.510321 0.0000 BFGS: 254 00:56:20 -1392.510328 0.0000 BFGS: 255 00:56:21 -1392.510318 0.0000 BFGS: 256 00:56:21 -1392.510322 0.0000 BFGS: 257 00:56:21 -1392.510320 0.0000 BFGS: 258 00:56:21 -1392.510321 0.0000 BFGS: 259 00:56:22 -1392.510324 0.0000 BFGS: 260 00:56:22 -1392.510322 0.0000 BFGS: 261 00:56:22 -1392.510323 0.0000 BFGS: 262 00:56:22 -1392.510321 0.0000 BFGS: 263 00:56:23 -1392.510322 0.0000 BFGS: 264 00:56:23 -1392.510324 0.0000 BFGS: 265 00:56:23 -1392.510325 0.0000 BFGS: 266 00:56:23 -1392.510324 0.0000 BFGS: 267 00:56:23 -1392.510317 0.0000 BFGS: 268 00:56:24 -1392.510327 0.0000 BFGS: 269 00:56:24 -1392.510322 0.0000 BFGS: 270 00:56:24 -1392.510325 0.0000 BFGS: 271 00:56:24 -1392.510324 0.0000 BFGS: 272 00:56:24 -1392.510320 0.0000 BFGS: 273 00:56:24 -1392.510322 0.0000 BFGS: 274 00:56:24 -1392.510324 0.0000 BFGS: 275 00:56:25 -1392.510325 0.0000 BFGS: 276 00:56:25 -1392.510323 0.0000 BFGS: 277 00:56:25 -1392.510319 0.0000 BFGS: 278 00:56:25 -1392.511009 0.0003 BFGS: 279 00:56:25 -1392.510324 0.0000 BFGS: 280 00:56:25 -1392.510321 0.0000 BFGS: 281 00:56:26 -1392.510325 0.0000 BFGS: 282 00:56:26 -1392.510324 0.0000 BFGS: 283 00:56:26 -1392.510323 0.0000 BFGS: 284 00:56:26 -1392.510324 0.0000 BFGS: 285 00:56:26 -1392.510324 0.0000 BFGS: 286 00:56:27 -1392.510323 0.0000 BFGS: 287 00:56:27 -1392.510323 0.0000 BFGS: 288 00:56:27 -1392.510324 0.0000 BFGS: 289 00:56:27 -1392.510322 0.0000 BFGS: 290 00:56:27 -1392.511006 0.0003 BFGS: 291 00:56:28 -1392.510322 0.0000 BFGS: 292 00:56:28 -1392.510323 0.0000 BFGS: 293 00:56:28 -1392.510323 0.0000 BFGS: 294 00:56:28 -1392.510325 0.0000 BFGS: 295 00:56:29 -1392.510322 0.0000 BFGS: 296 00:56:29 -1392.510324 0.0000 BFGS: 297 00:56:29 -1392.511012 0.0003 BFGS: 298 00:56:30 -1392.510324 0.0000 BFGS: 299 00:56:30 -1392.510323 0.0000 BFGS: 300 00:56:31 -1392.510322 0.0000 BFGS: 301 00:56:31 -1392.510322 0.0000 BFGS: 302 00:56:31 -1392.510323 0.0000 BFGS: 303 00:56:31 -1392.510323 0.0000 BFGS: 304 00:56:32 -1392.510323 0.0000 BFGS: 305 00:56:33 -1392.511011 0.0003 BFGS: 306 00:56:33 -1392.510323 0.0000 BFGS: 307 00:56:33 -1392.510323 0.0000 BFGS: 308 00:56:34 -1392.510322 0.0000 BFGS: 309 00:56:34 -1392.510323 0.0000 BFGS: 310 00:56:35 -1392.510323 0.0000 BFGS: 311 00:56:35 -1392.510323 0.0000 BFGS: 312 00:56:36 -1392.510320 0.0000 BFGS: 313 00:56:36 -1392.510320 0.0000 BFGS: 314 00:56:37 -1392.510321 0.0000 BFGS: 315 00:56:37 -1392.510323 0.0000 BFGS: 316 00:56:38 -1392.510323 0.0000 BFGS: 317 00:56:38 -1392.510321 0.0000 BFGS: 318 00:56:38 -1392.510326 0.0000 BFGS: 319 00:56:39 -1392.510324 0.0000 BFGS: 320 00:56:39 -1392.510322 0.0000 BFGS: 321 00:56:39 -1392.510325 0.0000 BFGS: 322 00:56:40 -1392.510322 0.0000 BFGS: 323 00:56:40 -1392.510323 0.0000 BFGS: 324 00:56:40 -1392.511010 0.0003 BFGS: 325 00:56:40 -1392.510322 0.0000 BFGS: 326 00:56:41 -1392.510324 0.0000 BFGS: 327 00:56:41 -1392.510323 0.0000 BFGS: 328 00:56:41 -1392.510324 0.0000 BFGS: 329 00:56:41 -1392.510325 0.0000 BFGS: 330 00:56:42 -1392.510321 0.0000 BFGS: 331 00:56:42 -1392.510324 0.0000 BFGS: 332 00:56:42 -1392.510326 0.0000 BFGS: 333 00:56:42 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-1392.510303 0.0000 BFGS: 9976 01:20:25 -1392.510303 0.0000 BFGS: 9977 01:20:25 -1392.510297 0.0000 BFGS: 9978 01:20:25 -1392.510301 0.0000 BFGS: 9979 01:20:25 -1392.510304 0.0000 BFGS: 9980 01:20:25 -1392.510304 0.0000 BFGS: 9981 01:20:26 -1392.510308 0.0000 BFGS: 9982 01:20:26 -1392.510303 0.0000 BFGS: 9983 01:20:26 -1392.510990 0.0003 BFGS: 9984 01:20:26 -1392.510301 0.0000 BFGS: 9985 01:20:26 -1392.510303 0.0000 BFGS: 9986 01:20:26 -1392.510299 0.0000 BFGS: 9987 01:20:26 -1392.510303 0.0000 BFGS: 9988 01:20:26 -1392.510303 0.0000 BFGS: 9989 01:20:26 -1392.510303 0.0000 BFGS: 9990 01:20:26 -1392.510307 0.0000 BFGS: 9991 01:20:26 -1392.510302 0.0000 BFGS: 9992 01:20:26 -1392.510304 0.0000 BFGS: 9993 01:20:26 -1392.510296 0.0000 BFGS: 9994 01:20:26 -1392.510304 0.0000 BFGS: 9995 01:20:26 -1392.510304 0.0000 BFGS: 9996 01:20:26 -1392.510303 0.0000 BFGS: 9997 01:20:26 -1392.510303 0.0000 BFGS: 9998 01:20:26 -1392.510307 0.0000 BFGS: 9999 01:20:26 -1392.510304 0.0000 BFGS: 10000 01:20:26 -1392.510304 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.009107037559752e-06 eV/Angstrom Maximum stress component: 1.4493687836197512e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 6.53834302e-01 6.53440225e-02] [5.80409207e-35 3.46165698e-01 5.65344023e-01] [5.00000000e-01 1.53834302e-01 6.53440225e-02] [5.00000000e-01 8.46165698e-01 5.65344023e-01] [2.89569469e-36 6.85462207e-01 5.63289234e-01] [0.00000000e+00 3.14537793e-01 6.32892344e-02] [5.00000000e-01 1.85462207e-01 5.63289234e-01] [5.00000000e-01 8.14537793e-01 6.32892344e-02] [7.28935314e-01 9.83111694e-01 5.43377461e-01] [2.71064686e-01 1.68883064e-02 4.33774614e-02] [7.28935314e-01 1.68883064e-02 4.33774614e-02] [2.71064686e-01 9.83111694e-01 5.43377461e-01] [2.28935314e-01 4.83111694e-01 5.43377461e-01] [7.71064686e-01 5.16888306e-01 4.33774614e-02] [2.28935314e-01 5.16888306e-01 4.33774614e-02] [7.71064686e-01 4.83111694e-01 5.43377461e-01] [7.66829673e-01 1.24095548e-01 6.90191907e-01] [2.33170327e-01 8.75904452e-01 1.90191907e-01] [7.66829673e-01 8.75904452e-01 1.90191907e-01] [2.33170327e-01 1.24095548e-01 6.90191907e-01] [2.66829673e-01 6.24095548e-01 6.90191907e-01] [7.33170327e-01 3.75904452e-01 1.90191907e-01] [2.66829673e-01 3.75904452e-01 1.90191907e-01] [7.33170327e-01 6.24095548e-01 6.90191907e-01] [5.96327014e-01 6.99874051e-02 7.36135839e-01] [4.03672986e-01 9.30012595e-01 2.36135839e-01] [5.96327014e-01 9.30012595e-01 2.36135839e-01] [4.03672986e-01 6.99874051e-02 7.36135839e-01] [9.63270138e-02 5.69987405e-01 7.36135839e-01] [9.03672986e-01 4.30012595e-01 2.36135839e-01] [9.63270138e-02 4.30012595e-01 2.36135839e-01] [9.03672986e-01 5.69987405e-01 7.36135839e-01] [7.31682958e-01 2.58285418e-01 8.70896271e-01] [2.68317042e-01 7.41714582e-01 3.70896271e-01] [7.31682958e-01 7.41714582e-01 3.70896271e-01] [2.68317042e-01 2.58285418e-01 8.70896271e-01] [2.31682958e-01 7.58285418e-01 8.70896271e-01] [7.68317042e-01 2.41714582e-01 3.70896271e-01] [2.31682958e-01 2.41714582e-01 3.70896271e-01] [7.68317042e-01 7.58285418e-01 8.70896271e-01] [5.95607879e-01 2.70286267e-01 2.25345717e-01] [4.04392121e-01 7.29713733e-01 7.25345717e-01] [5.95607879e-01 7.29713733e-01 7.25345717e-01] [4.04392121e-01 2.70286267e-01 2.25345717e-01] [9.56078786e-02 7.70286267e-01 2.25345717e-01] [9.04392121e-01 2.29713733e-01 7.25345717e-01] [9.56078786e-02 2.29713733e-01 7.25345717e-01] [9.04392121e-01 7.70286267e-01 2.25345717e-01] [2.75080965e-38 7.22569272e-01 2.75617588e-01] [0.00000000e+00 2.77430728e-01 7.75617588e-01] [5.00000000e-01 2.22569272e-01 2.75617588e-01] [5.00000000e-01 7.77430728e-01 7.75617588e-01] [0.00000000e+00 6.17658776e-01 7.75859943e-01] [1.16053670e-37 3.82341224e-01 2.75859943e-01] [5.00000000e-01 1.17658776e-01 7.75859943e-01] [5.00000000e-01 8.82341224e-01 2.75859943e-01] [7.08577792e-01 4.82111210e-02 7.54726098e-01] [2.91422208e-01 9.51788879e-01 2.54726098e-01] [7.08577792e-01 9.51788879e-01 2.54726098e-01] [2.91422208e-01 4.82111210e-02 7.54726098e-01] [2.08577792e-01 5.48211121e-01 7.54726098e-01] [7.91422208e-01 4.51788879e-01 2.54726098e-01] [2.08577792e-01 4.51788879e-01 2.54726098e-01] [7.91422208e-01 5.48211121e-01 7.54726098e-01] [2.94716576e-01 7.11571850e-01 6.59271311e-01] [7.05283424e-01 2.88428150e-01 1.59271311e-01] [2.94716576e-01 2.88428150e-01 1.59271311e-01] [7.05283424e-01 7.11571850e-01 6.59271311e-01] [7.94716576e-01 2.11571850e-01 6.59271311e-01] [2.05283424e-01 7.88428150e-01 1.59271311e-01] [7.94716576e-01 7.88428150e-01 1.59271311e-01] [2.05283424e-01 2.11571850e-01 6.59271311e-01]] cellpar = Cell([13.962825152762122, 17.628790334739914, 5.09370887305465]) forces = [[ 0.00000000e+00 1.09060374e-06 2.26757183e-07] [ 0.00000000e+00 -1.09060374e-06 2.26757183e-07] [ 0.00000000e+00 1.09060374e-06 2.26757183e-07] [ 0.00000000e+00 -1.09060374e-06 2.26757183e-07] [ 0.00000000e+00 5.65926716e-07 4.33221216e-07] [ 0.00000000e+00 -5.65926716e-07 4.33221216e-07] [ 0.00000000e+00 5.65926716e-07 4.33221216e-07] [ 0.00000000e+00 -5.65926716e-07 4.33221216e-07] [ 2.97214501e-07 1.06263069e-07 -4.73468429e-07] [-2.97214501e-07 -1.06263069e-07 -4.73468429e-07] [ 2.97214501e-07 -1.06263069e-07 -4.73468429e-07] [-2.97214501e-07 1.06263069e-07 -4.73468429e-07] [ 2.97214501e-07 1.06263069e-07 -4.73468429e-07] [-2.97214501e-07 -1.06263069e-07 -4.73468429e-07] [ 2.97214501e-07 -1.06263069e-07 -4.73468429e-07] [-2.97214501e-07 1.06263069e-07 -4.73468429e-07] [-1.82069764e-07 2.39043013e-07 -1.04543140e-07] [ 1.82069764e-07 -2.39043013e-07 -1.04543140e-07] [-1.82069764e-07 -2.39043013e-07 -1.04543140e-07] [ 1.82069764e-07 2.39043013e-07 -1.04543140e-07] [-1.82069764e-07 2.39043013e-07 -1.04543140e-07] [ 1.82069764e-07 -2.39043013e-07 -1.04543140e-07] [-1.82069764e-07 -2.39043013e-07 -1.04543140e-07] [ 1.82069764e-07 2.39043013e-07 -1.04543140e-07] [-1.58558180e-07 3.83813921e-07 -2.07661546e-07] [ 1.58558180e-07 -3.83813921e-07 -2.07661546e-07] [-1.58558180e-07 -3.83813921e-07 -2.07661546e-07] [ 1.58558180e-07 3.83813921e-07 -2.07661546e-07] [-1.58558180e-07 3.83813921e-07 -2.07661546e-07] [ 1.58558180e-07 -3.83813921e-07 -2.07661546e-07] [-1.58558180e-07 -3.83813921e-07 -2.07661546e-07] [ 1.58558180e-07 3.83813921e-07 -2.07661546e-07] [ 9.31316586e-08 -3.09089467e-07 -8.76168602e-08] [-9.31316586e-08 3.09089467e-07 -8.76168602e-08] [ 9.31316586e-08 3.09089467e-07 -8.76168602e-08] [-9.31316586e-08 -3.09089467e-07 -8.76168602e-08] [ 9.31316586e-08 -3.09089467e-07 -8.76168602e-08] [-9.31316586e-08 3.09089467e-07 -8.76168602e-08] [ 9.31316586e-08 3.09089467e-07 -8.76168602e-08] [-9.31316586e-08 -3.09089467e-07 -8.76168602e-08] [-1.44165778e-08 -9.76665769e-07 -3.01987471e-08] [ 1.44165778e-08 9.76665769e-07 -3.01987471e-08] [-1.44165778e-08 9.76665769e-07 -3.01987471e-08] [ 1.44165778e-08 -9.76665769e-07 -3.01987471e-08] [-1.44165778e-08 -9.76665769e-07 -3.01987471e-08] [ 1.44165778e-08 9.76665769e-07 -3.01987471e-08] [-1.44165778e-08 9.76665769e-07 -3.01987471e-08] [ 1.44165778e-08 -9.76665769e-07 -3.01987471e-08] [ 0.00000000e+00 2.53359546e-07 -4.53765287e-07] [ 0.00000000e+00 -2.53359546e-07 -4.53765287e-07] [ 0.00000000e+00 2.53359546e-07 -4.53765287e-07] [ 0.00000000e+00 -2.53359546e-07 -4.53765287e-07] [ 0.00000000e+00 -2.00910704e-06 -3.79799913e-07] [ 0.00000000e+00 2.00910704e-06 -3.79799913e-07] [ 0.00000000e+00 -2.00910704e-06 -3.79799913e-07] [ 0.00000000e+00 2.00910704e-06 -3.79799913e-07] [-4.47426561e-07 7.29216005e-07 5.06911378e-07] [ 4.47426561e-07 -7.29216005e-07 5.06911378e-07] [-4.47426561e-07 -7.29216005e-07 5.06911378e-07] [ 4.47426561e-07 7.29216005e-07 5.06911378e-07] [-4.47426561e-07 7.29216005e-07 5.06911378e-07] [ 4.47426561e-07 -7.29216005e-07 5.06911378e-07] [-4.47426561e-07 -7.29216005e-07 5.06911378e-07] [ 4.47426561e-07 7.29216005e-07 5.06911378e-07] [-2.36934846e-07 -1.61651310e-06 4.83370740e-07] [ 2.36934846e-07 1.61651310e-06 4.83370740e-07] [-2.36934846e-07 1.61651310e-06 4.83370740e-07] [ 2.36934846e-07 -1.61651310e-06 4.83370740e-07] [-2.36934846e-07 -1.61651310e-06 4.83370740e-07] [ 2.36934846e-07 1.61651310e-06 4.83370740e-07] [-2.36934846e-07 1.61651310e-06 4.83370740e-07] [ 2.36934846e-07 -1.61651310e-06 4.83370740e-07]] stress = [-2.14202490e-09 1.44936878e-08 4.99106612e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.340420893152643 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.66018274 0.38902952] [0. 0.68950304 0.88944865] [0.72861335 0.98472657 0.50349747] [0.76846371 0.12257334 0.6647878 ] [0.592348 0.06943471 0.70638341] [0.24578123 0.76372163 0.49500808] [0.59221949 0.28071631 0.20777804] [0. 0.72727407 0.17510359] [0. 0.62259511 0.67482077] [0.70402684 0.04842461 0.71906753] [0.29379793 0.71065653 0.7142764 ]] spacegroup = 36 cell = [[14.1557, 0, 0], [0, 17.6972, 0], [0, 0, 5.1802]] ========================================= Step Time Energy fmax BFGS: 0 01:20:29 -1389.191331 2.2538 BFGS: 1 01:20:29 -1391.035868 1.1645 BFGS: 2 01:20:29 -1391.647556 0.6981 BFGS: 3 01:20:29 -1391.906809 0.5559 BFGS: 4 01:20:29 -1392.068626 0.3404 BFGS: 5 01:20:29 -1392.133494 0.2325 BFGS: 6 01:20:29 -1392.174859 0.2087 BFGS: 7 01:20:30 -1392.193674 0.1748 BFGS: 8 01:20:30 -1392.208869 0.1458 BFGS: 9 01:20:30 -1392.218861 0.1231 BFGS: 10 01:20:30 -1392.229719 0.1131 BFGS: 11 01:20:30 -1392.238029 0.1132 BFGS: 12 01:20:30 -1392.245781 0.1043 BFGS: 13 01:20:30 -1392.250743 0.0722 BFGS: 14 01:20:30 -1392.254105 0.0664 BFGS: 15 01:20:30 -1392.257184 0.0754 BFGS: 16 01:20:30 -1392.260043 0.0737 BFGS: 17 01:20:30 -1392.261938 0.0759 BFGS: 18 01:20:30 -1392.263400 0.0768 BFGS: 19 01:20:31 -1392.265060 0.0760 BFGS: 20 01:20:31 -1392.267681 0.0722 BFGS: 21 01:20:31 -1392.270288 0.0685 BFGS: 22 01:20:31 -1392.273050 0.0695 BFGS: 23 01:20:31 -1392.275107 0.0407 BFGS: 24 01:20:31 -1392.276337 0.0482 BFGS: 25 01:20:31 -1392.277208 0.0413 BFGS: 26 01:20:31 -1392.277872 0.0317 BFGS: 27 01:20:31 -1392.278356 0.0207 BFGS: 28 01:20:31 -1392.278608 0.0219 BFGS: 29 01:20:32 -1392.278830 0.0212 BFGS: 30 01:20:32 -1392.279173 0.0266 BFGS: 31 01:20:32 -1392.279708 0.0357 BFGS: 32 01:20:32 -1392.282002 0.0414 BFGS: 33 01:20:32 -1392.283310 0.0554 BFGS: 34 01:20:32 -1392.284755 0.0520 BFGS: 35 01:20:32 -1392.285932 0.0295 BFGS: 36 01:20:32 -1392.286463 0.0209 BFGS: 37 01:20:32 -1392.285341 0.0213 BFGS: 38 01:20:32 -1392.285495 0.0212 BFGS: 39 01:20:32 -1392.285819 0.0209 BFGS: 40 01:20:32 -1392.286057 0.0208 BFGS: 41 01:20:32 -1392.286414 0.0211 BFGS: 42 01:20:32 -1392.286591 0.0218 BFGS: 43 01:20:32 -1392.286706 0.0224 BFGS: 44 01:20:33 -1392.286789 0.0227 BFGS: 45 01:20:33 -1392.286967 0.0227 BFGS: 46 01:20:33 -1392.287300 0.0360 BFGS: 47 01:20:33 -1392.286431 0.0413 BFGS: 48 01:20:33 -1392.286893 0.0270 BFGS: 49 01:20:33 -1392.287079 0.0162 BFGS: 50 01:20:33 -1392.287136 0.0159 BFGS: 51 01:20:33 -1392.287207 0.0157 BFGS: 52 01:20:33 -1392.286182 0.0212 BFGS: 53 01:20:33 -1392.286403 0.0245 BFGS: 54 01:20:33 -1392.286793 0.0294 BFGS: 55 01:20:34 -1392.287834 0.0318 BFGS: 56 01:20:34 -1392.287752 0.0252 BFGS: 57 01:20:34 -1392.287912 0.0246 BFGS: 58 01:20:34 -1392.285465 0.0203 BFGS: 59 01:20:34 -1392.285618 0.0166 BFGS: 60 01:20:34 -1392.285722 0.0160 BFGS: 61 01:20:34 -1392.285836 0.0157 BFGS: 62 01:20:34 -1392.285952 0.0154 BFGS: 63 01:20:34 -1392.286048 0.0155 BFGS: 64 01:20:34 -1392.286133 0.0158 BFGS: 65 01:20:34 -1392.286769 0.0159 BFGS: 66 01:20:35 -1392.286171 0.0158 BFGS: 67 01:20:35 -1392.286206 0.0155 BFGS: 68 01:20:35 -1392.286271 0.0147 BFGS: 69 01:20:35 -1392.286386 0.0154 BFGS: 70 01:20:35 -1392.288020 0.0258 BFGS: 71 01:20:35 -1392.288580 0.0363 BFGS: 72 01:20:35 -1392.289128 0.0371 BFGS: 73 01:20:35 -1392.288221 0.0232 BFGS: 74 01:20:35 -1392.288389 0.0114 BFGS: 75 01:20:35 -1392.288442 0.0110 BFGS: 76 01:20:35 -1392.288486 0.0106 BFGS: 77 01:20:36 -1392.288526 0.0099 BFGS: 78 01:20:36 -1392.288536 0.0091 BFGS: 79 01:20:36 -1392.288605 0.0106 BFGS: 80 01:20:36 -1392.288666 0.0164 BFGS: 81 01:20:36 -1392.289091 0.0256 BFGS: 82 01:20:36 -1392.288523 0.0352 BFGS: 83 01:20:36 -1392.286633 0.0457 BFGS: 84 01:20:36 -1392.286350 0.0583 BFGS: 85 01:20:36 -1392.286843 0.0720 BFGS: 86 01:20:36 -1392.286783 0.0849 BFGS: 87 01:20:36 -1392.286798 0.0952 BFGS: 88 01:20:37 -1392.288325 0.1062 BFGS: 89 01:20:37 -1392.289017 0.1062 BFGS: 90 01:20:37 -1392.294296 0.1259 BFGS: 91 01:20:37 -1392.297050 0.1122 BFGS: 92 01:20:37 -1392.304044 0.1413 BFGS: 93 01:20:37 -1392.306896 0.1299 BFGS: 94 01:20:37 -1392.317000 0.1267 BFGS: 95 01:20:37 -1392.326603 0.1115 BFGS: 96 01:20:37 -1392.337072 0.1220 BFGS: 97 01:20:37 -1392.344878 0.1005 BFGS: 98 01:20:37 -1392.352848 0.1007 BFGS: 99 01:20:37 -1392.359706 0.0851 BFGS: 100 01:20:37 -1392.365660 0.0753 BFGS: 101 01:20:37 -1392.370080 0.0597 BFGS: 102 01:20:38 -1392.373862 0.0510 BFGS: 103 01:20:38 -1392.378827 0.0421 BFGS: 104 01:20:38 -1392.379975 0.0406 BFGS: 105 01:20:38 -1392.380262 0.0343 BFGS: 106 01:20:38 -1392.380493 0.0348 BFGS: 107 01:20:38 -1392.381026 0.0423 BFGS: 108 01:20:38 -1392.382879 0.0460 BFGS: 109 01:20:38 -1392.385065 0.0581 BFGS: 110 01:20:38 -1392.388258 0.0845 BFGS: 111 01:20:38 -1392.395127 0.1030 BFGS: 112 01:20:38 -1392.400847 0.1153 BFGS: 113 01:20:38 -1392.405305 0.1223 BFGS: 114 01:20:38 -1392.408766 0.1261 BFGS: 115 01:20:39 -1392.416413 0.1276 BFGS: 116 01:20:39 -1392.421152 0.1276 BFGS: 117 01:20:39 -1392.428624 0.1262 BFGS: 118 01:20:39 -1392.434652 0.1237 BFGS: 119 01:20:39 -1392.439039 0.1210 BFGS: 120 01:20:39 -1392.443264 0.1169 BFGS: 121 01:20:39 -1392.448735 0.1125 BFGS: 122 01:20:39 -1392.452680 0.1075 BFGS: 123 01:20:39 -1392.459103 0.1023 BFGS: 124 01:20:39 -1392.465148 0.0967 BFGS: 125 01:20:39 -1392.468270 0.0913 BFGS: 126 01:20:39 -1392.475942 0.0850 BFGS: 127 01:20:40 -1392.482528 0.0797 BFGS: 128 01:20:40 -1392.486492 0.0733 BFGS: 129 01:20:40 -1392.490912 0.0665 BFGS: 130 01:20:40 -1392.492479 0.0601 BFGS: 131 01:20:40 -1392.494389 0.0525 BFGS: 132 01:20:40 -1392.498081 0.0462 BFGS: 133 01:20:40 -1392.500112 0.0379 BFGS: 134 01:20:40 -1392.501255 0.0317 BFGS: 135 01:20:40 -1392.504679 0.0223 BFGS: 136 01:20:40 -1392.507448 0.0164 BFGS: 137 01:20:40 -1392.510260 0.0057 BFGS: 138 01:20:40 -1392.510357 0.0036 BFGS: 139 01:20:41 -1392.510309 0.0016 BFGS: 140 01:20:41 -1392.510324 0.0008 BFGS: 141 01:20:41 -1392.510325 0.0006 BFGS: 142 01:20:41 -1392.510331 0.0002 BFGS: 143 01:20:41 -1392.510315 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BFGS: 1941 01:21:28 -1392.510310 0.0000 BFGS: 1942 01:21:28 -1392.510316 0.0000 BFGS: 1943 01:21:28 -1392.510306 0.0000 BFGS: 1944 01:21:28 -1392.510312 0.0000 BFGS: 1945 01:21:28 -1392.510310 0.0000 BFGS: 1946 01:21:28 -1392.510311 0.0000 BFGS: 1947 01:21:28 -1392.510314 0.0000 BFGS: 1948 01:21:28 -1392.510308 0.0000 BFGS: 1949 01:21:28 -1392.510313 0.0000 BFGS: 1950 01:21:28 -1392.510309 0.0000 BFGS: 1951 01:21:28 -1392.510313 0.0000 BFGS: 1952 01:21:28 -1392.510311 0.0000 BFGS: 1953 01:21:28 -1392.510311 0.0000 BFGS: 1954 01:21:28 -1392.510311 0.0000 BFGS: 1955 01:21:28 -1392.510993 0.0003 BFGS: 1956 01:21:28 -1392.510318 0.0000 BFGS: 1957 01:21:28 -1392.510309 0.0000 BFGS: 1958 01:21:28 -1392.510312 0.0000 BFGS: 1959 01:21:28 -1392.510310 0.0000 BFGS: 1960 01:21:28 -1392.510315 0.0000 BFGS: 1961 01:21:28 -1392.510308 0.0000 BFGS: 1962 01:21:28 -1392.510312 0.0000 BFGS: 1963 01:21:28 -1392.510307 0.0000 BFGS: 1964 01:21:28 -1392.510318 0.0000 BFGS: 1965 01:21:28 -1392.510307 0.0000 BFGS: 1966 01:21:28 -1392.510312 0.0000 BFGS: 1967 01:21:28 -1392.510308 0.0000 BFGS: 1968 01:21:28 -1392.510311 0.0000 BFGS: 1969 01:21:28 -1392.510315 0.0000 BFGS: 1970 01:21:28 -1392.510310 0.0000 BFGS: 1971 01:21:28 -1392.510311 0.0000 BFGS: 1972 01:21:28 -1392.510308 0.0000 BFGS: 1973 01:21:28 -1392.510317 0.0000 BFGS: 1974 01:21:28 -1392.510310 0.0000 BFGS: 1975 01:21:28 -1392.510308 0.0000 BFGS: 1976 01:21:28 -1392.510313 0.0000 BFGS: 1977 01:21:28 -1392.510309 0.0000 BFGS: 1978 01:21:28 -1392.510312 0.0000 BFGS: 1979 01:21:28 -1392.510312 0.0000 BFGS: 1980 01:21:28 -1392.510310 0.0000 BFGS: 1981 01:21:28 -1392.510311 0.0000 BFGS: 1982 01:21:28 -1392.510312 0.0000 BFGS: 1983 01:21:28 -1392.510310 0.0000 BFGS: 1984 01:21:28 -1392.510312 0.0000 BFGS: 1985 01:21:28 -1392.510310 0.0000 BFGS: 1986 01:21:28 -1392.510311 0.0000 BFGS: 1987 01:21:29 -1392.510312 0.0000 BFGS: 1988 01:21:29 -1392.510312 0.0000 BFGS: 1989 01:21:29 -1392.510309 0.0000 BFGS: 1990 01:21:29 -1392.510315 0.0000 BFGS: 1991 01:21:29 -1392.510308 0.0000 BFGS: 1992 01:21:29 -1392.510314 0.0000 BFGS: 1993 01:21:29 -1392.510306 0.0000 BFGS: 1994 01:21:29 -1392.510319 0.0000 BFGS: 1995 01:21:29 -1392.510308 0.0000 BFGS: 1996 01:21:29 -1392.510310 0.0000 BFGS: 1997 01:21:29 -1392.510309 0.0000 BFGS: 1998 01:21:29 -1392.510316 0.0000 BFGS: 1999 01:21:29 -1392.510309 0.0000 BFGS: 2000 01:21:29 -1392.510313 0.0000 BFGS: 2001 01:21:29 -1392.510306 0.0000 BFGS: 2002 01:21:29 -1392.510314 0.0000 BFGS: 2003 01:21:29 -1392.510315 0.0000 BFGS: 2004 01:21:29 -1392.510309 0.0000 BFGS: 2005 01:21:29 -1392.510308 0.0000 BFGS: 2006 01:21:29 -1392.510311 0.0000 BFGS: 2007 01:21:29 -1392.510317 0.0000 BFGS: 2008 01:21:29 -1392.510306 0.0000 BFGS: 2009 01:21:29 -1392.510314 0.0000 BFGS: 2010 01:21:29 -1392.510309 0.0000 BFGS: 2011 01:21:29 -1392.510318 0.0000 BFGS: 2012 01:21:29 -1392.510307 0.0000 BFGS: 2013 01:21:29 -1392.510311 0.0000 BFGS: 2014 01:21:29 -1392.510310 0.0000 BFGS: 2015 01:21:29 -1392.510314 0.0000 BFGS: 2016 01:21:29 -1392.510311 0.0000 BFGS: 2017 01:21:29 -1392.510312 0.0000 BFGS: 2018 01:21:29 -1392.510310 0.0000 BFGS: 2019 01:21:29 -1392.510312 0.0000 BFGS: 2020 01:21:29 -1392.510314 0.0000 BFGS: 2021 01:21:29 -1392.510998 0.0003 BFGS: 2022 01:21:29 -1392.510312 0.0000 BFGS: 2023 01:21:29 -1392.510309 0.0000 BFGS: 2024 01:21:29 -1392.510315 0.0000 BFGS: 2025 01:21:29 -1392.510311 0.0000 BFGS: 2026 01:21:29 -1392.510312 0.0000 BFGS: 2027 01:21:29 -1392.510309 0.0000 BFGS: 2028 01:21:29 -1392.510316 0.0000 BFGS: 2029 01:21:29 -1392.510310 0.0000 BFGS: 2030 01:21:29 -1392.510311 0.0000 BFGS: 2031 01:21:29 -1392.510309 0.0000 BFGS: 2032 01:21:29 -1392.510318 0.0000 BFGS: 2033 01:21:29 -1392.510308 0.0000 BFGS: 2034 01:21:29 -1392.510310 0.0000 BFGS: 2035 01:21:29 -1392.510312 0.0000 BFGS: 2036 01:21:30 -1392.510316 0.0000 BFGS: 2037 01:21:30 -1392.510311 0.0000 BFGS: 2038 01:21:30 -1392.510306 0.0000 BFGS: 2039 01:21:30 -1392.510314 0.0000 BFGS: 2040 01:21:30 -1392.510315 0.0000 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BFGS: 2091 01:21:31 -1392.510311 0.0000 BFGS: 2092 01:21:31 -1392.510308 0.0000 BFGS: 2093 01:21:31 -1392.510319 0.0000 BFGS: 2094 01:21:31 -1392.510310 0.0000 BFGS: 2095 01:21:31 -1392.510310 0.0000 BFGS: 2096 01:21:31 -1392.510312 0.0000 BFGS: 2097 01:21:31 -1392.510316 0.0000 BFGS: 2098 01:21:31 -1392.510313 0.0000 BFGS: 2099 01:21:31 -1392.510308 0.0000 BFGS: 2100 01:21:31 -1392.510313 0.0000 BFGS: 2101 01:21:31 -1392.510317 0.0000 BFGS: 2102 01:21:31 -1392.510310 0.0000 BFGS: 2103 01:21:31 -1392.510312 0.0000 BFGS: 2104 01:21:31 -1392.511000 0.0003 BFGS: 2105 01:21:31 -1392.510314 0.0000 BFGS: 2106 01:21:31 -1392.510316 0.0000 BFGS: 2107 01:21:31 -1392.510309 0.0000 BFGS: 2108 01:21:31 -1392.510316 0.0000 BFGS: 2109 01:21:31 -1392.510312 0.0000 BFGS: 2110 01:21:31 -1392.510309 0.0000 BFGS: 2111 01:21:31 -1392.510319 0.0000 BFGS: 2112 01:21:31 -1392.510309 0.0000 BFGS: 2113 01:21:31 -1392.510313 0.0000 BFGS: 2114 01:21:31 -1392.510310 0.0000 BFGS: 2115 01:21:31 -1392.510316 0.0000 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BFGS: 9591 01:27:47 -1392.510321 0.0000 BFGS: 9592 01:27:47 -1392.510321 0.0000 BFGS: 9593 01:27:47 -1392.510321 0.0000 BFGS: 9594 01:27:47 -1392.510316 0.0000 BFGS: 9595 01:27:47 -1392.510323 0.0000 BFGS: 9596 01:27:47 -1392.510318 0.0000 BFGS: 9597 01:27:47 -1392.510323 0.0000 BFGS: 9598 01:27:48 -1392.510317 0.0000 BFGS: 9599 01:27:48 -1392.510321 0.0000 BFGS: 9600 01:27:48 -1392.510319 0.0000 BFGS: 9601 01:27:48 -1392.510321 0.0000 BFGS: 9602 01:27:48 -1392.510320 0.0000 BFGS: 9603 01:27:48 -1392.510319 0.0000 BFGS: 9604 01:27:48 -1392.510318 0.0000 BFGS: 9605 01:27:48 -1392.510321 0.0000 BFGS: 9606 01:27:48 -1392.510317 0.0000 BFGS: 9607 01:27:48 -1392.510323 0.0000 BFGS: 9608 01:27:48 -1392.510318 0.0000 BFGS: 9609 01:27:48 -1392.510321 0.0000 BFGS: 9610 01:27:48 -1392.510319 0.0000 BFGS: 9611 01:27:48 -1392.510321 0.0000 BFGS: 9612 01:27:49 -1392.510315 0.0000 BFGS: 9613 01:27:49 -1392.510321 0.0000 BFGS: 9614 01:27:49 -1392.510322 0.0000 BFGS: 9615 01:27:49 -1392.510319 0.0000 BFGS: 9616 01:27:49 -1392.510320 0.0000 BFGS: 9617 01:27:49 -1392.510317 0.0000 BFGS: 9618 01:27:49 -1392.510319 0.0000 BFGS: 9619 01:27:49 -1392.510321 0.0000 BFGS: 9620 01:27:49 -1392.510320 0.0000 BFGS: 9621 01:27:49 -1392.510323 0.0000 BFGS: 9622 01:27:49 -1392.510319 0.0000 BFGS: 9623 01:27:49 -1392.510317 0.0000 BFGS: 9624 01:27:49 -1392.511009 0.0003 BFGS: 9625 01:27:50 -1392.510319 0.0000 BFGS: 9626 01:27:50 -1392.510323 0.0000 BFGS: 9627 01:27:50 -1392.510319 0.0000 BFGS: 9628 01:27:50 -1392.510319 0.0000 BFGS: 9629 01:27:50 -1392.510321 0.0000 BFGS: 9630 01:27:50 -1392.510321 0.0000 BFGS: 9631 01:27:50 -1392.510319 0.0000 BFGS: 9632 01:27:50 -1392.510320 0.0000 BFGS: 9633 01:27:50 -1392.510318 0.0000 BFGS: 9634 01:27:50 -1392.510321 0.0000 BFGS: 9635 01:27:50 -1392.510318 0.0000 BFGS: 9636 01:27:50 -1392.510321 0.0000 BFGS: 9637 01:27:50 -1392.510319 0.0000 BFGS: 9638 01:27:51 -1392.510322 0.0000 BFGS: 9639 01:27:51 -1392.510320 0.0000 BFGS: 9640 01:27:51 -1392.510318 0.0000 BFGS: 9641 01:27:51 -1392.510322 0.0000 BFGS: 9642 01:27:51 -1392.510318 0.0000 BFGS: 9643 01:27:51 -1392.510323 0.0000 BFGS: 9644 01:27:51 -1392.510316 0.0000 BFGS: 9645 01:27:51 -1392.510318 0.0000 BFGS: 9646 01:27:51 -1392.510322 0.0000 BFGS: 9647 01:27:51 -1392.510320 0.0000 BFGS: 9648 01:27:51 -1392.510318 0.0000 BFGS: 9649 01:27:51 -1392.510323 0.0000 BFGS: 9650 01:27:51 -1392.510316 0.0000 BFGS: 9651 01:27:51 -1392.510321 0.0000 BFGS: 9652 01:27:51 -1392.510321 0.0000 BFGS: 9653 01:27:51 -1392.510319 0.0000 BFGS: 9654 01:27:51 -1392.510323 0.0000 BFGS: 9655 01:27:51 -1392.510318 0.0000 BFGS: 9656 01:27:51 -1392.510321 0.0000 BFGS: 9657 01:27:51 -1392.510316 0.0000 BFGS: 9658 01:27:51 -1392.510322 0.0000 BFGS: 9659 01:27:52 -1392.510320 0.0000 BFGS: 9660 01:27:52 -1392.510321 0.0000 BFGS: 9661 01:27:52 -1392.510321 0.0000 BFGS: 9662 01:27:52 -1392.510318 0.0000 BFGS: 9663 01:27:52 -1392.510318 0.0000 BFGS: 9664 01:27:52 -1392.510321 0.0000 BFGS: 9665 01:27:52 -1392.510317 0.0000 BFGS: 9666 01:27:52 -1392.510323 0.0000 BFGS: 9667 01:27:52 -1392.510321 0.0000 BFGS: 9668 01:27:52 -1392.510317 0.0000 BFGS: 9669 01:27:52 -1392.510322 0.0000 BFGS: 9670 01:27:52 -1392.510319 0.0000 BFGS: 9671 01:27:52 -1392.510320 0.0000 BFGS: 9672 01:27:52 -1392.510322 0.0000 BFGS: 9673 01:27:52 -1392.510317 0.0000 BFGS: 9674 01:27:52 -1392.510324 0.0000 BFGS: 9675 01:27:52 -1392.510319 0.0000 BFGS: 9676 01:27:52 -1392.510318 0.0000 BFGS: 9677 01:27:52 -1392.510318 0.0000 BFGS: 9678 01:27:52 -1392.510321 0.0000 BFGS: 9679 01:27:52 -1392.510319 0.0000 BFGS: 9680 01:27:52 -1392.510323 0.0000 BFGS: 9681 01:27:52 -1392.510317 0.0000 BFGS: 9682 01:27:52 -1392.510322 0.0000 BFGS: 9683 01:27:52 -1392.510321 0.0000 BFGS: 9684 01:27:52 -1392.511005 0.0003 BFGS: 9685 01:27:52 -1392.511009 0.0003 BFGS: 9686 01:27:52 -1392.510322 0.0000 BFGS: 9687 01:27:52 -1392.510317 0.0000 BFGS: 9688 01:27:52 -1392.510319 0.0000 BFGS: 9689 01:27:52 -1392.511010 0.0003 BFGS: 9690 01:27:52 -1392.510320 0.0000 BFGS: 9691 01:27:52 -1392.510323 0.0000 BFGS: 9692 01:27:52 -1392.510319 0.0000 BFGS: 9693 01:27:52 -1392.510320 0.0000 BFGS: 9694 01:27:52 -1392.510320 0.0000 BFGS: 9695 01:27:52 -1392.510320 0.0000 BFGS: 9696 01:27:52 -1392.510321 0.0000 BFGS: 9697 01:27:52 -1392.510318 0.0000 BFGS: 9698 01:27:52 -1392.510323 0.0000 BFGS: 9699 01:27:52 -1392.510320 0.0000 BFGS: 9700 01:27:53 -1392.511008 0.0003 BFGS: 9701 01:27:53 -1392.510321 0.0000 BFGS: 9702 01:27:53 -1392.511006 0.0003 BFGS: 9703 01:27:53 -1392.510320 0.0000 BFGS: 9704 01:27:53 -1392.510320 0.0000 BFGS: 9705 01:27:53 -1392.510322 0.0000 BFGS: 9706 01:27:53 -1392.510319 0.0000 BFGS: 9707 01:27:53 -1392.510322 0.0000 BFGS: 9708 01:27:53 -1392.510321 0.0000 BFGS: 9709 01:27:53 -1392.510318 0.0000 BFGS: 9710 01:27:53 -1392.510322 0.0000 BFGS: 9711 01:27:53 -1392.510318 0.0000 BFGS: 9712 01:27:53 -1392.510318 0.0000 BFGS: 9713 01:27:53 -1392.510321 0.0000 BFGS: 9714 01:27:53 -1392.510320 0.0000 BFGS: 9715 01:27:53 -1392.510324 0.0000 BFGS: 9716 01:27:53 -1392.510319 0.0000 BFGS: 9717 01:27:53 -1392.510322 0.0000 BFGS: 9718 01:27:53 -1392.511003 0.0003 BFGS: 9719 01:27:53 -1392.510323 0.0000 BFGS: 9720 01:27:53 -1392.510321 0.0000 BFGS: 9721 01:27:53 -1392.510321 0.0000 BFGS: 9722 01:27:53 -1392.510321 0.0000 BFGS: 9723 01:27:53 -1392.510318 0.0000 BFGS: 9724 01:27:53 -1392.510322 0.0000 BFGS: 9725 01:27:53 -1392.510317 0.0000 BFGS: 9726 01:27:53 -1392.510318 0.0000 BFGS: 9727 01:27:53 -1392.510324 0.0000 BFGS: 9728 01:27:53 -1392.510321 0.0000 BFGS: 9729 01:27:53 -1392.510319 0.0000 BFGS: 9730 01:27:53 -1392.510323 0.0000 BFGS: 9731 01:27:53 -1392.510319 0.0000 BFGS: 9732 01:27:53 -1392.510321 0.0000 BFGS: 9733 01:27:53 -1392.510320 0.0000 BFGS: 9734 01:27:53 -1392.510319 0.0000 BFGS: 9735 01:27:53 -1392.510323 0.0000 BFGS: 9736 01:27:53 -1392.510317 0.0000 BFGS: 9737 01:27:53 -1392.510322 0.0000 BFGS: 9738 01:27:53 -1392.510318 0.0000 BFGS: 9739 01:27:53 -1392.510318 0.0000 BFGS: 9740 01:27:53 -1392.510321 0.0000 BFGS: 9741 01:27:53 -1392.510319 0.0000 BFGS: 9742 01:27:53 -1392.510324 0.0000 BFGS: 9743 01:27:53 -1392.511005 0.0003 BFGS: 9744 01:27:53 -1392.510322 0.0000 BFGS: 9745 01:27:53 -1392.510319 0.0000 BFGS: 9746 01:27:53 -1392.510320 0.0000 BFGS: 9747 01:27:54 -1392.510322 0.0000 BFGS: 9748 01:27:54 -1392.510318 0.0000 BFGS: 9749 01:27:54 -1392.510322 0.0000 BFGS: 9750 01:27:54 -1392.510321 0.0000 BFGS: 9751 01:27:54 -1392.510319 0.0000 BFGS: 9752 01:27:54 -1392.510321 0.0000 BFGS: 9753 01:27:54 -1392.510318 0.0000 BFGS: 9754 01:27:54 -1392.510322 0.0000 BFGS: 9755 01:27:54 -1392.510317 0.0000 BFGS: 9756 01:27:54 -1392.510320 0.0000 BFGS: 9757 01:27:54 -1392.510324 0.0000 BFGS: 9758 01:27:54 -1392.510319 0.0000 BFGS: 9759 01:27:54 -1392.510322 0.0000 BFGS: 9760 01:27:54 -1392.510318 0.0000 BFGS: 9761 01:27:54 -1392.510317 0.0000 BFGS: 9762 01:27:54 -1392.511010 0.0003 BFGS: 9763 01:27:54 -1392.510318 0.0000 BFGS: 9764 01:27:54 -1392.510319 0.0000 BFGS: 9765 01:27:54 -1392.510323 0.0000 BFGS: 9766 01:27:54 -1392.510315 0.0000 BFGS: 9767 01:27:54 -1392.510320 0.0000 BFGS: 9768 01:27:54 -1392.510319 0.0000 BFGS: 9769 01:27:54 -1392.510321 0.0000 BFGS: 9770 01:27:54 -1392.510318 0.0000 BFGS: 9771 01:27:54 -1392.510316 0.0000 BFGS: 9772 01:27:54 -1392.510323 0.0000 BFGS: 9773 01:27:54 -1392.510319 0.0000 BFGS: 9774 01:27:54 -1392.510320 0.0000 BFGS: 9775 01:27:54 -1392.510314 0.0000 BFGS: 9776 01:27:54 -1392.510323 0.0000 BFGS: 9777 01:27:54 -1392.510320 0.0000 BFGS: 9778 01:27:54 -1392.510318 0.0000 BFGS: 9779 01:27:54 -1392.510317 0.0000 BFGS: 9780 01:27:54 -1392.510320 0.0000 BFGS: 9781 01:27:54 -1392.510319 0.0000 BFGS: 9782 01:27:54 -1392.510318 0.0000 BFGS: 9783 01:27:54 -1392.510318 0.0000 BFGS: 9784 01:27:54 -1392.510323 0.0000 BFGS: 9785 01:27:55 -1392.510319 0.0000 BFGS: 9786 01:27:55 -1392.510318 0.0000 BFGS: 9787 01:27:55 -1392.510318 0.0000 BFGS: 9788 01:27:55 -1392.510320 0.0000 BFGS: 9789 01:27:55 -1392.510318 0.0000 BFGS: 9790 01:27:55 -1392.510318 0.0000 BFGS: 9791 01:27:55 -1392.510323 0.0000 BFGS: 9792 01:27:55 -1392.510315 0.0000 BFGS: 9793 01:27:55 -1392.510319 0.0000 BFGS: 9794 01:27:55 -1392.510321 0.0000 BFGS: 9795 01:27:55 -1392.510321 0.0000 BFGS: 9796 01:27:55 -1392.510319 0.0000 BFGS: 9797 01:27:55 -1392.510318 0.0000 BFGS: 9798 01:27:55 -1392.510316 0.0000 BFGS: 9799 01:27:55 -1392.510323 0.0000 BFGS: 9800 01:27:55 -1392.510318 0.0000 BFGS: 9801 01:27:55 -1392.510315 0.0000 BFGS: 9802 01:27:55 -1392.510320 0.0000 BFGS: 9803 01:27:55 -1392.510319 0.0000 BFGS: 9804 01:27:55 -1392.510316 0.0000 BFGS: 9805 01:27:55 -1392.510320 0.0000 BFGS: 9806 01:27:55 -1392.510318 0.0000 BFGS: 9807 01:27:55 -1392.511004 0.0003 BFGS: 9808 01:27:55 -1392.510322 0.0000 BFGS: 9809 01:27:55 -1392.510316 0.0000 BFGS: 9810 01:27:55 -1392.510320 0.0000 BFGS: 9811 01:27:56 -1392.510315 0.0000 BFGS: 9812 01:27:56 -1392.510323 0.0000 BFGS: 9813 01:27:56 -1392.510318 0.0000 BFGS: 9814 01:27:56 -1392.510316 0.0000 BFGS: 9815 01:27:56 -1392.510320 0.0000 BFGS: 9816 01:27:56 -1392.510319 0.0000 BFGS: 9817 01:27:56 -1392.510319 0.0000 BFGS: 9818 01:27:56 -1392.510318 0.0000 BFGS: 9819 01:27:56 -1392.510316 0.0000 BFGS: 9820 01:27:56 -1392.510320 0.0000 BFGS: 9821 01:27:56 -1392.510318 0.0000 BFGS: 9822 01:27:56 -1392.510318 0.0000 BFGS: 9823 01:27:56 -1392.510318 0.0000 BFGS: 9824 01:27:56 -1392.511005 0.0003 BFGS: 9825 01:27:56 -1392.510323 0.0000 BFGS: 9826 01:27:56 -1392.510316 0.0000 BFGS: 9827 01:27:56 -1392.510317 0.0000 BFGS: 9828 01:27:56 -1392.510320 0.0000 BFGS: 9829 01:27:56 -1392.511003 0.0003 BFGS: 9830 01:27:56 -1392.510322 0.0000 BFGS: 9831 01:27:56 -1392.510317 0.0000 BFGS: 9832 01:27:56 -1392.510319 0.0000 BFGS: 9833 01:27:56 -1392.510318 0.0000 BFGS: 9834 01:27:56 -1392.510318 0.0000 BFGS: 9835 01:27:56 -1392.510320 0.0000 BFGS: 9836 01:27:56 -1392.510317 0.0000 BFGS: 9837 01:27:56 -1392.510322 0.0000 BFGS: 9838 01:27:56 -1392.510319 0.0000 BFGS: 9839 01:27:56 -1392.510318 0.0000 BFGS: 9840 01:27:56 -1392.510317 0.0000 BFGS: 9841 01:27:56 -1392.510320 0.0000 BFGS: 9842 01:27:56 -1392.510318 0.0000 BFGS: 9843 01:27:56 -1392.510320 0.0000 BFGS: 9844 01:27:56 -1392.510316 0.0000 BFGS: 9845 01:27:56 -1392.510322 0.0000 BFGS: 9846 01:27:57 -1392.510317 0.0000 BFGS: 9847 01:27:57 -1392.510319 0.0000 BFGS: 9848 01:27:57 -1392.510319 0.0000 BFGS: 9849 01:27:57 -1392.510322 0.0000 BFGS: 9850 01:27:57 -1392.510315 0.0000 BFGS: 9851 01:27:57 -1392.510320 0.0000 BFGS: 9852 01:27:57 -1392.510321 0.0000 BFGS: 9853 01:27:57 -1392.510318 0.0000 BFGS: 9854 01:27:57 -1392.510319 0.0000 BFGS: 9855 01:27:57 -1392.510318 0.0000 BFGS: 9856 01:27:57 -1392.510317 0.0000 BFGS: 9857 01:27:57 -1392.511008 0.0003 BFGS: 9858 01:27:57 -1392.510317 0.0000 BFGS: 9859 01:27:57 -1392.510321 0.0000 BFGS: 9860 01:27:57 -1392.510319 0.0000 BFGS: 9861 01:27:57 -1392.510317 0.0000 BFGS: 9862 01:27:57 -1392.510318 0.0000 BFGS: 9863 01:27:57 -1392.510322 0.0000 BFGS: 9864 01:27:57 -1392.510318 0.0000 BFGS: 9865 01:27:57 -1392.510320 0.0000 BFGS: 9866 01:27:57 -1392.510318 0.0000 BFGS: 9867 01:27:57 -1392.510321 0.0000 BFGS: 9868 01:27:57 -1392.510318 0.0000 BFGS: 9869 01:27:57 -1392.510320 0.0000 BFGS: 9870 01:27:57 -1392.510321 0.0000 BFGS: 9871 01:27:57 -1392.510318 0.0000 BFGS: 9872 01:27:57 -1392.510320 0.0000 BFGS: 9873 01:27:57 -1392.510318 0.0000 BFGS: 9874 01:27:57 -1392.510320 0.0000 BFGS: 9875 01:27:57 -1392.510318 0.0000 BFGS: 9876 01:27:57 -1392.510319 0.0000 BFGS: 9877 01:27:57 -1392.510320 0.0000 BFGS: 9878 01:27:57 -1392.510319 0.0000 BFGS: 9879 01:27:57 -1392.510320 0.0000 BFGS: 9880 01:27:58 -1392.510319 0.0000 BFGS: 9881 01:27:58 -1392.510322 0.0000 BFGS: 9882 01:27:58 -1392.510317 0.0000 BFGS: 9883 01:27:58 -1392.510317 0.0000 BFGS: 9884 01:27:58 -1392.510320 0.0000 BFGS: 9885 01:27:58 -1392.510322 0.0000 BFGS: 9886 01:27:58 -1392.510319 0.0000 BFGS: 9887 01:27:58 -1392.510316 0.0000 BFGS: 9888 01:27:58 -1392.510322 0.0000 BFGS: 9889 01:27:58 -1392.510320 0.0000 BFGS: 9890 01:27:58 -1392.510317 0.0000 BFGS: 9891 01:27:58 -1392.510320 0.0000 BFGS: 9892 01:27:58 -1392.510322 0.0000 BFGS: 9893 01:27:58 -1392.510317 0.0000 BFGS: 9894 01:27:58 -1392.510319 0.0000 BFGS: 9895 01:27:58 -1392.510321 0.0000 BFGS: 9896 01:27:58 -1392.511007 0.0003 BFGS: 9897 01:27:58 -1392.510317 0.0000 BFGS: 9898 01:27:58 -1392.511009 0.0003 BFGS: 9899 01:27:58 -1392.510319 0.0000 BFGS: 9900 01:27:58 -1392.510321 0.0000 BFGS: 9901 01:27:58 -1392.510318 0.0000 BFGS: 9902 01:27:58 -1392.510320 0.0000 BFGS: 9903 01:27:58 -1392.510321 0.0000 BFGS: 9904 01:27:58 -1392.510319 0.0000 BFGS: 9905 01:27:58 -1392.510318 0.0000 BFGS: 9906 01:27:58 -1392.510319 0.0000 BFGS: 9907 01:27:58 -1392.510320 0.0000 BFGS: 9908 01:27:58 -1392.510321 0.0000 BFGS: 9909 01:27:58 -1392.510321 0.0000 BFGS: 9910 01:27:58 -1392.510317 0.0000 BFGS: 9911 01:27:58 -1392.510318 0.0000 BFGS: 9912 01:27:58 -1392.510319 0.0000 BFGS: 9913 01:27:58 -1392.510322 0.0000 BFGS: 9914 01:27:58 -1392.510319 0.0000 BFGS: 9915 01:27:58 -1392.510321 0.0000 BFGS: 9916 01:27:58 -1392.510318 0.0000 BFGS: 9917 01:27:58 -1392.510320 0.0000 BFGS: 9918 01:27:58 -1392.510319 0.0000 BFGS: 9919 01:27:58 -1392.510323 0.0000 BFGS: 9920 01:27:58 -1392.510319 0.0000 BFGS: 9921 01:27:58 -1392.510319 0.0000 BFGS: 9922 01:27:58 -1392.510316 0.0000 BFGS: 9923 01:27:58 -1392.510320 0.0000 BFGS: 9924 01:27:59 -1392.510323 0.0000 BFGS: 9925 01:27:59 -1392.510320 0.0000 BFGS: 9926 01:27:59 -1392.510319 0.0000 BFGS: 9927 01:27:59 -1392.510322 0.0000 BFGS: 9928 01:27:59 -1392.510316 0.0000 BFGS: 9929 01:27:59 -1392.510320 0.0000 BFGS: 9930 01:27:59 -1392.510321 0.0000 BFGS: 9931 01:27:59 -1392.510320 0.0000 BFGS: 9932 01:27:59 -1392.510320 0.0000 BFGS: 9933 01:27:59 -1392.510321 0.0000 BFGS: 9934 01:27:59 -1392.510317 0.0000 BFGS: 9935 01:27:59 -1392.510318 0.0000 BFGS: 9936 01:27:59 -1392.510323 0.0000 BFGS: 9937 01:27:59 -1392.510320 0.0000 BFGS: 9938 01:27:59 -1392.510320 0.0000 BFGS: 9939 01:27:59 -1392.510322 0.0000 BFGS: 9940 01:27:59 -1392.510315 0.0000 BFGS: 9941 01:27:59 -1392.510320 0.0000 BFGS: 9942 01:27:59 -1392.510323 0.0000 BFGS: 9943 01:27:59 -1392.510320 0.0000 BFGS: 9944 01:27:59 -1392.510319 0.0000 BFGS: 9945 01:27:59 -1392.510321 0.0000 BFGS: 9946 01:27:59 -1392.510317 0.0000 BFGS: 9947 01:27:59 -1392.510320 0.0000 BFGS: 9948 01:27:59 -1392.510321 0.0000 BFGS: 9949 01:27:59 -1392.511008 0.0003 BFGS: 9950 01:27:59 -1392.510319 0.0000 BFGS: 9951 01:27:59 -1392.510321 0.0000 BFGS: 9952 01:27:59 -1392.510318 0.0000 BFGS: 9953 01:27:59 -1392.510320 0.0000 BFGS: 9954 01:27:59 -1392.510321 0.0000 BFGS: 9955 01:27:59 -1392.510320 0.0000 BFGS: 9956 01:27:59 -1392.510319 0.0000 BFGS: 9957 01:27:59 -1392.510319 0.0000 BFGS: 9958 01:27:59 -1392.510319 0.0000 BFGS: 9959 01:27:59 -1392.510321 0.0000 BFGS: 9960 01:27:59 -1392.510320 0.0000 BFGS: 9961 01:27:59 -1392.510318 0.0000 BFGS: 9962 01:27:59 -1392.510322 0.0000 BFGS: 9963 01:27:59 -1392.510320 0.0000 BFGS: 9964 01:27:59 -1392.510320 0.0000 BFGS: 9965 01:27:59 -1392.510323 0.0000 BFGS: 9966 01:27:59 -1392.510319 0.0000 BFGS: 9967 01:27:59 -1392.510319 0.0000 BFGS: 9968 01:27:59 -1392.510319 0.0000 BFGS: 9969 01:27:59 -1392.510318 0.0000 BFGS: 9970 01:27:59 -1392.510322 0.0000 BFGS: 9971 01:27:59 -1392.510317 0.0000 BFGS: 9972 01:27:59 -1392.510321 0.0000 BFGS: 9973 01:27:59 -1392.510323 0.0000 BFGS: 9974 01:28:00 -1392.510320 0.0000 BFGS: 9975 01:28:00 -1392.511010 0.0003 BFGS: 9976 01:28:00 -1392.510319 0.0000 BFGS: 9977 01:28:00 -1392.510321 0.0000 BFGS: 9978 01:28:00 -1392.510320 0.0000 BFGS: 9979 01:28:00 -1392.510320 0.0000 BFGS: 9980 01:28:00 -1392.510322 0.0000 BFGS: 9981 01:28:00 -1392.510320 0.0000 BFGS: 9982 01:28:00 -1392.510319 0.0000 BFGS: 9983 01:28:00 -1392.510320 0.0000 BFGS: 9984 01:28:00 -1392.510321 0.0000 BFGS: 9985 01:28:00 -1392.510320 0.0000 BFGS: 9986 01:28:00 -1392.510323 0.0000 BFGS: 9987 01:28:00 -1392.510316 0.0000 BFGS: 9988 01:28:00 -1392.510322 0.0000 BFGS: 9989 01:28:00 -1392.511008 0.0003 BFGS: 9990 01:28:00 -1392.510321 0.0000 BFGS: 9991 01:28:00 -1392.510321 0.0000 BFGS: 9992 01:28:00 -1392.510319 0.0000 BFGS: 9993 01:28:00 -1392.510321 0.0000 BFGS: 9994 01:28:00 -1392.510320 0.0000 BFGS: 9995 01:28:00 -1392.510320 0.0000 BFGS: 9996 01:28:00 -1392.511010 0.0003 BFGS: 9997 01:28:00 -1392.510317 0.0000 BFGS: 9998 01:28:00 -1392.510322 0.0000 BFGS: 9999 01:28:00 -1392.510320 0.0000 BFGS: 10000 01:28:00 -1392.510320 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0792620872094664e-06 eV/Angstrom Maximum stress component: 3.4246782865277903e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 6.53834264e-01 3.67433414e-01] [6.20610360e-36 3.46165736e-01 8.67433414e-01] [5.00000000e-01 1.53834264e-01 3.67433414e-01] [5.00000000e-01 8.46165736e-01 8.67433414e-01] [7.21586918e-36 6.85462340e-01 8.69488188e-01] [0.00000000e+00 3.14537660e-01 3.69488188e-01] [5.00000000e-01 1.85462340e-01 8.69488188e-01] [5.00000000e-01 8.14537660e-01 3.69488188e-01] [7.28935228e-01 1.68883606e-02 3.89400149e-01] [2.71064772e-01 9.83111639e-01 8.89400149e-01] [7.28935228e-01 9.83111639e-01 8.89400149e-01] [2.71064772e-01 1.68883606e-02 3.89400149e-01] [2.28935228e-01 5.16888361e-01 3.89400149e-01] [7.71064772e-01 4.83111639e-01 8.89400149e-01] [2.28935228e-01 4.83111639e-01 8.89400149e-01] [7.71064772e-01 5.16888361e-01 3.89400149e-01] [7.66829688e-01 1.24095517e-01 7.42586111e-01] [2.33170312e-01 8.75904483e-01 2.42586111e-01] [7.66829688e-01 8.75904483e-01 2.42586111e-01] [2.33170312e-01 1.24095517e-01 7.42586111e-01] [2.66829688e-01 6.24095517e-01 7.42586111e-01] [7.33170312e-01 3.75904483e-01 2.42586111e-01] [2.66829688e-01 3.75904483e-01 2.42586111e-01] [7.33170312e-01 6.24095517e-01 7.42586111e-01] [5.96327000e-01 6.99874653e-02 6.96642077e-01] [4.03673000e-01 9.30012535e-01 1.96642077e-01] [5.96327000e-01 9.30012535e-01 1.96642077e-01] [4.03673000e-01 6.99874653e-02 6.96642077e-01] [9.63269998e-02 5.69987465e-01 6.96642077e-01] [9.03673000e-01 4.30012535e-01 1.96642077e-01] [9.63269998e-02 4.30012535e-01 1.96642077e-01] [9.03673000e-01 5.69987465e-01 6.96642077e-01] [2.31682979e-01 7.58285393e-01 5.61881530e-01] [7.68317021e-01 2.41714607e-01 6.18815300e-02] [2.31682979e-01 2.41714607e-01 6.18815300e-02] [7.68317021e-01 7.58285393e-01 5.61881530e-01] [7.31682979e-01 2.58285393e-01 5.61881530e-01] [2.68317021e-01 7.41714607e-01 6.18815300e-02] [7.31682979e-01 7.41714607e-01 6.18815300e-02] [2.68317021e-01 2.58285393e-01 5.61881530e-01] [5.95607862e-01 2.70286294e-01 2.07432304e-01] [4.04392138e-01 7.29713706e-01 7.07432304e-01] [5.95607862e-01 7.29713706e-01 7.07432304e-01] [4.04392138e-01 2.70286294e-01 2.07432304e-01] [9.56078623e-02 7.70286294e-01 2.07432304e-01] [9.04392138e-01 2.29713706e-01 7.07432304e-01] [9.56078623e-02 2.29713706e-01 7.07432304e-01] [9.04392138e-01 7.70286294e-01 2.07432304e-01] [0.00000000e+00 7.22569319e-01 1.57160026e-01] [0.00000000e+00 2.77430681e-01 6.57160026e-01] [5.00000000e-01 2.22569319e-01 1.57160026e-01] [5.00000000e-01 7.77430681e-01 6.57160026e-01] [6.24651930e-37 6.17658823e-01 6.56917703e-01] [0.00000000e+00 3.82341177e-01 1.56917703e-01] [5.00000000e-01 1.17658823e-01 6.56917703e-01] [5.00000000e-01 8.82341177e-01 1.56917703e-01] [7.08577745e-01 4.82111309e-02 6.78051642e-01] [2.91422255e-01 9.51788869e-01 1.78051642e-01] [7.08577745e-01 9.51788869e-01 1.78051642e-01] [2.91422255e-01 4.82111309e-02 6.78051642e-01] [2.08577745e-01 5.48211131e-01 6.78051642e-01] [7.91422255e-01 4.51788869e-01 1.78051642e-01] [2.08577745e-01 4.51788869e-01 1.78051642e-01] [7.91422255e-01 5.48211131e-01 6.78051642e-01] [2.94716589e-01 7.11571834e-01 7.73506517e-01] [7.05283411e-01 2.88428166e-01 2.73506517e-01] [2.94716589e-01 2.88428166e-01 2.73506517e-01] [7.05283411e-01 7.11571834e-01 7.73506517e-01] [7.94716589e-01 2.11571834e-01 7.73506517e-01] [2.05283411e-01 7.88428166e-01 2.73506517e-01] [7.94716589e-01 7.88428166e-01 2.73506517e-01] [2.05283411e-01 2.11571834e-01 7.73506517e-01]] cellpar = Cell([13.962826772263144, 17.6287878066716, 5.093707782716142]) forces = [[ 0.00000000e+00 1.99365521e-07 -2.18966125e-07] [ 0.00000000e+00 -1.99365521e-07 -2.18966125e-07] [ 0.00000000e+00 1.99365521e-07 -2.18966125e-07] [ 0.00000000e+00 -1.99365521e-07 -2.18966125e-07] [ 0.00000000e+00 6.24212271e-07 1.15292915e-07] [ 0.00000000e+00 -6.24212271e-07 1.15292915e-07] [ 0.00000000e+00 6.24212271e-07 1.15292915e-07] [ 0.00000000e+00 -6.24212271e-07 1.15292915e-07] [ 1.95993471e-07 1.10328737e-07 9.57413206e-08] [-1.95993471e-07 -1.10328737e-07 9.57413206e-08] [ 1.95993471e-07 -1.10328737e-07 9.57413206e-08] [-1.95993471e-07 1.10328737e-07 9.57413206e-08] [ 1.95993471e-07 1.10328737e-07 9.57413206e-08] [-1.95993471e-07 -1.10328737e-07 9.57413206e-08] [ 1.95993471e-07 -1.10328737e-07 9.57413206e-08] [-1.95993471e-07 1.10328737e-07 9.57413206e-08] [-1.75863085e-07 -9.09278160e-08 -6.59730377e-07] [ 1.75863085e-07 9.09278160e-08 -6.59730377e-07] [-1.75863085e-07 9.09278160e-08 -6.59730377e-07] [ 1.75863085e-07 -9.09278160e-08 -6.59730377e-07] [-1.75863085e-07 -9.09278160e-08 -6.59730377e-07] [ 1.75863085e-07 9.09278160e-08 -6.59730377e-07] [-1.75863085e-07 9.09278160e-08 -6.59730377e-07] [ 1.75863085e-07 -9.09278160e-08 -6.59730377e-07] [ 1.58180444e-07 2.09588986e-07 -6.26429789e-07] [-1.58180444e-07 -2.09588986e-07 -6.26429789e-07] [ 1.58180444e-07 -2.09588986e-07 -6.26429789e-07] [-1.58180444e-07 2.09588986e-07 -6.26429789e-07] [ 1.58180444e-07 2.09588986e-07 -6.26429789e-07] [-1.58180444e-07 -2.09588986e-07 -6.26429789e-07] [ 1.58180444e-07 -2.09588986e-07 -6.26429789e-07] [-1.58180444e-07 2.09588986e-07 -6.26429789e-07] [-8.71979405e-08 -3.56466706e-07 7.27680402e-07] [ 8.71979405e-08 3.56466706e-07 7.27680402e-07] [-8.71979405e-08 3.56466706e-07 7.27680402e-07] [ 8.71979405e-08 -3.56466706e-07 7.27680402e-07] [-8.71979405e-08 -3.56466706e-07 7.27680402e-07] [ 8.71979405e-08 3.56466706e-07 7.27680402e-07] [-8.71979405e-08 3.56466706e-07 7.27680402e-07] [ 8.71979405e-08 -3.56466706e-07 7.27680402e-07] [ 2.82188558e-07 -5.70616463e-07 -2.88695690e-07] [-2.82188558e-07 5.70616463e-07 -2.88695690e-07] [ 2.82188558e-07 5.70616463e-07 -2.88695690e-07] [-2.82188558e-07 -5.70616463e-07 -2.88695690e-07] [ 2.82188558e-07 -5.70616463e-07 -2.88695690e-07] [-2.82188558e-07 5.70616463e-07 -2.88695690e-07] [ 2.82188558e-07 5.70616463e-07 -2.88695690e-07] [-2.82188558e-07 -5.70616463e-07 -2.88695690e-07] [ 0.00000000e+00 6.72013969e-07 1.07926209e-06] [ 0.00000000e+00 -6.72013969e-07 1.07926209e-06] [ 0.00000000e+00 6.72013969e-07 1.07926209e-06] [ 0.00000000e+00 -6.72013969e-07 1.07926209e-06] [ 0.00000000e+00 6.08096163e-07 -2.31409298e-07] [ 0.00000000e+00 -6.08096163e-07 -2.31409298e-07] [ 0.00000000e+00 6.08096163e-07 -2.31409298e-07] [ 0.00000000e+00 -6.08096163e-07 -2.31409298e-07] [-4.96642131e-08 3.92702806e-07 2.78297972e-08] [ 4.96642131e-08 -3.92702806e-07 2.78297972e-08] [-4.96642131e-08 -3.92702806e-07 2.78297972e-08] [ 4.96642131e-08 3.92702806e-07 2.78297972e-08] [-4.96642131e-08 3.92702806e-07 2.78297972e-08] [ 4.96642131e-08 -3.92702806e-07 2.78297972e-08] [-4.96642131e-08 -3.92702806e-07 2.78297972e-08] [ 4.96642131e-08 3.92702806e-07 2.78297972e-08] [-1.72066898e-07 -1.59373791e-07 3.51514547e-07] [ 1.72066898e-07 1.59373791e-07 3.51514547e-07] [-1.72066898e-07 1.59373791e-07 3.51514547e-07] [ 1.72066898e-07 -1.59373791e-07 3.51514547e-07] [-1.72066898e-07 -1.59373791e-07 3.51514547e-07] [ 1.72066898e-07 1.59373791e-07 3.51514547e-07] [-1.72066898e-07 1.59373791e-07 3.51514547e-07] [ 1.72066898e-07 -1.59373791e-07 3.51514547e-07]] stress = [-1.41156565e-08 -3.03805213e-08 -3.42467829e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.340421111869553 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0