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_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 16:07:59 -469.500819 0.485685 BFGS: 1 16:07:59 -469.597922 0.389488 BFGS: 2 16:08:00 -469.798455 0.344625 BFGS: 3 16:08:00 -469.851811 0.331842 BFGS: 4 16:08:01 -469.885482 0.178747 BFGS: 5 16:08:02 -469.907807 0.241394 BFGS: 6 16:08:03 -469.936722 0.205393 BFGS: 7 16:08:04 -469.953710 0.197289 BFGS: 8 16:08:05 -469.972064 0.222758 BFGS: 9 16:08:07 -469.990100 0.249405 BFGS: 10 16:08:08 -470.004285 0.258768 BFGS: 11 16:08:10 -470.018341 0.264314 BFGS: 12 16:08:12 -470.033856 0.264701 BFGS: 13 16:08:14 -470.058019 0.329532 BFGS: 14 16:08:15 -470.081439 0.350757 BFGS: 15 16:08:16 -470.104142 0.296179 BFGS: 16 16:08:17 -470.122800 0.297592 BFGS: 17 16:08:18 -470.142797 0.297398 BFGS: 18 16:08:18 -470.163330 0.296570 BFGS: 19 16:08:19 -470.184519 0.291848 BFGS: 20 16:08:19 -470.206234 0.287356 BFGS: 21 16:08:20 -470.228679 0.284743 BFGS: 22 16:08:20 -470.251642 0.300509 BFGS: 23 16:08:21 -470.276010 0.302433 BFGS: 24 16:08:23 -470.299120 0.313058 BFGS: 25 16:08:23 -470.322398 0.319860 BFGS: 26 16:08:25 -470.345977 0.323129 BFGS: 27 16:08:27 -470.369542 0.323809 BFGS: 28 16:08:29 -470.393405 0.320617 BFGS: 29 16:08:31 -470.416517 0.316903 BFGS: 30 16:08:33 -470.439956 0.309231 BFGS: 31 16:08:35 -470.462618 0.300468 BFGS: 32 16:08:36 -470.485137 0.295239 BFGS: 33 16:08:37 -470.507146 0.280297 BFGS: 34 16:08:37 -470.528536 0.288666 BFGS: 35 16:08:38 -470.549403 0.260721 BFGS: 36 16:08:38 -470.569213 0.275472 BFGS: 37 16:08:40 -470.588551 0.226913 BFGS: 38 16:08:41 -470.606410 0.252916 BFGS: 39 16:08:43 -470.623820 0.193830 BFGS: 40 16:08:44 -470.639653 0.210696 BFGS: 41 16:08:44 -470.654814 0.162892 BFGS: 42 16:08:45 -470.668545 0.163782 BFGS: 43 16:08:45 -470.681373 0.124596 BFGS: 44 16:08:46 -470.692633 0.119898 BFGS: 45 16:08:46 -470.703583 0.090013 BFGS: 46 16:08:47 -470.713456 0.084552 BFGS: 47 16:08:48 -470.722285 0.088567 BFGS: 48 16:08:48 -470.730323 0.093329 BFGS: 49 16:08:50 -470.737571 0.105282 BFGS: 50 16:08:51 -470.744806 0.111317 BFGS: 51 16:08:53 -470.751673 0.121939 BFGS: 52 16:08:55 -470.760247 0.139734 BFGS: 53 16:08:56 -470.770994 0.139787 BFGS: 54 16:08:56 -470.779937 0.129442 BFGS: 55 16:08:57 -470.787291 0.156259 BFGS: 56 16:08:58 -470.794862 0.272634 BFGS: 57 16:08:59 -470.799610 0.146852 BFGS: 58 16:09:00 -470.803401 0.337979 BFGS: 59 16:09:01 -470.806730 0.150977 BFGS: 60 16:09:02 -470.810588 0.068697 BFGS: 61 16:09:03 -470.812620 0.110372 BFGS: 62 16:09:04 -470.814235 0.115556 BFGS: 63 16:09:05 -470.815935 0.092954 BFGS: 64 16:09:06 -470.818262 0.096462 BFGS: 65 16:09:07 -470.821157 0.103982 BFGS: 66 16:09:08 -470.824775 0.126252 BFGS: 67 16:09:09 -470.828567 0.085386 BFGS: 68 16:09:11 -470.831961 0.062606 BFGS: 69 16:09:12 -470.834310 0.072379 BFGS: 70 16:09:13 -470.835829 0.055187 BFGS: 71 16:09:15 -470.837005 0.042769 BFGS: 72 16:09:16 -470.838208 0.037264 BFGS: 73 16:09:17 -470.839042 0.046622 BFGS: 74 16:09:18 -470.839520 0.053358 BFGS: 75 16:09:19 -470.839704 0.040302 BFGS: 76 16:09:20 -470.840013 0.034748 BFGS: 77 16:09:21 -470.840398 0.038654 BFGS: 78 16:09:22 -470.841080 0.043046 BFGS: 79 16:09:23 -470.841811 0.042284 BFGS: 80 16:09:25 -470.842530 0.032036 BFGS: 81 16:09:26 -470.842928 0.031419 BFGS: 82 16:09:27 -470.843199 0.029856 BFGS: 83 16:09:28 -470.843441 0.029474 BFGS: 84 16:09:29 -470.843804 0.028261 BFGS: 85 16:09:30 -470.844262 0.027304 BFGS: 86 16:09:31 -470.844716 0.026107 BFGS: 87 16:09:32 -470.845139 0.026872 BFGS: 88 16:09:33 -470.845601 0.044960 BFGS: 89 16:09:34 -470.846150 0.063154 BFGS: 90 16:09:35 -470.846632 0.057487 BFGS: 91 16:09:36 -470.846976 0.029933 BFGS: 92 16:09:37 -470.847263 0.030975 BFGS: 93 16:09:38 -470.847740 0.048742 BFGS: 94 16:09:39 -470.848595 0.075274 BFGS: 95 16:09:40 -470.849841 0.075045 BFGS: 96 16:09:41 -470.850937 0.032818 BFGS: 97 16:09:42 -470.851679 0.023724 BFGS: 98 16:09:43 -470.852095 0.050105 BFGS: 99 16:09:44 -470.852569 0.056516 BFGS: 100 16:09:45 -470.852761 0.036197 BFGS: 101 16:09:46 -470.852949 0.011915 BFGS: 102 16:09:47 -470.853046 0.011930 BFGS: 103 16:09:48 -470.853187 0.021958 BFGS: 104 16:09:49 -470.853504 0.032278 BFGS: 105 16:09:50 -470.853984 0.035015 BFGS: 106 16:09:51 -470.854612 0.027213 BFGS: 107 16:09:52 -470.855213 0.035061 BFGS: 108 16:09:53 -470.855748 0.044271 BFGS: 109 16:09:54 -470.856270 0.046112 BFGS: 110 16:09:55 -470.856831 0.041740 BFGS: 111 16:09:56 -470.857336 0.025007 BFGS: 112 16:09:57 -470.857682 0.015104 BFGS: 113 16:09:58 -470.857867 0.014171 BFGS: 114 16:09:59 -470.857963 0.011249 BFGS: 115 16:10:00 -470.857967 0.005111 BFGS: 116 16:10:01 -470.857911 0.003387 BFGS: 117 16:10:02 -470.857869 0.003655 BFGS: 118 16:10:03 -470.857850 0.003780 BFGS: 119 16:10:04 -470.857837 0.003908 BFGS: 120 16:10:05 -470.857833 0.003926 BFGS: 121 16:10:06 -470.857848 0.003781 BFGS: 122 16:10:07 -470.857881 0.003435 BFGS: 123 16:10:07 -470.857913 0.003109 BFGS: 124 16:10:08 -470.857940 0.002950 BFGS: 125 16:10:08 -470.857967 0.005070 BFGS: 126 16:10:09 -470.857988 0.007962 BFGS: 127 16:10:10 -470.857981 0.008376 BFGS: 128 16:10:10 -470.857940 0.004780 BFGS: 129 16:10:10 -470.857900 0.002725 BFGS: 130 16:10:11 -470.857879 0.003512 BFGS: 131 16:10:11 -470.857867 0.007156 BFGS: 132 16:10:12 -470.857876 0.010421 BFGS: 133 16:10:12 -470.857925 0.010611 BFGS: 134 16:10:13 -470.857998 0.005844 BFGS: 135 16:10:13 -470.858038 0.001369 BFGS: 136 16:10:13 -470.858044 0.000070 BFGS: 137 16:10:14 -470.858043 0.000033 BFGS: 138 16:10:14 -470.858043 0.000011 BFGS: 139 16:10:15 -470.858043 0.000001 BFGS: 140 16:10:15 -470.858043 0.000001 BFGS: 141 16:10:15 -470.858043 0.000000 BFGS: 142 16:10:16 -470.858043 0.000001 BFGS: 143 16:10:16 -470.858043 0.000000 BFGS: 144 16:10:17 -470.858043 0.000001 BFGS: 145 16:10:17 -470.858043 0.000001 BFGS: 146 16:10:18 -470.858043 0.000000 BFGS: 147 16:10:18 -470.858043 0.000001 BFGS: 148 16:10:18 -470.858043 0.000001 BFGS: 149 16:10:19 -470.858043 0.000001 BFGS: 150 16:10:19 -470.858043 0.000000 BFGS: 151 16:10:20 -470.858043 0.000001 BFGS: 152 16:10:20 -470.858043 0.000001 BFGS: 153 16:10:20 -470.858043 0.000000 BFGS: 154 16:10:21 -470.858043 0.000000 BFGS: 155 16:10:21 -470.858043 0.000000 BFGS: 156 16:10:22 -470.858043 0.000000 BFGS: 157 16:10:22 -470.858043 0.000000 BFGS: 158 16:10:23 -470.858043 0.000000 BFGS: 159 16:10:23 -470.858043 0.000000 BFGS: 160 16:10:24 -470.858043 0.000000 BFGS: 161 16:10:24 -470.858043 0.000001 BFGS: 162 16:10:25 -470.858043 0.000000 BFGS: 163 16:10:26 -470.858043 0.000001 BFGS: 164 16:10:27 -470.858043 0.000001 BFGS: 165 16:10:29 -470.858043 0.000000 BFGS: 166 16:10:30 -470.858043 0.000000 BFGS: 167 16:10:31 -470.858043 0.000000 BFGS: 168 16:10:32 -470.858043 0.000000 BFGS: 169 16:10:34 -470.858043 0.000000 BFGS: 170 16:10:35 -470.858043 0.000000 BFGS: 171 16:10:36 -470.858043 0.000001 BFGS: 172 16:10:37 -470.858043 0.000000 BFGS: 173 16:10:38 -470.858043 0.000000 BFGS: 174 16:10:39 -470.858043 0.000001 BFGS: 175 16:10:40 -470.858043 0.000000 BFGS: 176 16:10:41 -470.858043 0.000000 BFGS: 177 16:10:42 -470.858043 0.000000 BFGS: 178 16:10:43 -470.858043 0.000000 BFGS: 179 16:10:44 -470.858043 0.000001 BFGS: 180 16:10:45 -470.858043 0.000000 BFGS: 181 16:10:46 -470.858043 0.000000 BFGS: 182 16:10:48 -470.858043 0.000001 BFGS: 183 16:10:49 -470.858043 0.000000 BFGS: 184 16:10:51 -470.858043 0.000000 BFGS: 185 16:10:52 -470.858043 0.000000 BFGS: 186 16:10:53 -470.858043 0.000001 BFGS: 187 16:10:55 -470.858043 0.000000 BFGS: 188 16:10:56 -470.858043 0.000000 BFGS: 189 16:10:57 -470.858043 0.000000 BFGS: 190 16:10:58 -470.858043 0.000001 BFGS: 191 16:10:59 -470.858043 0.000000 BFGS: 192 16:10:59 -470.858043 0.000000 BFGS: 193 16:11:00 -470.858043 0.000000 BFGS: 194 16:11:00 -470.858043 0.000000 BFGS: 195 16:11:00 -470.858043 0.000000 BFGS: 196 16:11:01 -470.858043 0.000000 BFGS: 197 16:11:01 -470.858043 0.000000 BFGS: 198 16:11:02 -470.858043 0.000000 BFGS: 199 16:11:02 -470.858043 0.000000 BFGS: 200 16:11:03 -470.858043 0.000000 BFGS: 201 16:11:03 -470.858043 0.000000 BFGS: 202 16:11:04 -470.858043 0.000000 BFGS: 203 16:11:04 -470.858043 0.000001 BFGS: 204 16:11:05 -470.858043 0.000000 BFGS: 205 16:11:05 -470.858043 0.000000 BFGS: 206 16:11:06 -470.858043 0.000000 BFGS: 207 16:11:07 -470.858043 0.000000 BFGS: 208 16:11:07 -470.858043 0.000001 BFGS: 209 16:11:08 -470.858043 0.000000 BFGS: 210 16:11:08 -470.858043 0.000001 BFGS: 211 16:11:09 -470.858043 0.000000 BFGS: 212 16:11:09 -470.858043 0.000000 BFGS: 213 16:11:09 -470.858043 0.000000 BFGS: 214 16:11:10 -470.858043 0.000000 BFGS: 215 16:11:10 -470.858043 0.000001 BFGS: 216 16:11:11 -470.858043 0.000000 BFGS: 217 16:11:11 -470.858043 0.000000 BFGS: 218 16:11:12 -470.858043 0.000000 BFGS: 219 16:11:12 -470.858043 0.000000 BFGS: 220 16:11:13 -470.858043 0.000001 BFGS: 221 16:11:13 -470.858043 0.000000 BFGS: 222 16:11:13 -470.858043 0.000000 BFGS: 223 16:11:14 -470.858043 0.000000 BFGS: 224 16:11:14 -470.858043 0.000000 BFGS: 225 16:11:15 -470.858043 0.000000 BFGS: 226 16:11:15 -470.858043 0.000000 BFGS: 227 16:11:16 -470.858043 0.000000 BFGS: 228 16:11:17 -470.858043 0.000001 BFGS: 229 16:11:18 -470.858043 0.000000 BFGS: 230 16:11:18 -470.858043 0.000000 BFGS: 231 16:11:19 -470.858043 0.000000 BFGS: 232 16:11:20 -470.858043 0.000000 BFGS: 233 16:11:20 -470.858043 0.000001 BFGS: 234 16:11:21 -470.858043 0.000000 BFGS: 235 16:11:21 -470.858043 0.000000 BFGS: 236 16:11:22 -470.858043 0.000000 BFGS: 237 16:11:22 -470.858043 0.000000 BFGS: 238 16:11:23 -470.858043 0.000001 BFGS: 239 16:11:23 -470.858043 0.000000 BFGS: 240 16:11:24 -470.858043 0.000001 BFGS: 241 16:11:24 -470.858043 0.000001 BFGS: 242 16:11:25 -470.858043 0.000000 BFGS: 243 16:11:25 -470.858043 0.000000 BFGS: 244 16:11:26 -470.858043 0.000000 BFGS: 245 16:11:26 -470.858043 0.000001 BFGS: 246 16:11:27 -470.858043 0.000001 BFGS: 247 16:11:27 -470.858043 0.000000 BFGS: 248 16:11:28 -470.858043 0.000000 BFGS: 249 16:11:28 -470.858043 0.000001 BFGS: 250 16:11:29 -470.858043 0.000000 BFGS: 251 16:11:29 -470.858043 0.000000 BFGS: 252 16:11:29 -470.858043 0.000001 BFGS: 253 16:11:30 -470.858043 0.000000 BFGS: 254 16:11:30 -470.858043 0.000001 BFGS: 255 16:11:30 -470.858043 0.000000 BFGS: 256 16:11:30 -470.858043 0.000000 BFGS: 257 16:11:30 -470.858043 0.000001 BFGS: 258 16:11:31 -470.858043 0.000001 BFGS: 259 16:11:32 -470.858043 0.000001 BFGS: 260 16:11:32 -470.858043 0.000000 BFGS: 261 16:11:33 -470.858043 0.000000 BFGS: 262 16:11:34 -470.858043 0.000000 BFGS: 263 16:11:34 -470.858043 0.000000 BFGS: 264 16:11:35 -470.858043 0.000000 BFGS: 265 16:11:36 -470.858043 0.000000 BFGS: 266 16:11:37 -470.858043 0.000000 BFGS: 267 16:11:38 -470.858043 0.000001 BFGS: 268 16:11:39 -470.858043 0.000000 BFGS: 269 16:11:40 -470.858043 0.000000 BFGS: 270 16:11:41 -470.858043 0.000001 BFGS: 271 16:11:42 -470.858043 0.000000 BFGS: 272 16:11:43 -470.858043 0.000000 BFGS: 273 16:11:44 -470.858043 0.000000 BFGS: 274 16:11:45 -470.858043 0.000000 BFGS: 275 16:11:46 -470.858043 0.000000 BFGS: 276 16:11:48 -470.858043 0.000001 BFGS: 277 16:11:49 -470.858043 0.000000 BFGS: 278 16:11:50 -470.858043 0.000000 BFGS: 279 16:11:51 -470.858043 0.000000 BFGS: 280 16:11:52 -470.858043 0.000000 BFGS: 281 16:11:53 -470.858043 0.000000 BFGS: 282 16:11:54 -470.858043 0.000001 BFGS: 283 16:11:55 -470.858043 0.000001 BFGS: 284 16:11:56 -470.858043 0.000001 BFGS: 285 16:11:57 -470.858043 0.000001 BFGS: 286 16:11:58 -470.858043 0.000001 BFGS: 287 16:11:59 -470.858043 0.000000 BFGS: 288 16:12:00 -470.858043 0.000000 BFGS: 289 16:12:00 -470.858043 0.000000 BFGS: 290 16:12:01 -470.858043 0.000001 BFGS: 291 16:12:01 -470.858043 0.000001 BFGS: 292 16:12:02 -470.858043 0.000000 BFGS: 293 16:12:03 -470.858043 0.000000 BFGS: 294 16:12:03 -470.858043 0.000000 BFGS: 295 16:12:03 -470.858043 0.000001 BFGS: 296 16:12:04 -470.858043 0.000001 BFGS: 297 16:12:05 -470.858043 0.000000 BFGS: 298 16:12:05 -470.858043 0.000000 BFGS: 299 16:12:05 -470.858043 0.000001 BFGS: 300 16:12:06 -470.858043 0.000001 BFGS: 301 16:12:07 -470.858043 0.000000 BFGS: 302 16:12:07 -470.858043 0.000000 BFGS: 303 16:12:08 -470.858043 0.000000 BFGS: 304 16:12:09 -470.858043 0.000000 BFGS: 305 16:12:09 -470.858043 0.000000 BFGS: 306 16:12:10 -470.858043 0.000000 Minimization converged after 306 steps. Maximum force component: 2.286524882967262e-09 eV/Angstrom Maximum stress component: 2.6230317997720347e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 6.41281897e-01 1.10902112e-01] [0.00000000e+00 3.58718103e-01 6.10902112e-01] [5.00000000e-01 1.41281897e-01 1.10902112e-01] [5.00000000e-01 8.58718103e-01 6.10902112e-01] [3.74980474e-36 6.95950398e-01 6.11654096e-01] [2.39067706e-36 3.04049602e-01 1.11654096e-01] [5.00000000e-01 1.95950398e-01 6.11654096e-01] [5.00000000e-01 8.04049602e-01 1.11654096e-01] [7.28240132e-01 9.73202041e-01 5.63721589e-01] [2.71759868e-01 2.67979594e-02 6.37215886e-02] [7.28240132e-01 2.67979594e-02 6.37215886e-02] [2.71759868e-01 9.73202041e-01 5.63721589e-01] [2.28240132e-01 4.73202041e-01 5.63721589e-01] [7.71759868e-01 5.26797959e-01 6.37215886e-02] [2.28240132e-01 5.26797959e-01 6.37215886e-02] [7.71759868e-01 4.73202041e-01 5.63721589e-01] [7.74598775e-01 1.20440179e-01 6.54248067e-01] [2.25401225e-01 8.79559821e-01 1.54248067e-01] [7.74598775e-01 8.79559821e-01 1.54248067e-01] [2.25401225e-01 1.20440179e-01 6.54248067e-01] [2.74598775e-01 6.20440179e-01 6.54248067e-01] [7.25401225e-01 3.79559821e-01 1.54248067e-01] [2.74598775e-01 3.79559821e-01 1.54248067e-01] [7.25401225e-01 6.20440179e-01 6.54248067e-01] [5.94846388e-01 6.97281597e-02 7.13563977e-01] [4.05153612e-01 9.30271840e-01 2.13563977e-01] [5.94846388e-01 9.30271840e-01 2.13563977e-01] [4.05153612e-01 6.97281597e-02 7.13563977e-01] [9.48463881e-02 5.69728160e-01 7.13563977e-01] [9.05153612e-01 4.30271840e-01 2.13563977e-01] [9.48463881e-02 4.30271840e-01 2.13563977e-01] [9.05153612e-01 5.69728160e-01 7.13563977e-01] [7.16944646e-01 2.56442528e-01 8.40275245e-01] [2.83055354e-01 7.43557472e-01 3.40275245e-01] [7.16944646e-01 7.43557472e-01 3.40275245e-01] [2.83055354e-01 2.56442528e-01 8.40275245e-01] [2.16944646e-01 7.56442528e-01 8.40275245e-01] [7.83055354e-01 2.43557472e-01 3.40275245e-01] [2.16944646e-01 2.43557472e-01 3.40275245e-01] [7.83055354e-01 7.56442528e-01 8.40275245e-01] [5.96496464e-01 2.69518163e-01 2.43920392e-01] [4.03503536e-01 7.30481837e-01 7.43920392e-01] [5.96496464e-01 7.30481837e-01 7.43920392e-01] [4.03503536e-01 2.69518163e-01 2.43920392e-01] [9.64964641e-02 7.69518163e-01 2.43920392e-01] [9.03503536e-01 2.30481837e-01 7.43920392e-01] [9.64964641e-02 2.30481837e-01 7.43920392e-01] [9.03503536e-01 7.69518163e-01 2.43920392e-01] [1.61621673e-38 7.18231395e-01 2.96131205e-01] [0.00000000e+00 2.81768605e-01 7.96131205e-01] [5.00000000e-01 2.18231395e-01 2.96131205e-01] [5.00000000e-01 7.81768605e-01 7.96131205e-01] [0.00000000e+00 6.19028988e-01 7.95725890e-01] [1.68953939e-38 3.80971012e-01 2.95725890e-01] [5.00000000e-01 1.19028988e-01 7.95725890e-01] [5.00000000e-01 8.80971012e-01 2.95725890e-01] [7.08154559e-01 4.86810537e-02 7.51508421e-01] [2.91845441e-01 9.51318946e-01 2.51508421e-01] [7.08154559e-01 9.51318946e-01 2.51508421e-01] [2.91845441e-01 4.86810537e-02 7.51508421e-01] [2.08154559e-01 5.48681054e-01 7.51508421e-01] [7.91845441e-01 4.51318946e-01 2.51508421e-01] [2.08154559e-01 4.51318946e-01 2.51508421e-01] [7.91845441e-01 5.48681054e-01 7.51508421e-01] [2.93342178e-01 7.12852409e-01 6.45555658e-01] [7.06657822e-01 2.87147591e-01 1.45555658e-01] [2.93342178e-01 2.87147591e-01 1.45555658e-01] [7.06657822e-01 7.12852409e-01 6.45555658e-01] [7.93342178e-01 2.12852409e-01 6.45555658e-01] [2.06657822e-01 7.87147591e-01 1.45555658e-01] [7.93342178e-01 7.87147591e-01 1.45555658e-01] [2.06657822e-01 2.12852409e-01 6.45555658e-01]] cellpar = Cell([13.62054326282954, 17.174518852647836, 4.957607004547494]) forces = [[ 0.00000000e+00 1.25567577e-09 -1.14778344e-10] [ 0.00000000e+00 -1.25567577e-09 -1.14778344e-10] [ 0.00000000e+00 1.25567577e-09 -1.14778344e-10] [ 0.00000000e+00 -1.25567577e-09 -1.14778344e-10] [ 0.00000000e+00 9.43251045e-10 1.83698886e-10] [ 0.00000000e+00 -9.43251045e-10 1.83698886e-10] [ 0.00000000e+00 9.43251045e-10 1.83698886e-10] [ 0.00000000e+00 -9.43251045e-10 1.83698886e-10] [ 9.31171459e-10 1.78391202e-10 -5.14192757e-11] [-9.31171459e-10 -1.78391202e-10 -5.14192757e-11] [ 9.31171459e-10 -1.78391202e-10 -5.14192757e-11] [-9.31171459e-10 1.78391202e-10 -5.14192757e-11] [ 9.31171459e-10 1.78391202e-10 -5.14192757e-11] [-9.31171459e-10 -1.78391202e-10 -5.14192757e-11] [ 9.31171459e-10 -1.78391202e-10 -5.14192757e-11] [-9.31171459e-10 1.78391202e-10 -5.14192757e-11] [ 3.05344276e-10 1.52600145e-10 2.24398452e-10] [-3.05344276e-10 -1.52600145e-10 2.24398452e-10] [ 3.05344276e-10 -1.52600145e-10 2.24398452e-10] [-3.05344276e-10 1.52600145e-10 2.24398452e-10] [ 3.05344276e-10 1.52600145e-10 2.24398452e-10] [-3.05344276e-10 -1.52600145e-10 2.24398452e-10] [ 3.05344276e-10 -1.52600145e-10 2.24398452e-10] [-3.05344276e-10 1.52600145e-10 2.24398452e-10] [ 1.49391944e-09 2.69512389e-10 1.28515783e-10] [-1.49391944e-09 -2.69512389e-10 1.28515783e-10] [ 1.49391944e-09 -2.69512389e-10 1.28515783e-10] [-1.49391944e-09 2.69512389e-10 1.28515783e-10] [ 1.49391944e-09 2.69512389e-10 1.28515783e-10] [-1.49391944e-09 -2.69512389e-10 1.28515783e-10] [ 1.49391944e-09 -2.69512389e-10 1.28515783e-10] [-1.49391944e-09 2.69512389e-10 1.28515783e-10] [ 7.57686522e-10 -9.00346752e-11 3.53755190e-10] [-7.57686522e-10 9.00346752e-11 3.53755190e-10] [ 7.57686522e-10 9.00346752e-11 3.53755190e-10] [-7.57686522e-10 -9.00346752e-11 3.53755190e-10] [ 7.57686522e-10 -9.00346752e-11 3.53755190e-10] [-7.57686522e-10 9.00346752e-11 3.53755190e-10] [ 7.57686522e-10 9.00346752e-11 3.53755190e-10] [-7.57686522e-10 -9.00346752e-11 3.53755190e-10] [ 8.22542492e-10 7.03127987e-10 -1.26913452e-10] [-8.22542492e-10 -7.03127987e-10 -1.26913452e-10] [ 8.22542492e-10 -7.03127987e-10 -1.26913452e-10] [-8.22542492e-10 7.03127987e-10 -1.26913452e-10] [ 8.22542492e-10 7.03127987e-10 -1.26913452e-10] [-8.22542492e-10 -7.03127987e-10 -1.26913452e-10] [ 8.22542492e-10 -7.03127987e-10 -1.26913452e-10] [-8.22542492e-10 7.03127987e-10 -1.26913452e-10] [ 0.00000000e+00 -2.28652488e-09 -3.22991732e-10] [ 0.00000000e+00 2.28652488e-09 -3.22991732e-10] [ 0.00000000e+00 -2.28652488e-09 -3.22991732e-10] [ 0.00000000e+00 2.28652488e-09 -3.22991732e-10] [ 0.00000000e+00 -1.31216750e-09 1.40521448e-10] [ 0.00000000e+00 1.31216750e-09 1.40521448e-10] [ 0.00000000e+00 -1.31216750e-09 1.40521448e-10] [ 0.00000000e+00 1.31216750e-09 1.40521448e-10] [-2.21713454e-09 3.70484299e-10 -2.09216970e-10] [ 2.21713454e-09 -3.70484299e-10 -2.09216970e-10] [-2.21713454e-09 -3.70484299e-10 -2.09216970e-10] [ 2.21713454e-09 3.70484299e-10 -2.09216970e-10] [-2.21713454e-09 3.70484299e-10 -2.09216970e-10] [ 2.21713454e-09 -3.70484299e-10 -2.09216970e-10] [-2.21713454e-09 -3.70484299e-10 -2.09216970e-10] [ 2.21713454e-09 3.70484299e-10 -2.09216970e-10] [-3.67931574e-10 5.30101343e-10 -2.62345244e-10] [ 3.67931574e-10 -5.30101343e-10 -2.62345244e-10] [-3.67931574e-10 -5.30101343e-10 -2.62345244e-10] [ 3.67931574e-10 5.30101343e-10 -2.62345244e-10] [-3.67931574e-10 5.30101343e-10 -2.62345244e-10] [ 3.67931574e-10 -5.30101343e-10 -2.62345244e-10] [-3.67931574e-10 -5.30101343e-10 -2.62345244e-10] [ 3.67931574e-10 5.30101343e-10 -2.62345244e-10]] stress = [2.62303180e-11 2.11386095e-11 2.31691730e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.443688422473501 =============================================== ==== 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 16:12:29 -469.202164 0.594565 BFGS: 1 16:12:29 -469.300580 0.444363 BFGS: 2 16:12:30 -469.414014 0.350431 BFGS: 3 16:12:30 -469.541603 0.233711 BFGS: 4 16:12:31 -469.574842 0.198262 BFGS: 5 16:12:32 -469.607701 0.194404 BFGS: 6 16:12:32 -469.640853 0.265235 BFGS: 7 16:12:33 -469.682814 0.262969 BFGS: 8 16:12:34 -469.716018 0.254825 BFGS: 9 16:12:35 -469.740182 0.269560 BFGS: 10 16:12:36 -469.755831 0.268064 BFGS: 11 16:12:37 -469.769158 0.278418 BFGS: 12 16:12:38 -469.786755 0.294014 BFGS: 13 16:12:39 -469.810587 0.321823 BFGS: 14 16:12:40 -469.835327 0.343973 BFGS: 15 16:12:41 -469.860643 0.391034 BFGS: 16 16:12:42 -469.886004 0.393976 BFGS: 17 16:12:43 -469.910923 0.381139 BFGS: 18 16:12:43 -469.935246 0.387289 BFGS: 19 16:12:44 -469.959078 0.392113 BFGS: 20 16:12:45 -469.982643 0.396157 BFGS: 21 16:12:45 -470.006174 0.399745 BFGS: 22 16:12:46 -470.029857 0.402972 BFGS: 23 16:12:47 -470.054586 0.406139 BFGS: 24 16:12:48 -470.078503 0.408491 BFGS: 25 16:12:49 -470.102979 0.409396 BFGS: 26 16:12:50 -470.127790 0.405123 BFGS: 27 16:12:51 -470.152968 0.395348 BFGS: 28 16:12:51 -470.177683 0.384339 BFGS: 29 16:12:52 -470.203256 0.393006 BFGS: 30 16:12:53 -470.228885 0.398407 BFGS: 31 16:12:54 -470.254160 0.401556 BFGS: 32 16:12:55 -470.279191 0.402751 BFGS: 33 16:12:56 -470.303888 0.401910 BFGS: 34 16:12:57 -470.328174 0.398845 BFGS: 35 16:12:58 -470.352882 0.396216 BFGS: 36 16:12:58 -470.377838 0.392548 BFGS: 37 16:12:59 -470.402549 0.388487 BFGS: 38 16:13:01 -470.427039 0.383434 BFGS: 39 16:13:02 -470.451792 0.389724 BFGS: 40 16:13:02 -470.476499 0.414374 BFGS: 41 16:13:03 -470.501432 0.424211 BFGS: 42 16:13:04 -470.526475 0.450443 BFGS: 43 16:13:04 -470.551800 0.452538 BFGS: 44 16:13:05 -470.577261 0.487213 BFGS: 45 16:13:06 -470.603022 0.474596 BFGS: 46 16:13:06 -470.628868 0.521201 BFGS: 47 16:13:07 -470.654970 0.502916 BFGS: 48 16:13:08 -470.681234 0.540622 BFGS: 49 16:13:09 -470.707719 0.533054 BFGS: 50 16:13:09 -470.734463 0.559131 BFGS: 51 16:13:10 -470.761342 0.555427 BFGS: 52 16:13:11 -470.788469 0.577125 BFGS: 53 16:13:12 -470.815569 0.569859 BFGS: 54 16:13:13 -470.842859 0.593029 BFGS: 55 16:13:14 -470.869836 0.574034 BFGS: 56 16:13:15 -470.896934 0.606077 BFGS: 57 16:13:16 -470.923290 0.567575 BFGS: 58 16:13:17 -470.949657 0.602415 BFGS: 59 16:13:18 -470.975041 0.555754 BFGS: 60 16:13:19 -471.000157 0.570718 BFGS: 61 16:13:20 -471.025027 0.525132 BFGS: 62 16:13:20 -471.049218 0.501585 BFGS: 63 16:13:21 -471.070735 0.486481 BFGS: 64 16:13:22 -471.092729 0.425792 BFGS: 65 16:13:22 -471.110841 0.447332 BFGS: 66 16:13:23 -471.129851 0.343065 BFGS: 67 16:13:24 -471.145059 0.358733 BFGS: 68 16:13:25 -471.159195 0.312896 BFGS: 69 16:13:26 -471.172088 0.264276 BFGS: 70 16:13:26 -471.183507 0.268649 BFGS: 71 16:13:27 -471.194776 0.215575 BFGS: 72 16:13:28 -471.204013 0.195156 BFGS: 73 16:13:29 -471.213128 0.182319 BFGS: 74 16:13:30 -471.222541 0.186598 BFGS: 75 16:13:30 -471.232048 0.183461 BFGS: 76 16:13:31 -471.242029 0.171958 BFGS: 77 16:13:32 -471.258095 0.144151 BFGS: 78 16:13:33 -471.269215 0.124998 BFGS: 79 16:13:34 -471.276290 0.115875 BFGS: 80 16:13:35 -471.283078 0.117646 BFGS: 81 16:13:36 -471.291576 0.108134 BFGS: 82 16:13:37 -471.299491 0.070704 BFGS: 83 16:13:38 -471.304009 0.068487 BFGS: 84 16:13:39 -471.306514 0.059118 BFGS: 85 16:13:40 -471.307844 0.052466 BFGS: 86 16:13:42 -471.309364 0.056804 BFGS: 87 16:13:43 -471.309654 0.044656 BFGS: 88 16:13:43 -471.310231 0.035310 BFGS: 89 16:13:44 -471.310809 0.028463 BFGS: 90 16:13:45 -471.311609 0.021432 BFGS: 91 16:13:46 -471.312315 0.023130 BFGS: 92 16:13:46 -471.312861 0.026116 BFGS: 93 16:13:47 -471.313216 0.024699 BFGS: 94 16:13:48 -471.313422 0.020195 BFGS: 95 16:13:49 -471.313550 0.018441 BFGS: 96 16:13:50 -471.313633 0.022193 BFGS: 97 16:13:51 -471.313749 0.025251 BFGS: 98 16:13:52 -471.313877 0.022641 BFGS: 99 16:13:53 -471.314031 0.023979 BFGS: 100 16:13:54 -471.314151 0.018440 BFGS: 101 16:13:55 -471.314271 0.012649 BFGS: 102 16:13:56 -471.314399 0.012622 BFGS: 103 16:13:56 -471.314528 0.011712 BFGS: 104 16:13:58 -471.314597 0.011090 BFGS: 105 16:13:58 -471.314621 0.014586 BFGS: 106 16:13:59 -471.314626 0.018665 BFGS: 107 16:14:00 -471.314644 0.022958 BFGS: 108 16:14:01 -471.314674 0.025545 BFGS: 109 16:14:02 -471.314712 0.025121 BFGS: 110 16:14:03 -471.314748 0.023390 BFGS: 111 16:14:05 -471.314784 0.022225 BFGS: 112 16:14:06 -471.314816 0.021768 BFGS: 113 16:14:07 -471.314828 0.022306 BFGS: 114 16:14:08 -471.314827 0.023050 BFGS: 115 16:14:09 -471.314821 0.023982 BFGS: 116 16:14:11 -471.314814 0.025018 BFGS: 117 16:14:12 -471.314809 0.025795 BFGS: 118 16:14:13 -471.314814 0.024992 BFGS: 119 16:14:14 -471.314842 0.021534 BFGS: 120 16:14:15 -471.314892 0.016289 BFGS: 121 16:14:16 -471.314950 0.012254 BFGS: 122 16:14:17 -471.314998 0.010783 BFGS: 123 16:14:18 -471.315029 0.010473 BFGS: 124 16:14:19 -471.315044 0.009951 BFGS: 125 16:14:20 -471.315048 0.009498 BFGS: 126 16:14:21 -471.315039 0.010328 BFGS: 127 16:14:22 -471.315022 0.007416 BFGS: 128 16:14:23 -471.315016 0.003796 BFGS: 129 16:14:24 -471.315021 0.003798 BFGS: 130 16:14:25 -471.315027 0.003810 BFGS: 131 16:14:26 -471.315035 0.003794 BFGS: 132 16:14:26 -471.315046 0.003721 BFGS: 133 16:14:27 -471.315061 0.003549 BFGS: 134 16:14:28 -471.315080 0.003233 BFGS: 135 16:14:29 -471.315109 0.003481 BFGS: 136 16:14:31 -471.315149 0.003882 BFGS: 137 16:14:31 -471.315186 0.004106 BFGS: 138 16:14:32 -471.315204 0.003037 BFGS: 139 16:14:33 -471.315199 0.003523 BFGS: 140 16:14:34 -471.315177 0.003614 BFGS: 141 16:14:35 -471.315142 0.002389 BFGS: 142 16:14:36 -471.315115 0.001917 BFGS: 143 16:14:37 -471.315109 0.001842 BFGS: 144 16:14:38 -471.315112 0.001884 BFGS: 145 16:14:38 -471.315117 0.002480 BFGS: 146 16:14:39 -471.315120 0.003044 BFGS: 147 16:14:40 -471.315130 0.004220 BFGS: 148 16:14:40 -471.315142 0.005183 BFGS: 149 16:14:41 -471.315171 0.006323 BFGS: 150 16:14:42 -471.315200 0.006031 BFGS: 151 16:14:42 -471.315214 0.004597 BFGS: 152 16:14:43 -471.315214 0.003702 BFGS: 153 16:14:43 -471.315212 0.003379 BFGS: 154 16:14:44 -471.315210 0.003136 BFGS: 155 16:14:44 -471.315210 0.003083 BFGS: 156 16:14:45 -471.315210 0.002909 BFGS: 157 16:14:45 -471.315209 0.002817 BFGS: 158 16:14:46 -471.315209 0.002615 BFGS: 159 16:14:46 -471.315209 0.002632 BFGS: 160 16:14:46 -471.315209 0.003546 BFGS: 161 16:14:47 -471.315210 0.005149 BFGS: 162 16:14:47 -471.315214 0.007198 BFGS: 163 16:14:48 -471.315225 0.008711 BFGS: 164 16:14:48 -471.315241 0.007577 BFGS: 165 16:14:49 -471.315255 0.003756 BFGS: 166 16:14:49 -471.315259 0.001989 BFGS: 167 16:14:49 -471.315259 0.001708 BFGS: 168 16:14:50 -471.315259 0.001671 BFGS: 169 16:14:50 -471.315259 0.001668 BFGS: 170 16:14:51 -471.315258 0.001676 BFGS: 171 16:14:51 -471.315257 0.001741 BFGS: 172 16:14:51 -471.315256 0.001817 BFGS: 173 16:14:52 -471.315254 0.001960 BFGS: 174 16:14:53 -471.315250 0.002157 BFGS: 175 16:14:54 -471.315246 0.002559 BFGS: 176 16:14:55 -471.315242 0.003027 BFGS: 177 16:14:55 -471.315244 0.002891 BFGS: 178 16:14:56 -471.315254 0.001721 BFGS: 179 16:14:57 -471.315264 0.000471 BFGS: 180 16:14:58 -471.315268 0.000028 BFGS: 181 16:14:59 -471.315269 0.000006 BFGS: 182 16:14:59 -471.315269 0.000001 BFGS: 183 16:15:00 -471.315269 0.000000 BFGS: 184 16:15:00 -471.315269 0.000000 BFGS: 185 16:15:01 -471.315269 0.000000 BFGS: 186 16:15:01 -471.315269 0.000000 Minimization converged after 186 steps. Maximum force component: 5.249773037083423e-09 eV/Angstrom Maximum stress component: 5.587295583169344e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 6.42788823e-01 3.36009890e-01] [5.69853724e-35 3.57211177e-01 8.36009890e-01] [5.00000000e-01 1.42788823e-01 3.36009890e-01] [5.00000000e-01 8.57211177e-01 8.36009890e-01] [0.00000000e+00 6.97362866e-01 8.36137194e-01] [9.16003973e-36 3.02637134e-01 3.36137194e-01] [5.00000000e-01 1.97362866e-01 8.36137194e-01] [5.00000000e-01 8.02637134e-01 3.36137194e-01] [7.34196740e-01 9.74895992e-01 5.28819213e-01] [2.65803260e-01 2.51040084e-02 2.88192134e-02] [7.34196740e-01 2.51040084e-02 2.88192134e-02] [2.65803260e-01 9.74895992e-01 5.28819213e-01] [2.34196740e-01 4.74895992e-01 5.28819213e-01] [7.65803260e-01 5.25104008e-01 2.88192134e-02] [2.34196740e-01 5.25104008e-01 2.88192134e-02] [7.65803260e-01 4.74895992e-01 5.28819213e-01] [7.61619199e-01 1.27577199e-01 6.20859286e-01] [2.38380801e-01 8.72422801e-01 1.20859286e-01] [7.61619199e-01 8.72422801e-01 1.20859286e-01] [2.38380801e-01 1.27577199e-01 6.20859286e-01] [2.61619199e-01 6.27577199e-01 6.20859286e-01] [7.38380801e-01 3.72422801e-01 1.20859286e-01] [2.61619199e-01 3.72422801e-01 1.20859286e-01] [7.38380801e-01 6.27577199e-01 6.20859286e-01] [5.93625358e-01 6.60645860e-02 7.16945705e-01] [4.06374642e-01 9.33935414e-01 2.16945705e-01] [5.93625358e-01 9.33935414e-01 2.16945705e-01] [4.06374642e-01 6.60645860e-02 7.16945705e-01] [9.36253580e-02 5.66064586e-01 7.16945705e-01] [9.06374642e-01 4.33935414e-01 2.16945705e-01] [9.36253580e-02 4.33935414e-01 2.16945705e-01] [9.06374642e-01 5.66064586e-01 7.16945705e-01] [2.41694430e-01 7.79606234e-01 5.45376162e-01] [7.58305570e-01 2.20393766e-01 4.53761617e-02] [2.41694430e-01 2.20393766e-01 4.53761617e-02] [7.58305570e-01 7.79606234e-01 5.45376162e-01] [7.41694430e-01 2.79606234e-01 5.45376162e-01] [2.58305570e-01 7.20393766e-01 4.53761617e-02] [7.41694430e-01 7.20393766e-01 4.53761617e-02] [2.58305570e-01 2.79606234e-01 5.45376162e-01] [5.93327110e-01 2.74567058e-01 2.19819070e-01] [4.06672890e-01 7.25432942e-01 7.19819070e-01] [5.93327110e-01 7.25432942e-01 7.19819070e-01] [4.06672890e-01 2.74567058e-01 2.19819070e-01] [9.33271103e-02 7.74567058e-01 2.19819070e-01] [9.06672890e-01 2.25432942e-01 7.19819070e-01] [9.33271103e-02 2.25432942e-01 7.19819070e-01] [9.06672890e-01 7.74567058e-01 2.19819070e-01] [0.00000000e+00 7.21181419e-01 1.51925128e-01] [8.00805526e-38 2.78818581e-01 6.51925128e-01] [5.00000000e-01 2.21181419e-01 1.51925128e-01] [5.00000000e-01 7.78818581e-01 6.51925128e-01] [5.76726916e-38 6.18998468e-01 6.51865880e-01] [0.00000000e+00 3.81001532e-01 1.51865880e-01] [5.00000000e-01 1.18998468e-01 6.51865880e-01] [5.00000000e-01 8.81001532e-01 1.51865880e-01] [7.07834310e-01 4.88092693e-02 7.21740603e-01] [2.92165690e-01 9.51190731e-01 2.21740603e-01] [7.07834310e-01 9.51190731e-01 2.21740603e-01] [2.92165690e-01 4.88092693e-02 7.21740603e-01] [2.07834310e-01 5.48809269e-01 7.21740603e-01] [7.92165690e-01 4.51190731e-01 2.21740603e-01] [2.07834310e-01 4.51190731e-01 2.21740603e-01] [7.92165690e-01 5.48809269e-01 7.21740603e-01] [2.90879562e-01 7.13572287e-01 7.33470908e-01] [7.09120438e-01 2.86427713e-01 2.33470908e-01] [2.90879562e-01 2.86427713e-01 2.33470908e-01] [7.09120438e-01 7.13572287e-01 7.33470908e-01] [7.90879562e-01 2.13572287e-01 7.33470908e-01] [2.09120438e-01 7.86427713e-01 2.33470908e-01] [7.90879562e-01 7.86427713e-01 2.33470908e-01] [2.09120438e-01 2.13572287e-01 7.33470908e-01]] cellpar = Cell([13.771554949277553, 16.941180465817784, 4.937488353454329]) forces = [[ 0.00000000e+00 4.90275532e-10 7.29809188e-11] [ 0.00000000e+00 -4.90275532e-10 7.29809188e-11] [ 0.00000000e+00 4.90275532e-10 7.29809188e-11] [ 0.00000000e+00 -4.90275532e-10 7.29809188e-11] [ 0.00000000e+00 3.84472411e-10 1.12992501e-09] [ 0.00000000e+00 -3.84472411e-10 1.12992501e-09] [ 0.00000000e+00 3.84472411e-10 1.12992501e-09] [ 0.00000000e+00 -3.84472411e-10 1.12992501e-09] [ 7.87164591e-10 -2.55728644e-11 -6.49997435e-10] [-7.87164591e-10 2.55728644e-11 -6.49997435e-10] [ 7.87164591e-10 2.55728644e-11 -6.49997435e-10] [-7.87164591e-10 -2.55728644e-11 -6.49997435e-10] [ 7.87164591e-10 -2.55728644e-11 -6.49997435e-10] [-7.87164591e-10 2.55728644e-11 -6.49997435e-10] [ 7.87164591e-10 2.55728644e-11 -6.49997435e-10] [-7.87164591e-10 -2.55728644e-11 -6.49997435e-10] [ 8.55623997e-10 4.00847716e-10 2.87324100e-10] [-8.55623997e-10 -4.00847716e-10 2.87324100e-10] [ 8.55623997e-10 -4.00847716e-10 2.87324100e-10] [-8.55623997e-10 4.00847716e-10 2.87324100e-10] [ 8.55623997e-10 4.00847716e-10 2.87324100e-10] [-8.55623997e-10 -4.00847716e-10 2.87324100e-10] [ 8.55623997e-10 -4.00847716e-10 2.87324100e-10] [-8.55623997e-10 4.00847716e-10 2.87324100e-10] [ 1.62937989e-09 6.73397632e-10 -3.81466388e-10] [-1.62937989e-09 -6.73397632e-10 -3.81466388e-10] [ 1.62937989e-09 -6.73397632e-10 -3.81466388e-10] [-1.62937989e-09 6.73397632e-10 -3.81466388e-10] [ 1.62937989e-09 6.73397632e-10 -3.81466388e-10] [-1.62937989e-09 -6.73397632e-10 -3.81466388e-10] [ 1.62937989e-09 -6.73397632e-10 -3.81466388e-10] [-1.62937989e-09 6.73397632e-10 -3.81466388e-10] [ 7.07386314e-10 -1.08612881e-09 1.19239062e-09] [-7.07386314e-10 1.08612881e-09 1.19239062e-09] [ 7.07386314e-10 1.08612881e-09 1.19239062e-09] [-7.07386314e-10 -1.08612881e-09 1.19239062e-09] [ 7.07386314e-10 -1.08612881e-09 1.19239062e-09] [-7.07386314e-10 1.08612881e-09 1.19239062e-09] [ 7.07386314e-10 1.08612881e-09 1.19239062e-09] [-7.07386314e-10 -1.08612881e-09 1.19239062e-09] [-2.05827471e-10 1.51198695e-10 -2.15646948e-11] [ 2.05827471e-10 -1.51198695e-10 -2.15646948e-11] [-2.05827471e-10 -1.51198695e-10 -2.15646948e-11] [ 2.05827471e-10 1.51198695e-10 -2.15646948e-11] [-2.05827471e-10 1.51198695e-10 -2.15646948e-11] [ 2.05827471e-10 -1.51198695e-10 -2.15646948e-11] [-2.05827471e-10 -1.51198695e-10 -2.15646948e-11] [ 2.05827471e-10 1.51198695e-10 -2.15646948e-11] [ 0.00000000e+00 3.39055645e-10 -5.24977304e-09] [ 0.00000000e+00 -3.39055645e-10 -5.24977304e-09] [ 0.00000000e+00 3.39055645e-10 -5.24977304e-09] [ 0.00000000e+00 -3.39055645e-10 -5.24977304e-09] [ 0.00000000e+00 -3.09803204e-09 4.93659614e-09] [ 0.00000000e+00 3.09803204e-09 4.93659614e-09] [ 0.00000000e+00 -3.09803204e-09 4.93659614e-09] [ 0.00000000e+00 3.09803204e-09 4.93659614e-09] [-3.69730234e-09 2.38236368e-09 5.68238091e-10] [ 3.69730234e-09 -2.38236368e-09 5.68238091e-10] [-3.69730234e-09 -2.38236368e-09 5.68238091e-10] [ 3.69730234e-09 2.38236368e-09 5.68238091e-10] [-3.69730234e-09 2.38236368e-09 5.68238091e-10] [ 3.69730234e-09 -2.38236368e-09 5.68238091e-10] [-3.69730234e-09 -2.38236368e-09 5.68238091e-10] [ 3.69730234e-09 2.38236368e-09 5.68238091e-10] [-4.43858846e-10 1.26967124e-10 -1.43977771e-09] [ 4.43858846e-10 -1.26967124e-10 -1.43977771e-09] [-4.43858846e-10 -1.26967124e-10 -1.43977771e-09] [ 4.43858846e-10 1.26967124e-10 -1.43977771e-09] [-4.43858846e-10 1.26967124e-10 -1.43977771e-09] [ 4.43858846e-10 -1.26967124e-10 -1.43977771e-09] [-4.43858846e-10 -1.26967124e-10 -1.43977771e-09] [ 4.43858846e-10 1.26967124e-10 -1.43977771e-09]] stress = [ 5.58729558e-11 2.02126004e-11 -1.25402293e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.450038778183173 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1