element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF216_69_himn3p_f2mp Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', '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: 1 Parameter values for parameter set 0: ['17.7678', '0.77069193', '1.0163498', '0.30258737', '0.14901072', '0.81312348', '0.11580757', '0.30035649', '0.91112624', '0.39011746', '0.68350519', '0.84874492', '0.31836228', '0.80138639', '0.31809018', '0.80381751', '0.92508985', '0.37370542', '0.73399681', '0.92491515', '0.35608132', '0.88131546', '0.87530517', '0.38693959', '0.80936779'] 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. 0.30258737 0. ] [0. 0. 0.14901072] [0. 0.81312348 0.11580757] [0.84874492 0. 0.31836228] [0.80138639 0.81809018 0.30381751] [0.92508985 0.37370542 0.73399681] [0.92491515 0.35608132 0.88131546] [0.25 0.25 0.25 ] [0. 0.30035649 0.91112624] [0. 0.39011746 0.68350519] [0.87530517 0.38693959 0.80936779]] spacegroup = 69 cell = [[17.7678, 0, 0], [0, 13.6935, 0], [0, 0, 18.0583]] ========================================= Step Time Energy fmax BFGS: 0 15:08:32 -1400.691310 2.409373 BFGS: 1 15:08:33 -1402.571904 2.259308 BFGS: 2 15:08:33 -1403.146032 1.356789 BFGS: 3 15:08:34 -1403.798732 1.298756 BFGS: 4 15:08:34 -1404.132587 0.377895 BFGS: 5 15:08:35 -1404.191772 0.160959 BFGS: 6 15:08:35 -1404.229221 0.136475 BFGS: 7 15:08:36 -1404.269408 0.145059 BFGS: 8 15:08:36 -1404.307959 0.158900 BFGS: 9 15:08:36 -1404.347883 0.156735 BFGS: 10 15:08:37 -1404.387677 0.152443 BFGS: 11 15:08:37 -1404.429759 0.149296 BFGS: 12 15:08:38 -1404.473525 0.207131 BFGS: 13 15:08:38 -1404.509848 0.191876 BFGS: 14 15:08:38 -1404.539643 0.160205 BFGS: 15 15:08:38 -1404.560691 0.152188 BFGS: 16 15:08:39 -1404.581233 0.153047 BFGS: 17 15:08:39 -1404.597891 0.147323 BFGS: 18 15:08:39 -1404.619004 0.151028 BFGS: 19 15:08:39 -1404.645850 0.147397 BFGS: 20 15:08:39 -1404.670076 0.139731 BFGS: 21 15:08:40 -1404.689779 0.132937 BFGS: 22 15:08:40 -1404.708309 0.128114 BFGS: 23 15:08:40 -1404.729051 0.125608 BFGS: 24 15:08:40 -1404.751892 0.140337 BFGS: 25 15:08:41 -1404.778931 0.208047 BFGS: 26 15:08:41 -1404.810978 0.267560 BFGS: 27 15:08:41 -1404.841206 0.270246 BFGS: 28 15:08:42 -1404.867635 0.178736 BFGS: 29 15:08:42 -1404.890157 0.153446 BFGS: 30 15:08:43 -1404.900350 0.137313 BFGS: 31 15:08:43 -1404.907879 0.132845 BFGS: 32 15:08:44 -1404.913681 0.133211 BFGS: 33 15:08:44 -1404.919541 0.136928 BFGS: 34 15:08:45 -1404.925828 0.144069 BFGS: 35 15:08:45 -1404.932466 0.150795 BFGS: 36 15:08:45 -1404.940235 0.156176 BFGS: 37 15:08:46 -1404.949411 0.159524 BFGS: 38 15:08:46 -1404.959770 0.166184 BFGS: 39 15:08:47 -1404.970916 0.179219 BFGS: 40 15:08:47 -1404.984450 0.186909 BFGS: 41 15:08:48 -1404.995214 0.186274 BFGS: 42 15:08:48 -1405.006904 0.173268 BFGS: 43 15:08:48 -1405.018876 0.165094 BFGS: 44 15:08:49 -1405.030625 0.167094 BFGS: 45 15:08:50 -1405.043694 0.165809 BFGS: 46 15:08:50 -1405.056903 0.163446 BFGS: 47 15:08:51 -1405.069662 0.161202 BFGS: 48 15:08:51 -1405.084627 0.158580 BFGS: 49 15:08:52 -1405.098559 0.154582 BFGS: 50 15:08:53 -1405.110867 0.151286 BFGS: 51 15:08:53 -1405.122513 0.147700 BFGS: 52 15:08:53 -1405.135043 0.148214 BFGS: 53 15:08:54 -1405.149968 0.158990 BFGS: 54 15:08:54 -1405.164083 0.168786 BFGS: 55 15:08:55 -1405.178171 0.177690 BFGS: 56 15:08:55 -1405.192688 0.185074 BFGS: 57 15:08:56 -1405.208080 0.190404 BFGS: 58 15:08:56 -1405.224858 0.192766 BFGS: 59 15:08:57 -1405.243708 0.190632 BFGS: 60 15:08:57 -1405.265618 0.181068 BFGS: 61 15:08:57 -1405.291557 0.182111 BFGS: 62 15:08:58 -1405.318665 0.195704 BFGS: 63 15:08:59 -1405.341447 0.222702 BFGS: 64 15:08:59 -1405.357814 0.240852 BFGS: 65 15:09:00 -1405.371796 0.252701 BFGS: 66 15:09:00 -1405.384123 0.257292 BFGS: 67 15:09:00 -1405.395496 0.256662 BFGS: 68 15:09:01 -1405.406189 0.253356 BFGS: 69 15:09:01 -1405.416373 0.247859 BFGS: 70 15:09:02 -1405.426145 0.241092 BFGS: 71 15:09:02 -1405.435584 0.233395 BFGS: 72 15:09:02 -1405.444755 0.225225 BFGS: 73 15:09:02 -1405.453714 0.216837 BFGS: 74 15:09:02 -1405.462514 0.208475 BFGS: 75 15:09:03 -1405.471204 0.204275 BFGS: 76 15:09:03 -1405.479829 0.201641 BFGS: 77 15:09:03 -1405.488432 0.198753 BFGS: 78 15:09:04 -1405.497049 0.195647 BFGS: 79 15:09:04 -1405.505716 0.192346 BFGS: 80 15:09:04 -1405.514460 0.188867 BFGS: 81 15:09:04 -1405.523306 0.185221 BFGS: 82 15:09:05 -1405.532275 0.181411 BFGS: 83 15:09:05 -1405.541379 0.177438 BFGS: 84 15:09:05 -1405.550629 0.173299 BFGS: 85 15:09:05 -1405.560029 0.168998 BFGS: 86 15:09:06 -1405.569582 0.164500 BFGS: 87 15:09:06 -1405.579281 0.159835 BFGS: 88 15:09:06 -1405.589120 0.154954 BFGS: 89 15:09:07 -1405.599084 0.149875 BFGS: 90 15:09:07 -1405.609160 0.144574 BFGS: 91 15:09:07 -1405.619324 0.139032 BFGS: 92 15:09:08 -1405.629549 0.136699 BFGS: 93 15:09:08 -1405.639804 0.134959 BFGS: 94 15:09:08 -1405.650049 0.132736 BFGS: 95 15:09:09 -1405.660241 0.130100 BFGS: 96 15:09:09 -1405.670325 0.126935 BFGS: 97 15:09:09 -1405.680241 0.123140 BFGS: 98 15:09:10 -1405.689919 0.118728 BFGS: 99 15:09:10 -1405.699278 0.113488 BFGS: 100 15:09:10 -1405.709727 0.114146 BFGS: 101 15:09:11 -1405.722489 0.139149 BFGS: 102 15:09:11 -1405.740267 0.077065 BFGS: 103 15:09:12 -1405.752126 0.070473 BFGS: 104 15:09:12 -1405.760196 0.060528 BFGS: 105 15:09:12 -1405.763361 0.052875 BFGS: 106 15:09:12 -1405.765507 0.049317 BFGS: 107 15:09:13 -1405.766704 0.050128 BFGS: 108 15:09:13 -1405.767997 0.057919 BFGS: 109 15:09:13 -1405.769804 0.074449 BFGS: 110 15:09:13 -1405.771611 0.069770 BFGS: 111 15:09:14 -1405.773855 0.064259 BFGS: 112 15:09:14 -1405.775525 0.057875 BFGS: 113 15:09:14 -1405.777144 0.061382 BFGS: 114 15:09:14 -1405.778189 0.063596 BFGS: 115 15:09:14 -1405.778975 0.058442 BFGS: 116 15:09:15 -1405.779626 0.057672 BFGS: 117 15:09:15 -1405.780356 0.057466 BFGS: 118 15:09:15 -1405.781187 0.057668 BFGS: 119 15:09:16 -1405.781989 0.057989 BFGS: 120 15:09:16 -1405.782622 0.058010 BFGS: 121 15:09:16 -1405.783132 0.057651 BFGS: 122 15:09:17 -1405.783680 0.057095 BFGS: 123 15:09:17 -1405.784331 0.056778 BFGS: 124 15:09:17 -1405.785030 0.057009 BFGS: 125 15:09:17 -1405.785745 0.057702 BFGS: 126 15:09:17 -1405.786514 0.058623 BFGS: 127 15:09:18 -1405.787355 0.059483 BFGS: 128 15:09:18 -1405.788085 0.059650 BFGS: 129 15:09:18 -1405.788493 0.058864 BFGS: 130 15:09:19 -1405.788674 0.057765 BFGS: 131 15:09:19 -1405.788788 0.056758 BFGS: 132 15:09:19 -1405.788906 0.056047 BFGS: 133 15:09:19 -1405.789049 0.055567 BFGS: 134 15:09:20 -1405.789223 0.058394 BFGS: 135 15:09:20 -1405.789456 0.060699 BFGS: 136 15:09:20 -1405.789644 0.059927 BFGS: 137 15:09:20 -1405.789697 0.056370 BFGS: 138 15:09:21 -1405.789662 0.055403 BFGS: 139 15:09:21 -1405.789605 0.055077 BFGS: 140 15:09:21 -1405.789543 0.054414 BFGS: 141 15:09:21 -1405.789507 0.053009 BFGS: 142 15:09:22 -1405.789628 0.050163 BFGS: 143 15:09:22 -1405.790205 0.056591 BFGS: 144 15:09:22 -1405.791141 0.062430 BFGS: 145 15:09:22 -1405.792374 0.064763 BFGS: 146 15:09:22 -1405.793819 0.064614 BFGS: 147 15:09:22 -1405.795398 0.062542 BFGS: 148 15:09:23 -1405.797039 0.058913 BFGS: 149 15:09:23 -1405.798673 0.054000 BFGS: 150 15:09:23 -1405.797881 0.048014 BFGS: 151 15:09:23 -1405.801815 0.041601 BFGS: 152 15:09:23 -1405.803136 0.033282 BFGS: 153 15:09:23 -1405.804196 0.033051 BFGS: 154 15:09:23 -1405.802670 0.033655 BFGS: 155 15:09:24 -1405.805471 0.034357 BFGS: 156 15:09:24 -1405.805643 0.034233 BFGS: 157 15:09:24 -1405.803364 0.034015 BFGS: 158 15:09:24 -1405.803398 0.033937 BFGS: 159 15:09:24 -1405.805818 0.032849 BFGS: 160 15:09:24 -1405.805833 0.033189 BFGS: 161 15:09:25 -1405.803406 0.033296 BFGS: 162 15:09:25 -1405.805831 0.033082 BFGS: 163 15:09:25 -1405.805833 0.033163 BFGS: 164 15:09:25 -1405.803214 0.033109 BFGS: 165 15:09:25 -1405.803449 0.033085 BFGS: 166 15:09:25 -1405.805860 0.032756 BFGS: 167 15:09:26 -1405.805883 0.033009 BFGS: 168 15:09:26 -1405.803214 0.033205 BFGS: 169 15:09:26 -1405.803527 0.033006 BFGS: 170 15:09:26 -1405.805900 0.032688 BFGS: 171 15:09:26 -1405.805914 0.032925 BFGS: 172 15:09:26 -1405.803225 0.033234 BFGS: 173 15:09:26 -1405.803560 0.032989 BFGS: 174 15:09:27 -1405.805933 0.032635 BFGS: 175 15:09:27 -1405.805942 0.032884 BFGS: 176 15:09:27 -1405.803247 0.033239 BFGS: 177 15:09:27 -1405.803588 0.032977 BFGS: 178 15:09:27 -1405.805966 0.032597 BFGS: 179 15:09:27 -1405.805974 0.032853 BFGS: 180 15:09:28 -1405.803276 0.033231 BFGS: 181 15:09:28 -1405.803620 0.032963 BFGS: 182 15:09:28 -1405.806003 0.032564 BFGS: 183 15:09:28 -1405.806010 0.032823 BFGS: 184 15:09:28 -1405.803311 0.033214 BFGS: 185 15:09:28 -1405.803658 0.032942 BFGS: 186 15:09:29 -1405.806046 0.032531 BFGS: 187 15:09:29 -1405.806054 0.032789 BFGS: 188 15:09:29 -1405.803355 0.033189 BFGS: 189 15:09:29 -1405.803703 0.032914 BFGS: 190 15:09:29 -1405.806099 0.032491 BFGS: 191 15:09:29 -1405.806109 0.032748 BFGS: 192 15:09:29 -1405.803411 0.033154 BFGS: 193 15:09:30 -1405.803761 0.032877 BFGS: 194 15:09:30 -1405.806169 0.032439 BFGS: 195 15:09:30 -1405.806182 0.032692 BFGS: 196 15:09:30 -1405.803487 0.033104 BFGS: 197 15:09:30 -1405.803840 0.032824 BFGS: 198 15:09:30 -1405.806270 0.032361 BFGS: 199 15:09:31 -1405.806289 0.032607 BFGS: 200 15:09:31 -1405.803599 0.033026 BFGS: 201 15:09:31 -1405.803960 0.032741 BFGS: 202 15:09:31 -1405.806442 0.032219 BFGS: 203 15:09:31 -1405.806479 0.032451 BFGS: 204 15:09:31 -1405.803805 0.032878 BFGS: 205 15:09:31 -1405.804195 0.032572 BFGS: 206 15:09:32 -1405.806872 0.031826 BFGS: 207 15:09:32 -1405.807002 0.031979 BFGS: 208 15:09:32 -1405.804594 0.032268 BFGS: 209 15:09:32 -1405.805229 0.031757 BFGS: 210 15:09:32 -1405.810396 0.029246 BFGS: 211 15:09:32 -1405.812889 0.026585 BFGS: 212 15:09:33 -1405.814785 0.026935 BFGS: 213 15:09:33 -1405.816174 0.027314 BFGS: 214 15:09:33 -1405.817180 0.027453 BFGS: 215 15:09:33 -1405.815382 0.027392 BFGS: 216 15:09:34 -1405.815638 0.027350 BFGS: 217 15:09:34 -1405.815821 0.027774 BFGS: 218 15:09:34 -1405.818273 0.028484 BFGS: 219 15:09:35 -1405.815879 0.026790 BFGS: 220 15:09:35 -1405.815892 0.026360 BFGS: 221 15:09:36 -1405.818268 0.028433 BFGS: 222 15:09:36 -1405.818283 0.028228 BFGS: 223 15:09:36 -1405.815657 0.025203 BFGS: 224 15:09:37 -1405.815909 0.025584 BFGS: 225 15:09:37 -1405.818294 0.028660 BFGS: 226 15:09:38 -1405.818329 0.028210 BFGS: 227 15:09:38 -1405.815679 0.025313 BFGS: 228 15:09:39 -1405.815959 0.025547 BFGS: 229 15:09:39 -1405.818350 0.028726 BFGS: 230 15:09:39 -1405.818398 0.028212 BFGS: 231 15:09:39 -1405.815746 0.025504 BFGS: 232 15:09:40 -1405.816035 0.025507 BFGS: 233 15:09:40 -1405.818445 0.028727 BFGS: 234 15:09:40 -1405.818507 0.028203 BFGS: 235 15:09:40 -1405.815863 0.025539 BFGS: 236 15:09:40 -1405.816165 0.025455 BFGS: 237 15:09:41 -1405.818651 0.028710 BFGS: 238 15:09:41 -1405.818757 0.028192 BFGS: 239 15:09:41 -1405.816158 0.025393 BFGS: 240 15:09:41 -1405.816557 0.025221 BFGS: 241 15:09:41 -1405.819902 0.028671 BFGS: 242 15:09:42 -1405.820680 0.028085 BFGS: 243 15:09:42 -1405.823326 0.026186 BFGS: 244 15:09:42 -1405.825628 0.024474 BFGS: 245 15:09:42 -1405.825274 0.020655 BFGS: 246 15:09:43 -1405.827014 0.019550 BFGS: 247 15:09:43 -1405.828609 0.018387 BFGS: 248 15:09:43 -1405.830088 0.017169 BFGS: 249 15:09:44 -1405.831443 0.015923 BFGS: 250 15:09:44 -1405.832673 0.014647 BFGS: 251 15:09:45 -1405.833776 0.013350 BFGS: 252 15:09:45 -1405.834751 0.012036 BFGS: 253 15:09:45 -1405.835595 0.010707 BFGS: 254 15:09:46 -1405.836309 0.009366 BFGS: 255 15:09:46 -1405.836890 0.008015 BFGS: 256 15:09:47 -1405.837337 0.006657 BFGS: 257 15:09:47 -1405.837649 0.007005 BFGS: 258 15:09:47 -1405.837825 0.009270 BFGS: 259 15:09:48 -1405.837865 0.011484 BFGS: 260 15:09:48 -1405.837766 0.013560 BFGS: 261 15:09:48 -1405.837749 0.013574 BFGS: 262 15:09:48 -1405.837736 0.013730 BFGS: 263 15:09:49 -1405.837724 0.013762 BFGS: 264 15:09:49 -1405.837717 0.014069 BFGS: 265 15:09:49 -1405.837716 0.013882 BFGS: 266 15:09:49 -1405.837717 0.014222 BFGS: 267 15:09:50 -1405.837720 0.014069 BFGS: 268 15:09:50 -1405.837721 0.014211 BFGS: 269 15:09:50 -1405.837722 0.014302 BFGS: 270 15:09:51 -1405.837722 0.014363 BFGS: 271 15:09:51 -1405.837723 0.014445 BFGS: 272 15:09:51 -1405.837723 0.014453 BFGS: 273 15:09:52 -1405.837723 0.014457 BFGS: 274 15:09:52 -1405.837723 0.014455 BFGS: 275 15:09:52 -1405.837723 0.014412 BFGS: 276 15:09:52 -1405.837724 0.014448 BFGS: 277 15:09:53 -1405.837723 0.014451 BFGS: 278 15:09:53 -1405.837723 0.014450 BFGS: 279 15:09:53 -1405.837723 0.014446 BFGS: 280 15:09:53 -1405.837722 0.014433 BFGS: 281 15:09:54 -1405.837722 0.014398 BFGS: 282 15:09:54 -1405.837721 0.014317 BFGS: 283 15:09:54 -1405.837721 0.014152 BFGS: 284 15:09:54 -1405.837721 0.013857 BFGS: 285 15:09:55 -1405.837722 0.013403 BFGS: 286 15:09:55 -1405.837726 0.012796 BFGS: 287 15:09:55 -1405.837733 0.012060 BFGS: 288 15:09:55 -1405.837744 0.011168 BFGS: 289 15:09:56 -1405.837759 0.010027 BFGS: 290 15:09:56 -1405.837780 0.008447 BFGS: 291 15:09:56 -1405.837804 0.006120 BFGS: 292 15:09:56 -1405.837814 0.003817 BFGS: 293 15:09:57 -1405.837776 0.005739 BFGS: 294 15:09:57 -1405.837683 0.005221 BFGS: 295 15:09:57 -1405.837617 0.002027 BFGS: 296 15:09:57 -1405.837607 0.000269 BFGS: 297 15:09:58 -1405.837609 0.000022 BFGS: 298 15:09:58 -1405.837610 0.000011 BFGS: 299 15:09:58 -1405.837610 0.000004 BFGS: 300 15:09:58 -1405.837610 0.000000 BFGS: 301 15:09:59 -1405.837610 0.000000 BFGS: 302 15:09:59 -1405.837610 0.000000 BFGS: 303 15:09:59 -1405.837610 0.000000 BFGS: 304 15:09:59 -1405.837610 0.000000 BFGS: 305 15:10:00 -1405.837610 0.000000 BFGS: 306 15:10:00 -1405.837610 0.000000 BFGS: 307 15:10:00 -1405.837610 0.000000 BFGS: 308 15:10:00 -1405.837610 0.000000 BFGS: 309 15:10:01 -1405.837610 0.000000 BFGS: 310 15:10:01 -1405.837610 0.000000 BFGS: 311 15:10:01 -1405.837610 0.000000 BFGS: 312 15:10:01 -1405.837610 0.000000 BFGS: 313 15:10:02 -1405.837610 0.000000 BFGS: 314 15:10:02 -1405.837610 0.000000 BFGS: 315 15:10:02 -1405.837610 0.000034 BFGS: 316 15:10:02 -1405.837609 0.000011 BFGS: 317 15:10:03 -1405.837609 0.000010 BFGS: 318 15:10:03 -1405.837610 0.000002 BFGS: 319 15:10:03 -1405.837610 0.000001 BFGS: 320 15:10:03 -1405.837610 0.000033 BFGS: 321 15:10:04 -1405.837610 0.000001 BFGS: 322 15:10:04 -1405.837610 0.000002 BFGS: 323 15:10:04 -1405.837610 0.000001 BFGS: 324 15:10:04 -1405.837610 0.000001 BFGS: 325 15:10:05 -1405.837610 0.000001 BFGS: 326 15:10:05 -1405.837610 0.000001 BFGS: 327 15:10:05 -1405.837609 0.000014 BFGS: 328 15:10:05 -1405.837610 0.000001 BFGS: 329 15:10:06 -1405.837610 0.000001 BFGS: 330 15:10:06 -1405.837610 0.000001 BFGS: 331 15:10:06 -1405.837610 0.000001 BFGS: 332 15:10:06 -1405.837610 0.000000 BFGS: 333 15:10:07 -1405.837610 0.000000 BFGS: 334 15:10:07 -1405.837610 0.000000 BFGS: 335 15:10:07 -1405.837610 0.000000 BFGS: 336 15:10:07 -1405.837610 0.000000 BFGS: 337 15:10:07 -1405.837610 0.000000 BFGS: 338 15:10:08 -1405.837610 0.000000 BFGS: 339 15:10:08 -1405.837610 0.000000 BFGS: 340 15:10:08 -1405.837610 0.000000 BFGS: 341 15:10:08 -1405.837610 0.000000 BFGS: 342 15:10:09 -1405.837610 0.000000 BFGS: 343 15:10:09 -1405.837610 0.000034 BFGS: 344 15:10:09 -1405.837609 0.000015 BFGS: 345 15:10:09 -1405.837610 0.000009 BFGS: 346 15:10:10 -1405.837610 0.000032 BFGS: 347 15:10:10 -1405.837610 0.000007 BFGS: 348 15:10:10 -1405.837610 0.000006 BFGS: 349 15:10:10 -1405.837610 0.000004 BFGS: 350 15:10:11 -1405.837610 0.000003 BFGS: 351 15:10:11 -1405.837610 0.000001 BFGS: 352 15:10:11 -1405.837610 0.000034 BFGS: 353 15:10:11 -1405.837610 0.000013 BFGS: 354 15:10:12 -1405.837609 0.000005 BFGS: 355 15:10:12 -1405.837610 0.000001 BFGS: 356 15:10:12 -1405.837610 0.000001 BFGS: 357 15:10:13 -1405.837610 0.000001 BFGS: 358 15:10:13 -1405.837610 0.000001 BFGS: 359 15:10:13 -1405.837610 0.000034 BFGS: 360 15:10:13 -1405.837610 0.000001 BFGS: 361 15:10:14 -1405.837610 0.000001 BFGS: 362 15:10:14 -1405.837610 0.000001 BFGS: 363 15:10:14 -1405.837610 0.000001 BFGS: 364 15:10:14 -1405.837610 0.000001 BFGS: 365 15:10:15 -1405.837610 0.000001 BFGS: 366 15:10:15 -1405.837610 0.000001 BFGS: 367 15:10:15 -1405.837610 0.000001 BFGS: 368 15:10:15 -1405.837610 0.000001 BFGS: 369 15:10:15 -1405.837610 0.000001 BFGS: 370 15:10:16 -1405.837610 0.000000 BFGS: 371 15:10:16 -1405.837610 0.000000 BFGS: 372 15:10:16 -1405.837610 0.000000 BFGS: 373 15:10:16 -1405.837610 0.000000 BFGS: 374 15:10:16 -1405.837610 0.000002 BFGS: 375 15:10:16 -1405.837610 0.000000 BFGS: 376 15:10:16 -1405.837610 0.000000 BFGS: 377 15:10:17 -1405.837610 0.000000 BFGS: 378 15:10:17 -1405.837610 0.000000 BFGS: 379 15:10:17 -1405.837610 0.000000 BFGS: 380 15:10:17 -1405.837610 0.000000 BFGS: 381 15:10:17 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430 15:10:25 -1405.837610 0.000000 BFGS: 431 15:10:25 -1405.837610 0.000000 BFGS: 432 15:10:25 -1405.837610 0.000000 BFGS: 433 15:10:26 -1405.837610 0.000000 BFGS: 434 15:10:26 -1405.837609 0.000000 BFGS: 435 15:10:26 -1405.837609 0.000000 BFGS: 436 15:10:27 -1405.837610 0.000033 BFGS: 437 15:10:27 -1405.837610 0.000001 BFGS: 438 15:10:27 -1405.837610 0.000000 BFGS: 439 15:10:27 -1405.837609 0.000000 BFGS: 440 15:10:28 -1405.837609 0.000000 BFGS: 441 15:10:28 -1405.837610 0.000000 BFGS: 442 15:10:28 -1405.837610 0.000000 BFGS: 443 15:10:28 -1405.837610 0.000000 BFGS: 444 15:10:28 -1405.837610 0.000000 BFGS: 445 15:10:29 -1405.837610 0.000000 BFGS: 446 15:10:29 -1405.837610 0.000000 BFGS: 447 15:10:29 -1405.837610 0.000000 BFGS: 448 15:10:29 -1405.837609 0.000000 BFGS: 449 15:10:29 -1405.837610 0.000000 BFGS: 450 15:10:30 -1405.837610 0.000033 BFGS: 451 15:10:30 -1405.837610 0.000001 BFGS: 452 15:10:30 -1405.837610 0.000000 BFGS: 453 15:10:30 -1405.837609 0.000000 BFGS: 454 15:10:31 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0.000000 BFGS: 479 15:10:37 -1405.837609 0.000000 BFGS: 480 15:10:38 -1405.837610 0.000000 BFGS: 481 15:10:38 -1405.837610 0.000000 BFGS: 482 15:10:38 -1405.837610 0.000000 BFGS: 483 15:10:38 -1405.837609 0.000000 BFGS: 484 15:10:39 -1405.837610 0.000000 BFGS: 485 15:10:39 -1405.837610 0.000000 BFGS: 486 15:10:39 -1405.837610 0.000000 BFGS: 487 15:10:40 -1405.837610 0.000000 BFGS: 488 15:10:40 -1405.837610 0.000000 BFGS: 489 15:10:40 -1405.837610 0.000000 BFGS: 490 15:10:40 -1405.837610 0.000000 BFGS: 491 15:10:40 -1405.837610 0.000000 BFGS: 492 15:10:41 -1405.837610 0.000000 BFGS: 493 15:10:41 -1405.837610 0.000000 BFGS: 494 15:10:41 -1405.837610 0.000000 BFGS: 495 15:10:41 -1405.837610 0.000000 BFGS: 496 15:10:42 -1405.837610 0.000000 BFGS: 497 15:10:42 -1405.837610 0.000033 BFGS: 498 15:10:42 -1405.837610 0.000000 BFGS: 499 15:10:42 -1405.837610 0.000000 BFGS: 500 15:10:42 -1405.837610 0.000000 BFGS: 501 15:10:43 -1405.837610 0.000000 BFGS: 502 15:10:43 -1405.837610 0.000000 BFGS: 503 15:10:43 -1405.837609 0.000000 BFGS: 504 15:10:43 -1405.837610 0.000000 BFGS: 505 15:10:43 -1405.837610 0.000000 BFGS: 506 15:10:44 -1405.837610 0.000000 BFGS: 507 15:10:44 -1405.837610 0.000000 BFGS: 508 15:10:44 -1405.837610 0.000000 BFGS: 509 15:10:44 -1405.837610 0.000000 BFGS: 510 15:10:44 -1405.837610 0.000000 BFGS: 511 15:10:44 -1405.837609 0.000000 BFGS: 512 15:10:45 -1405.837610 0.000000 BFGS: 513 15:10:45 -1405.837610 0.000000 BFGS: 514 15:10:45 -1405.837609 0.000000 BFGS: 515 15:10:45 -1405.837609 0.000000 BFGS: 516 15:10:45 -1405.837610 0.000000 BFGS: 517 15:10:46 -1405.837610 0.000000 BFGS: 518 15:10:46 -1405.837610 0.000000 Minimization converged after 518 steps. Maximum force component: 9.369768219245304e-09 eV/Angstrom Maximum stress component: 3.0866451377625197e-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', '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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 3.38147738e-01 1.33315617e-34] [0.00000000e+00 6.61852262e-01 1.63174171e-34] [1.42529451e-35 8.38147738e-01 5.00000000e-01] [0.00000000e+00 1.61852262e-01 5.00000000e-01] [5.00000000e-01 3.38147738e-01 5.00000000e-01] [5.00000000e-01 6.61852262e-01 5.00000000e-01] [5.00000000e-01 8.38147738e-01 1.87989518e-34] [5.00000000e-01 1.61852262e-01 1.38747692e-34] [3.61321523e-36 0.00000000e+00 1.41333714e-01] [0.00000000e+00 0.00000000e+00 8.58666286e-01] [4.83618532e-35 5.00000000e-01 6.41333714e-01] [0.00000000e+00 5.00000000e-01 3.58666286e-01] [5.00000000e-01 1.93435016e-34 6.41333714e-01] [5.00000000e-01 3.37787704e-35 3.58666286e-01] [5.00000000e-01 5.00000000e-01 1.41333714e-01] [5.00000000e-01 5.00000000e-01 8.58666286e-01] [9.62996954e-37 8.04893464e-01 1.04045801e-01] [2.00644318e-36 1.95106536e-01 1.04045801e-01] [0.00000000e+00 8.04893464e-01 8.95954199e-01] [1.03694090e-36 1.95106536e-01 8.95954199e-01] [2.06696354e-36 3.04893464e-01 6.04045801e-01] [0.00000000e+00 6.95106536e-01 6.04045801e-01] [1.03098654e-36 3.04893464e-01 3.95954199e-01] [1.08536866e-36 6.95106536e-01 3.95954199e-01] [5.00000000e-01 8.04893464e-01 6.04045801e-01] [5.00000000e-01 1.95106536e-01 6.04045801e-01] [5.00000000e-01 8.04893464e-01 3.95954199e-01] [5.00000000e-01 1.95106536e-01 3.95954199e-01] [5.00000000e-01 3.04893464e-01 1.04045801e-01] [5.00000000e-01 6.95106536e-01 1.04045801e-01] [5.00000000e-01 3.04893464e-01 8.95954199e-01] [5.00000000e-01 6.95106536e-01 8.95954199e-01] [8.45376311e-01 7.10056736e-38 2.95384849e-01] [1.54623689e-01 2.72751952e-37 2.95384849e-01] [1.54623689e-01 0.00000000e+00 7.04615151e-01] [8.45376311e-01 0.00000000e+00 7.04615151e-01] [8.45376311e-01 5.00000000e-01 7.95384849e-01] [1.54623689e-01 5.00000000e-01 7.95384849e-01] [1.54623689e-01 5.00000000e-01 2.04615151e-01] [8.45376311e-01 5.00000000e-01 2.04615151e-01] [3.45376311e-01 1.15550121e-36 7.95384849e-01] [6.54623689e-01 0.00000000e+00 7.95384849e-01] [6.54623689e-01 0.00000000e+00 2.04615151e-01] [3.45376311e-01 5.41731010e-37 2.04615151e-01] [3.45376311e-01 5.00000000e-01 2.95384849e-01] [6.54623689e-01 5.00000000e-01 2.95384849e-01] [6.54623689e-01 5.00000000e-01 7.04615151e-01] [3.45376311e-01 5.00000000e-01 7.04615151e-01] [8.02694123e-01 8.16968801e-01 3.04059085e-01] [1.97305877e-01 1.83031199e-01 3.04059085e-01] [1.97305877e-01 8.16968801e-01 6.95940915e-01] [8.02694123e-01 1.83031199e-01 6.95940915e-01] [8.02694123e-01 3.16968801e-01 8.04059085e-01] [1.97305877e-01 6.83031199e-01 8.04059085e-01] [1.97305877e-01 3.16968801e-01 1.95940915e-01] [8.02694123e-01 6.83031199e-01 1.95940915e-01] [3.02694123e-01 8.16968801e-01 8.04059085e-01] [6.97305877e-01 1.83031199e-01 8.04059085e-01] [6.97305877e-01 8.16968801e-01 1.95940915e-01] [3.02694123e-01 1.83031199e-01 1.95940915e-01] [3.02694123e-01 3.16968801e-01 3.04059085e-01] [6.97305877e-01 6.83031199e-01 3.04059085e-01] [6.97305877e-01 3.16968801e-01 6.95940915e-01] [3.02694123e-01 6.83031199e-01 6.95940915e-01] [1.97305877e-01 1.83031199e-01 6.95940915e-01] [8.02694123e-01 8.16968801e-01 6.95940915e-01] [8.02694123e-01 1.83031199e-01 3.04059085e-01] [1.97305877e-01 8.16968801e-01 3.04059085e-01] [1.97305877e-01 6.83031199e-01 1.95940915e-01] [8.02694123e-01 3.16968801e-01 1.95940915e-01] [8.02694123e-01 6.83031199e-01 8.04059085e-01] [1.97305877e-01 3.16968801e-01 8.04059085e-01] [6.97305877e-01 1.83031199e-01 1.95940915e-01] [3.02694123e-01 8.16968801e-01 1.95940915e-01] [3.02694123e-01 1.83031199e-01 8.04059085e-01] [6.97305877e-01 8.16968801e-01 8.04059085e-01] [6.97305877e-01 6.83031199e-01 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7.99082338e-01] [1.23777070e-01 3.87541215e-01 7.99082338e-01] [1.23777070e-01 1.12458785e-01 7.00917662e-01] [8.76222930e-01 8.87541215e-01 7.00917662e-01] [8.76222930e-01 1.12458785e-01 2.99082338e-01] [1.23777070e-01 8.87541215e-01 2.99082338e-01] [6.23777070e-01 6.12458785e-01 7.00917662e-01] [3.76222930e-01 3.87541215e-01 7.00917662e-01] [3.76222930e-01 6.12458785e-01 2.99082338e-01] [6.23777070e-01 3.87541215e-01 2.99082338e-01] [6.23777070e-01 1.12458785e-01 2.00917662e-01] [3.76222930e-01 8.87541215e-01 2.00917662e-01] [3.76222930e-01 1.12458785e-01 7.99082338e-01] [6.23777070e-01 8.87541215e-01 7.99082338e-01]] cellpar = Cell([[17.618017137268954, -2.7900658064497247e-37, 0.0], [2.1869174015841566e-37, 13.371798132235163, 0.0], [0.0, 0.0, 17.61313456730779]]) forces = [[-5.02579124e-47 -3.07299516e-09 0.00000000e+00] [ 5.02579124e-47 3.07299516e-09 0.00000000e+00] [-5.02579124e-47 -3.07299516e-09 0.00000000e+00] [ 5.02579124e-47 3.07299516e-09 0.00000000e+00] [-5.02579124e-47 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1.85630315e-09] [ 4.72577056e-09 -2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 -2.53634097e-09 1.85630315e-09] [ 4.72577056e-09 2.53634097e-09 1.85630315e-09] [ 4.72577056e-09 -2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 -2.53634097e-09 1.85630315e-09] [ 4.72577056e-09 2.53634097e-09 1.85630315e-09] [ 4.72577056e-09 -2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 2.53634097e-09 -1.85630315e-09] [ 4.72577056e-09 2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 -2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 2.53634097e-09 1.85630315e-09] [ 4.72577056e-09 -2.53634097e-09 1.85630315e-09] [ 4.72577056e-09 2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 -2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 2.53634097e-09 1.85630315e-09] [ 4.72577056e-09 -2.53634097e-09 1.85630315e-09] [ 4.72577056e-09 2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 -2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 2.53634097e-09 1.85630315e-09] [ 4.72577056e-09 -2.53634097e-09 1.85630315e-09] [ 4.72577056e-09 2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 -2.53634097e-09 -1.85630315e-09] [-4.72577056e-09 2.53634097e-09 1.85630315e-09] [ 4.72577056e-09 -2.53634097e-09 1.85630315e-09] [-1.08662251e-09 -9.49760355e-10 -3.93240073e-09] [ 1.08662251e-09 9.49760355e-10 -3.93240073e-09] [ 1.08662251e-09 -9.49760355e-10 3.93240073e-09] [-1.08662251e-09 9.49760355e-10 3.93240073e-09] [-1.08662251e-09 -9.49760355e-10 -3.93240073e-09] [ 1.08662251e-09 9.49760355e-10 -3.93240073e-09] [ 1.08662251e-09 -9.49760355e-10 3.93240073e-09] [-1.08662251e-09 9.49760355e-10 3.93240073e-09] [-1.08662251e-09 -9.49760355e-10 -3.93240073e-09] [ 1.08662251e-09 9.49760355e-10 -3.93240073e-09] [ 1.08662251e-09 -9.49760355e-10 3.93240073e-09] [-1.08662251e-09 9.49760355e-10 3.93240073e-09] [-1.08662251e-09 -9.49760355e-10 -3.93240073e-09] [ 1.08662251e-09 9.49760355e-10 -3.93240073e-09] [ 1.08662251e-09 -9.49760355e-10 3.93240073e-09] [-1.08662251e-09 9.49760355e-10 3.93240073e-09] [ 1.08662251e-09 9.49760355e-10 3.93240073e-09] [-1.08662251e-09 -9.49760355e-10 3.93240073e-09] [-1.08662251e-09 9.49760355e-10 -3.93240073e-09] [ 1.08662251e-09 -9.49760355e-10 -3.93240073e-09] [ 1.08662251e-09 9.49760355e-10 3.93240073e-09] [-1.08662251e-09 -9.49760355e-10 3.93240073e-09] [-1.08662251e-09 9.49760355e-10 -3.93240073e-09] [ 1.08662251e-09 -9.49760355e-10 -3.93240073e-09] [ 1.08662251e-09 9.49760355e-10 3.93240073e-09] [-1.08662251e-09 -9.49760355e-10 3.93240073e-09] [-1.08662251e-09 9.49760355e-10 -3.93240073e-09] [ 1.08662251e-09 -9.49760355e-10 -3.93240073e-09] [ 1.08662251e-09 9.49760355e-10 3.93240073e-09] [-1.08662251e-09 -9.49760355e-10 3.93240073e-09] [-1.08662251e-09 9.49760355e-10 -3.93240073e-09] [ 1.08662251e-09 -9.49760355e-10 -3.93240073e-09] [ 2.18599233e-23 -1.55543796e-24 -3.41466643e-24] [-3.39182939e-62 -2.07391728e-24 -1.59351100e-24] [ 1.09299617e-23 8.64132201e-25 -1.59351100e-24] [ 5.46498083e-24 6.91305761e-25 2.27644429e-25] [-1.82166028e-23 -1.20978508e-24 -6.82933286e-25] [-3.64332055e-24 -6.91305761e-25 -6.82933286e-25] [-3.64332055e-24 1.20978508e-24 -1.13822214e-24] [-3.64332055e-23 2.07391728e-24 -1.59351100e-24] [ 1.53239744e-46 9.36976822e-09 -2.28796598e-09] [-1.53239744e-46 -9.36976822e-09 -2.28796598e-09] [ 1.53239744e-46 9.36976822e-09 2.28796598e-09] [-1.53239744e-46 -9.36976822e-09 2.28796598e-09] [ 1.53239744e-46 9.36976822e-09 -2.28796598e-09] [-1.53239744e-46 -9.36976822e-09 -2.28796598e-09] [ 1.53239744e-46 9.36976822e-09 2.28796598e-09] [-1.53239744e-46 -9.36976822e-09 2.28796598e-09] [ 1.53239744e-46 9.36976822e-09 -2.28796598e-09] [-1.53239744e-46 -9.36976822e-09 -2.28796598e-09] [ 1.53239744e-46 9.36976822e-09 2.28796598e-09] [-1.53239744e-46 -9.36976822e-09 2.28796598e-09] [ 1.53239744e-46 9.36976822e-09 -2.28796598e-09] [-1.53239744e-46 -9.36976822e-09 -2.28796598e-09] [ 1.53239744e-46 9.36976822e-09 2.28796598e-09] [-1.53239744e-46 -9.36976822e-09 2.28796598e-09] [ 1.11668822e-46 6.82793481e-09 1.49877985e-09] [-1.11668822e-46 -6.82793481e-09 1.49877985e-09] [ 1.11668822e-46 6.82793481e-09 -1.49877985e-09] [-1.11668822e-46 -6.82793481e-09 -1.49877985e-09] [ 1.11668822e-46 6.82793481e-09 1.49877985e-09] [-1.11668822e-46 -6.82793481e-09 1.49877985e-09] [ 1.11668822e-46 6.82793481e-09 -1.49877985e-09] [-1.11668822e-46 -6.82793481e-09 -1.49877985e-09] [ 1.11668822e-46 6.82793481e-09 1.49877985e-09] [-1.11668822e-46 -6.82793481e-09 1.49877985e-09] [ 1.11668822e-46 6.82793481e-09 -1.49877985e-09] [-1.11668822e-46 -6.82793481e-09 -1.49877985e-09] [ 1.11668822e-46 6.82793481e-09 1.49877985e-09] [-1.11668822e-46 -6.82793481e-09 1.49877985e-09] [ 1.11668822e-46 6.82793481e-09 -1.49877985e-09] [-1.11668822e-46 -6.82793481e-09 -1.49877985e-09] [-1.60143058e-09 -2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 -2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 -2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 -2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 -2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 -2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 -2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 -2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 2.56831323e-09 -5.08784008e-09] [ 1.60143058e-09 2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 -2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 -2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 -2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 -2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 -2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 -2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 -2.56831323e-09 -5.08784008e-09] [-1.60143058e-09 2.56831323e-09 5.08784008e-09] [ 1.60143058e-09 -2.56831323e-09 5.08784008e-09]] stress = [-9.88621091e-12 -3.08664514e-11 -2.04191047e-11 0.00000000e+00 0.00000000e+00 1.67426269e-33] energy per atom = -6.4125008305160645 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0