element(s): ['H', 'Na', 'O', 'Si'] AFLOW prototype label: A3B3C5D_mP48_14_3e_3e_5e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9731', '0.50152425', '0.94185299', '140.1807', '0.071440556', '0.59608681', '0.40337904', '0.48712836', '0.11631266', '0.66164591', '0.66137594', '0.027257763', '0.8771172', '0.74872401', '0.48794531', '0.91451925', '0.89910936', '0.19170512', '0.83117286', '0.47902553', '0.74379232', '0.53960815', '0.99097431', '0.22771877', '0.10722628', '0.26972553', '0.48798324', '0.30589339', '0.31241371', '0.066394673', '0.42412872', '0.16268549', '0.37001246', '0.44318058', '0.57308729', '0.15187275', '0.79622751', '0.19167357', '0.29391325', '0.32754802'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.92855944 0.59608681 0.66806152] [0.51287164 0.11631266 0.82548245] [0.33862406 0.02725776 0.78425874] [0.25127599 0.48794531 0.83420476] [0.10089064 0.19170512 0.0679365 ] [0.52097447 0.74379232 0.93941738] [0.00902569 0.22771877 0.88374803] [0.73027447 0.48798324 0.96383214] [0.68758629 0.06639467 0.88828499] [0.83731451 0.37001246 0.71950491] [0.42691271 0.15187275 0.77685978] [0.80832643 0.29391325 0.86412555]] spacegroup = 14 cell = [[7.9445, 0, 0], [0, 6.0048, 0], [2.9535281265638, 0, 10.883250673195]] ========================================= Step Time Energy fmax BFGS: 0 18:06:44 -198.527420 3.694666 BFGS: 1 18:06:45 -200.383524 1.591102 BFGS: 2 18:06:45 -200.922631 2.554647 BFGS: 3 18:06:46 -201.277559 1.080097 BFGS: 4 18:06:46 -201.775951 1.049805 BFGS: 5 18:06:47 -202.066868 1.470227 BFGS: 6 18:06:47 -202.366011 1.099887 BFGS: 7 18:06:49 -202.539316 0.595797 BFGS: 8 18:06:49 -202.786040 0.948187 BFGS: 9 18:06:50 -202.989344 0.941039 BFGS: 10 18:06:52 -203.161379 0.730797 BFGS: 11 18:06:52 -203.303100 0.492446 BFGS: 12 18:06:53 -203.413249 0.570478 BFGS: 13 18:06:53 -203.507466 0.472513 BFGS: 14 18:06:53 -203.602975 0.360563 BFGS: 15 18:06:54 -203.671880 0.351420 BFGS: 16 18:06:55 -203.714753 0.326295 BFGS: 17 18:06:56 -203.753179 0.318814 BFGS: 18 18:06:57 -203.792756 0.330183 BFGS: 19 18:06:58 -203.816801 0.326665 BFGS: 20 18:06:58 -203.847125 0.336996 BFGS: 21 18:06:59 -203.877097 0.322404 BFGS: 22 18:06:59 -203.904665 0.314516 BFGS: 23 18:07:00 -203.931199 0.297269 BFGS: 24 18:07:01 -203.953852 0.281320 BFGS: 25 18:07:01 -203.975402 0.266197 BFGS: 26 18:07:02 -203.996296 0.253933 BFGS: 27 18:07:03 -204.016124 0.241609 BFGS: 28 18:07:04 -204.035307 0.231076 BFGS: 29 18:07:05 -204.051575 0.221481 BFGS: 30 18:07:05 -204.066019 0.211137 BFGS: 31 18:07:06 -204.076990 0.200876 BFGS: 32 18:07:07 -204.090068 0.190959 BFGS: 33 18:07:07 -204.105119 0.195964 BFGS: 34 18:07:07 -204.121045 0.212094 BFGS: 35 18:07:07 -204.138280 0.219410 BFGS: 36 18:07:08 -204.156581 0.218620 BFGS: 37 18:07:08 -204.175868 0.207465 BFGS: 38 18:07:09 -204.196060 0.214246 BFGS: 39 18:07:09 -204.217312 0.231629 BFGS: 40 18:07:10 -204.241265 0.236612 BFGS: 41 18:07:10 -204.257783 0.167886 BFGS: 42 18:07:11 -204.271934 0.150607 BFGS: 43 18:07:11 -204.283474 0.138040 BFGS: 44 18:07:12 -204.293538 0.125969 BFGS: 45 18:07:13 -204.300800 0.119002 BFGS: 46 18:07:13 -204.309951 0.117791 BFGS: 47 18:07:14 -204.318025 0.118271 BFGS: 48 18:07:15 -204.325439 0.119856 BFGS: 49 18:07:16 -204.332364 0.128001 BFGS: 50 18:07:16 -204.338824 0.121721 BFGS: 51 18:07:17 -204.344750 0.115270 BFGS: 52 18:07:18 -204.350083 0.112164 BFGS: 53 18:07:19 -204.354877 0.108579 BFGS: 54 18:07:20 -204.359236 0.104651 BFGS: 55 18:07:20 -204.363290 0.102999 BFGS: 56 18:07:21 -204.367141 0.105480 BFGS: 57 18:07:22 -204.370868 0.108107 BFGS: 58 18:07:23 -204.374525 0.110873 BFGS: 59 18:07:23 -204.378153 0.113816 BFGS: 60 18:07:24 -204.381808 0.117354 BFGS: 61 18:07:25 -204.385463 0.121269 BFGS: 62 18:07:26 -204.389157 0.125364 BFGS: 63 18:07:27 -204.392837 0.130237 BFGS: 64 18:07:28 -204.396430 0.141046 BFGS: 65 18:07:29 -204.399815 0.153243 BFGS: 66 18:07:30 -204.403843 0.166864 BFGS: 67 18:07:31 -204.407497 0.176077 BFGS: 68 18:07:32 -204.410978 0.186830 BFGS: 69 18:07:33 -204.414334 0.195705 BFGS: 70 18:07:35 -204.417583 0.204763 BFGS: 71 18:07:37 -204.420748 0.212328 BFGS: 72 18:07:38 -204.423827 0.219544 BFGS: 73 18:07:39 -204.426830 0.225421 BFGS: 74 18:07:40 -204.429773 0.230633 BFGS: 75 18:07:41 -204.432646 0.234693 BFGS: 76 18:07:42 -204.435499 0.238044 BFGS: 77 18:07:42 -204.438236 0.242130 BFGS: 78 18:07:43 -204.441064 0.242315 BFGS: 79 18:07:44 -204.443929 0.248428 BFGS: 80 18:07:45 -204.446474 0.249894 BFGS: 81 18:07:46 -204.449032 0.253276 BFGS: 82 18:07:47 -204.451590 0.258097 BFGS: 83 18:07:48 -204.454131 0.261021 BFGS: 84 18:07:48 -204.456659 0.263327 BFGS: 85 18:07:48 -204.459156 0.263616 BFGS: 86 18:07:49 -204.461622 0.263082 BFGS: 87 18:07:50 -204.464037 0.260326 BFGS: 88 18:07:51 -204.466403 0.256588 BFGS: 89 18:07:51 -204.468697 0.250384 BFGS: 90 18:07:52 -204.470930 0.243106 BFGS: 91 18:07:53 -204.473126 0.234043 BFGS: 92 18:07:54 -204.474897 0.232481 BFGS: 93 18:07:54 -204.476753 0.231049 BFGS: 94 18:07:55 -204.478864 0.226714 BFGS: 95 18:07:55 -204.480776 0.224811 BFGS: 96 18:07:56 -204.482885 0.221194 BFGS: 97 18:07:56 -204.485333 0.219679 BFGS: 98 18:07:57 -204.488115 0.220154 BFGS: 99 18:07:58 -204.491186 0.222835 BFGS: 100 18:07:58 -204.493918 0.227740 BFGS: 101 18:07:59 -204.497431 0.228201 BFGS: 102 18:07:59 -204.500194 0.231888 BFGS: 103 18:08:00 -204.503333 0.226597 BFGS: 104 18:08:00 -204.505805 0.223363 BFGS: 105 18:08:01 -204.507995 0.216968 BFGS: 106 18:08:03 -204.510458 0.208361 BFGS: 107 18:08:04 -204.512785 0.198807 BFGS: 108 18:08:05 -204.515124 0.191599 BFGS: 109 18:08:06 -204.517528 0.184016 BFGS: 110 18:08:07 -204.519991 0.177243 BFGS: 111 18:08:08 -204.522528 0.170406 BFGS: 112 18:08:09 -204.525133 0.163977 BFGS: 113 18:08:10 -204.527830 0.157357 BFGS: 114 18:08:11 -204.530640 0.150585 BFGS: 115 18:08:12 -204.533622 0.143048 BFGS: 116 18:08:13 -204.536850 0.134867 BFGS: 117 18:08:13 -204.540337 0.127355 BFGS: 118 18:08:15 -204.543992 0.127687 BFGS: 119 18:08:15 -204.546968 0.139703 BFGS: 120 18:08:16 -204.550148 0.161573 BFGS: 121 18:08:17 -204.552253 0.175448 BFGS: 122 18:08:17 -204.554516 0.184538 BFGS: 123 18:08:18 -204.557485 0.190323 BFGS: 124 18:08:18 -204.559885 0.188872 BFGS: 125 18:08:18 -204.562351 0.186023 BFGS: 126 18:08:19 -204.564990 0.181645 BFGS: 127 18:08:19 -204.567842 0.176531 BFGS: 128 18:08:20 -204.570585 0.171013 BFGS: 129 18:08:20 -204.573226 0.165175 BFGS: 130 18:08:21 -204.575773 0.158613 BFGS: 131 18:08:21 -204.578244 0.151811 BFGS: 132 18:08:22 -204.580620 0.149758 BFGS: 133 18:08:22 -204.583079 0.143178 BFGS: 134 18:08:23 -204.585835 0.133651 BFGS: 135 18:08:23 -204.589489 0.130579 BFGS: 136 18:08:24 -204.594621 0.123739 BFGS: 137 18:08:24 -204.599056 0.118276 BFGS: 138 18:08:25 -204.602706 0.110438 BFGS: 139 18:08:25 -204.604855 0.103022 BFGS: 140 18:08:26 -204.606650 0.095562 BFGS: 141 18:08:26 -204.608325 0.087994 BFGS: 142 18:08:27 -204.609946 0.088520 BFGS: 143 18:08:27 -204.611569 0.089547 BFGS: 144 18:08:28 -204.613215 0.090269 BFGS: 145 18:08:28 -204.614918 0.092411 BFGS: 146 18:08:29 -204.616693 0.095784 BFGS: 147 18:08:29 -204.618591 0.099865 BFGS: 148 18:08:30 -204.620677 0.105394 BFGS: 149 18:08:30 -204.622781 0.113027 BFGS: 150 18:08:31 -204.624518 0.118103 BFGS: 151 18:08:31 -204.626429 0.119571 BFGS: 152 18:08:32 -204.627776 0.121610 BFGS: 153 18:08:32 -204.629334 0.112567 BFGS: 154 18:08:33 -204.630059 0.112159 BFGS: 155 18:08:33 -204.630868 0.107921 BFGS: 156 18:08:34 -204.631469 0.113767 BFGS: 157 18:08:34 -204.631783 0.110503 BFGS: 158 18:08:35 -204.632014 0.108734 BFGS: 159 18:08:35 -204.632312 0.107715 BFGS: 160 18:08:36 -204.632714 0.110597 BFGS: 161 18:08:36 -204.633352 0.114366 BFGS: 162 18:08:37 -204.634108 0.117083 BFGS: 163 18:08:38 -204.634783 0.123600 BFGS: 164 18:08:38 -204.634986 0.125880 BFGS: 165 18:08:39 -204.635416 0.126811 BFGS: 166 18:08:39 -204.635812 0.132137 BFGS: 167 18:08:40 -204.636221 0.132548 BFGS: 168 18:08:40 -204.636586 0.129284 BFGS: 169 18:08:41 -204.636798 0.124355 BFGS: 170 18:08:41 -204.636990 0.118633 BFGS: 171 18:08:42 -204.637162 0.114438 BFGS: 172 18:08:42 -204.637356 0.114032 BFGS: 173 18:08:43 -204.637633 0.126261 BFGS: 174 18:08:43 -204.637608 0.136158 BFGS: 175 18:08:44 -204.638104 0.136455 BFGS: 176 18:08:44 -204.638406 0.135081 BFGS: 177 18:08:45 -204.639543 0.134711 BFGS: 178 18:08:45 -204.640202 0.132280 BFGS: 179 18:08:46 -204.640434 0.134732 BFGS: 180 18:08:46 -204.640582 0.121997 BFGS: 181 18:08:47 -204.640740 0.124150 BFGS: 182 18:08:48 -204.640842 0.122890 BFGS: 183 18:08:49 -204.640995 0.120895 BFGS: 184 18:08:50 -204.641242 0.117432 BFGS: 185 18:08:51 -204.641619 0.114105 BFGS: 186 18:08:51 -204.642040 0.111108 BFGS: 187 18:08:52 -204.642408 0.110251 BFGS: 188 18:08:52 -204.642627 0.110690 BFGS: 189 18:08:54 -204.642820 0.112224 BFGS: 190 18:08:55 -204.642943 0.113392 BFGS: 191 18:08:56 -204.643121 0.113783 BFGS: 192 18:08:58 -204.643204 0.112816 BFGS: 193 18:08:58 -204.643309 0.111229 BFGS: 194 18:08:59 -204.643418 0.109940 BFGS: 195 18:08:59 -204.643551 0.109321 BFGS: 196 18:09:00 -204.643658 0.110649 BFGS: 197 18:09:00 -204.643737 0.113299 BFGS: 198 18:09:01 -204.643817 0.116499 BFGS: 199 18:09:01 -204.643938 0.119957 BFGS: 200 18:09:02 -204.644137 0.123083 BFGS: 201 18:09:02 -204.644456 0.124712 BFGS: 202 18:09:03 -204.644946 0.124048 BFGS: 203 18:09:04 -204.645675 0.120536 BFGS: 204 18:09:05 -204.646647 0.114444 BFGS: 205 18:09:05 -204.647607 0.108101 BFGS: 206 18:09:06 -204.648601 0.098902 BFGS: 207 18:09:07 -204.649163 0.099229 BFGS: 208 18:09:08 -204.649403 0.101860 BFGS: 209 18:09:09 -204.649655 0.108188 BFGS: 210 18:09:10 -204.649853 0.108257 BFGS: 211 18:09:10 -204.650104 0.107565 BFGS: 212 18:09:11 -204.650243 0.104039 BFGS: 213 18:09:12 -204.650328 0.101399 BFGS: 214 18:09:13 -204.650418 0.098884 BFGS: 215 18:09:13 -204.650542 0.097200 BFGS: 216 18:09:14 -204.650734 0.096099 BFGS: 217 18:09:15 -204.650995 0.096354 BFGS: 218 18:09:16 -204.651253 0.097524 BFGS: 219 18:09:16 -204.651450 0.098874 BFGS: 220 18:09:17 -204.651615 0.099726 BFGS: 221 18:09:18 -204.651817 0.100878 BFGS: 222 18:09:18 -204.652071 0.102962 BFGS: 223 18:09:19 -204.652273 0.106052 BFGS: 224 18:09:20 -204.652335 0.108578 BFGS: 225 18:09:20 -204.652324 0.109723 BFGS: 226 18:09:21 -204.652301 0.110203 BFGS: 227 18:09:22 -204.652277 0.110358 BFGS: 228 18:09:23 -204.652267 0.110128 BFGS: 229 18:09:23 -204.652282 0.109758 BFGS: 230 18:09:24 -204.652313 0.109638 BFGS: 231 18:09:25 -204.652345 0.110076 BFGS: 232 18:09:26 -204.652362 0.110966 BFGS: 233 18:09:26 -204.652363 0.111884 BFGS: 234 18:09:27 -204.652359 0.112647 BFGS: 235 18:09:27 -204.652354 0.113426 BFGS: 236 18:09:27 -204.652357 0.114252 BFGS: 237 18:09:28 -204.652385 0.114848 BFGS: 238 18:09:28 -204.652460 0.114379 BFGS: 239 18:09:29 -204.652575 0.112231 BFGS: 240 18:09:30 -204.652662 0.109895 BFGS: 241 18:09:31 -204.652693 0.109013 BFGS: 242 18:09:31 -204.652703 0.108876 BFGS: 243 18:09:32 -204.652712 0.108906 BFGS: 244 18:09:33 -204.652726 0.109141 BFGS: 245 18:09:33 -204.652754 0.109763 BFGS: 246 18:09:34 -204.652820 0.111075 BFGS: 247 18:09:35 -204.652974 0.113534 BFGS: 248 18:09:36 -204.653222 0.115981 BFGS: 249 18:09:36 -204.653508 0.117417 BFGS: 250 18:09:37 -204.653818 0.118007 BFGS: 251 18:09:38 -204.654118 0.117915 BFGS: 252 18:09:39 -204.654367 0.117302 BFGS: 253 18:09:40 -204.654522 0.116299 BFGS: 254 18:09:41 -204.654561 0.117748 BFGS: 255 18:09:41 -204.654586 0.117041 BFGS: 256 18:09:42 -204.654742 0.113226 BFGS: 257 18:09:43 -204.654929 0.111831 BFGS: 258 18:09:44 -204.655408 0.109398 BFGS: 259 18:09:45 -204.656195 0.106914 BFGS: 260 18:09:46 -204.656755 0.105912 BFGS: 261 18:09:47 -204.657248 0.105381 BFGS: 262 18:09:48 -204.657700 0.105089 BFGS: 263 18:09:48 -204.658115 0.104948 BFGS: 264 18:09:49 -204.658495 0.104916 BFGS: 265 18:09:49 -204.658837 0.104969 BFGS: 266 18:09:50 -204.659141 0.105091 BFGS: 267 18:09:50 -204.659407 0.105274 BFGS: 268 18:09:51 -204.659634 0.105510 BFGS: 269 18:09:51 -204.659822 0.105794 BFGS: 270 18:09:52 -204.659973 0.106123 BFGS: 271 18:09:52 -204.660086 0.106492 BFGS: 272 18:09:53 -204.660164 0.106898 BFGS: 273 18:09:54 -204.660208 0.107333 BFGS: 274 18:09:54 -204.660223 0.107787 BFGS: 275 18:09:55 -204.660221 0.108176 BFGS: 276 18:09:55 -204.660233 0.108355 BFGS: 277 18:09:56 -204.660291 0.108575 BFGS: 278 18:09:56 -204.660391 0.108674 BFGS: 279 18:09:57 -204.660541 0.108645 BFGS: 280 18:09:57 -204.660738 0.108494 BFGS: 281 18:09:58 -204.660981 0.108231 BFGS: 282 18:09:58 -204.661266 0.107865 BFGS: 283 18:09:59 -204.661589 0.107406 BFGS: 284 18:09:59 -204.661946 0.106861 BFGS: 285 18:10:00 -204.662335 0.106237 BFGS: 286 18:10:00 -204.662753 0.105540 BFGS: 287 18:10:01 -204.663196 0.104776 BFGS: 288 18:10:01 -204.663664 0.103947 BFGS: 289 18:10:02 -204.664154 0.103059 BFGS: 290 18:10:02 -204.664663 0.102115 BFGS: 291 18:10:03 -204.665190 0.101118 BFGS: 292 18:10:03 -204.665733 0.100070 BFGS: 293 18:10:04 -204.666290 0.098974 BFGS: 294 18:10:04 -204.666859 0.097834 BFGS: 295 18:10:05 -204.667440 0.096651 BFGS: 296 18:10:05 -204.668029 0.095428 BFGS: 297 18:10:06 -204.668626 0.094168 BFGS: 298 18:10:06 -204.669229 0.092872 BFGS: 299 18:10:07 -204.669836 0.091543 BFGS: 300 18:10:07 -204.670446 0.090184 BFGS: 301 18:10:08 -204.671058 0.088797 BFGS: 302 18:10:08 -204.671670 0.087383 BFGS: 303 18:10:09 -204.672280 0.085946 BFGS: 304 18:10:09 -204.672888 0.084486 BFGS: 305 18:10:10 -204.673493 0.083007 BFGS: 306 18:10:10 -204.674092 0.081510 BFGS: 307 18:10:11 -204.674687 0.079997 BFGS: 308 18:10:11 -204.675276 0.078467 BFGS: 309 18:10:12 -204.675855 0.076918 BFGS: 310 18:10:12 -204.676425 0.075370 BFGS: 311 18:10:13 -204.676984 0.073817 BFGS: 312 18:10:13 -204.677533 0.072259 BFGS: 313 18:10:14 -204.678071 0.070698 BFGS: 314 18:10:14 -204.678598 0.069135 BFGS: 315 18:10:15 -204.679113 0.067570 BFGS: 316 18:10:15 -204.679615 0.066003 BFGS: 317 18:10:16 -204.680106 0.064437 BFGS: 318 18:10:16 -204.680585 0.062871 BFGS: 319 18:10:16 -204.681051 0.061306 BFGS: 320 18:10:17 -204.681505 0.059743 BFGS: 321 18:10:17 -204.681947 0.058182 BFGS: 322 18:10:18 -204.682376 0.056623 BFGS: 323 18:10:18 -204.682792 0.055068 BFGS: 324 18:10:19 -204.683196 0.053516 BFGS: 325 18:10:19 -204.683587 0.051968 BFGS: 326 18:10:20 -204.683965 0.050423 BFGS: 327 18:10:20 -204.684331 0.048883 BFGS: 328 18:10:21 -204.684685 0.047347 BFGS: 329 18:10:21 -204.685027 0.045815 BFGS: 330 18:10:22 -204.685356 0.044286 BFGS: 331 18:10:22 -204.685673 0.042759 BFGS: 332 18:10:23 -204.685977 0.041231 BFGS: 333 18:10:23 -204.686270 0.039696 BFGS: 334 18:10:24 -204.686546 0.038111 BFGS: 335 18:10:24 -204.686815 0.036213 BFGS: 336 18:10:25 -204.687067 0.034541 BFGS: 337 18:10:25 -204.687308 0.032768 BFGS: 338 18:10:26 -204.687535 0.031014 BFGS: 339 18:10:26 -204.687750 0.029361 BFGS: 340 18:10:27 -204.687952 0.027642 BFGS: 341 18:10:27 -204.688142 0.025952 BFGS: 342 18:10:28 -204.688320 0.024277 BFGS: 343 18:10:28 -204.688486 0.022624 BFGS: 344 18:10:29 -204.688641 0.020993 BFGS: 345 18:10:29 -204.688786 0.019386 BFGS: 346 18:10:30 -204.688919 0.017802 BFGS: 347 18:10:30 -204.689042 0.016244 BFGS: 348 18:10:31 -204.689156 0.014713 BFGS: 349 18:10:31 -204.689260 0.013443 BFGS: 350 18:10:32 -204.689354 0.012794 BFGS: 351 18:10:32 -204.689440 0.012124 BFGS: 352 18:10:33 -204.689517 0.011434 BFGS: 353 18:10:33 -204.689586 0.010720 BFGS: 354 18:10:34 -204.689648 0.009982 BFGS: 355 18:10:34 -204.689702 0.009219 BFGS: 356 18:10:35 -204.689749 0.008426 BFGS: 357 18:10:35 -204.689790 0.007602 BFGS: 358 18:10:36 -204.689825 0.006740 BFGS: 359 18:10:36 -204.689854 0.005908 BFGS: 360 18:10:37 -204.689878 0.005450 BFGS: 361 18:10:37 -204.689898 0.004879 BFGS: 362 18:10:38 -204.689914 0.004126 BFGS: 363 18:10:38 -204.689928 0.003333 BFGS: 364 18:10:39 -204.689937 0.003184 BFGS: 365 18:10:39 -204.689941 0.002064 BFGS: 366 18:10:40 -204.689936 0.000699 BFGS: 367 18:10:40 -204.689932 0.000398 BFGS: 368 18:10:41 -204.689932 0.000337 BFGS: 369 18:10:41 -204.689933 0.000334 BFGS: 370 18:10:42 -204.689935 0.000324 BFGS: 371 18:10:42 -204.689937 0.000259 BFGS: 372 18:10:43 -204.689939 0.000149 BFGS: 373 18:10:43 -204.689940 0.000065 BFGS: 374 18:10:44 -204.689940 0.000020 BFGS: 375 18:10:44 -204.689940 0.000005 BFGS: 376 18:10:45 -204.689940 0.000005 BFGS: 377 18:10:45 -204.689940 0.000003 BFGS: 378 18:10:46 -204.689940 0.000001 BFGS: 379 18:10:47 -204.689940 0.000000 BFGS: 380 18:10:47 -204.689940 0.000000 BFGS: 381 18:10:48 -204.689940 0.000000 BFGS: 382 18:10:48 -204.689940 0.000000 BFGS: 383 18:10:49 -204.689940 0.000001 BFGS: 384 18:10:50 -204.689940 0.000000 BFGS: 385 18:10:51 -204.689940 0.000000 BFGS: 386 18:10:53 -204.689940 0.000000 BFGS: 387 18:10:53 -204.689940 0.000000 BFGS: 388 18:10:54 -204.689940 0.000000 BFGS: 389 18:10:55 -204.689940 0.000000 BFGS: 390 18:10:55 -204.689940 0.000000 BFGS: 391 18:10:56 -204.689940 0.000001 BFGS: 392 18:10:57 -204.689940 0.000000 BFGS: 393 18:10:58 -204.689940 0.000000 BFGS: 394 18:10:59 -204.689940 0.000000 BFGS: 395 18:11:00 -204.689940 0.000000 BFGS: 396 18:11:00 -204.689940 0.000000 BFGS: 397 18:11:01 -204.689940 0.000000 BFGS: 398 18:11:02 -204.689940 0.000000 BFGS: 399 18:11:02 -204.689940 0.000000 BFGS: 400 18:11:03 -204.689940 0.000000 Minimization converged after 400 steps. Maximum force component: 4.514784158432638e-09 eV/Angstrom Maximum stress component: 9.946507451724366e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.9364092 0.65565092 0.65876505] [0.0635908 0.15565092 0.84123495] [0.0635908 0.34434908 0.34123495] [0.9364092 0.84434908 0.15876505] [0.4245779 0.0773021 0.82594155] [0.5754221 0.5773021 0.67405845] [0.5754221 0.9226979 0.17405845] [0.4245779 0.4226979 0.32594155] [0.2998072 0.01117512 0.75724924] [0.7001928 0.51117512 0.74275076] [0.7001928 0.98882488 0.24275076] [0.2998072 0.48882488 0.25724924] [0.31415309 0.53563247 0.8194951 ] [0.68584691 0.03563247 0.6805049 ] [0.68584691 0.46436753 0.1805049 ] [0.31415309 0.96436753 0.3194951 ] [0.04269607 0.20100041 0.09697814] [0.95730393 0.70100041 0.40302186] [0.95730393 0.79899959 0.90302186] [0.04269607 0.29899959 0.59697814] [0.56837314 0.74027926 0.95141043] [0.43162686 0.24027926 0.54858957] [0.43162686 0.25972074 0.04858957] [0.56837314 0.75972074 0.45141043] [0.98282771 0.26299034 0.8964184 ] [0.01717229 0.76299034 0.6035816 ] [0.01717229 0.73700966 0.1035816 ] [0.98282771 0.23700966 0.3964184 ] [0.68352404 0.42395369 0.99044049] [0.31647596 0.92395369 0.50955951] [0.31647596 0.57604631 0.00955951] [0.68352404 0.07604631 0.49044049] [0.73572807 0.00584809 0.92198127] [0.26427193 0.50584809 0.57801873] [0.26427193 0.99415191 0.07801873] [0.73572807 0.49415191 0.42198127] [0.80940216 0.30756606 0.75421099] [0.19059784 0.80756606 0.74578901] [0.19059784 0.69243394 0.24578901] [0.80940216 0.19243394 0.25421099] [0.38332403 0.13385154 0.76270822] [0.61667597 0.63385154 0.73729178] [0.61667597 0.86614846 0.23729178] [0.38332403 0.36614846 0.26270822] [0.80171224 0.25688213 0.89110445] [0.19828776 0.75688213 0.60889555] [0.19828776 0.74311787 0.10889555] [0.80171224 0.24311787 0.39110445]] cellpar = Cell([[8.772309308158063, -4.443773081052184e-17, 1.2292688414516773], [7.556663335147608e-18, 5.961413183970201, 7.425727890854881e-19], [2.6082059186807744, -1.5403377318197877e-17, 11.38611491920331]]) forces = [[-1.98768693e-09 -4.34621249e-09 2.85636896e-09] [ 1.98768693e-09 -4.34621249e-09 -2.85636896e-09] [ 1.98768693e-09 4.34621249e-09 -2.85636896e-09] [-1.98768693e-09 4.34621249e-09 2.85636896e-09] [ 1.04326728e-09 -4.91155038e-10 1.14494894e-09] [-1.04326728e-09 -4.91155038e-10 -1.14494894e-09] [-1.04326728e-09 4.91155038e-10 -1.14494894e-09] [ 1.04326728e-09 4.91155038e-10 1.14494894e-09] [-5.38190140e-10 -2.09864304e-10 4.36179747e-10] [ 5.38190140e-10 -2.09864304e-10 -4.36179747e-10] [ 5.38190140e-10 2.09864304e-10 -4.36179747e-10] [-5.38190140e-10 2.09864304e-10 4.36179747e-10] [ 3.18053547e-10 2.93256766e-10 2.18031521e-10] [-3.18053547e-10 2.93256766e-10 -2.18031521e-10] [-3.18053547e-10 -2.93256766e-10 -2.18031521e-10] [ 3.18053547e-10 -2.93256766e-10 2.18031521e-10] [-1.06536634e-09 -1.39007208e-09 1.57842696e-09] [ 1.06536634e-09 -1.39007208e-09 -1.57842696e-09] [ 1.06536634e-09 1.39007208e-09 -1.57842696e-09] [-1.06536634e-09 1.39007208e-09 1.57842696e-09] [ 1.92172492e-10 -1.43075276e-09 -4.56723971e-11] [-1.92172492e-10 -1.43075276e-09 4.56723971e-11] [-1.92172492e-10 1.43075276e-09 4.56723971e-11] [ 1.92172492e-10 1.43075276e-09 -4.56723971e-11] [-4.11375411e-09 4.46286017e-09 4.51478416e-09] [ 4.11375411e-09 4.46286017e-09 -4.51478416e-09] [ 4.11375411e-09 -4.46286017e-09 -4.51478416e-09] [-4.11375411e-09 -4.46286017e-09 4.51478416e-09] [ 1.71942626e-09 -2.72896123e-09 -2.55124755e-09] [-1.71942626e-09 -2.72896123e-09 2.55124755e-09] [-1.71942626e-09 2.72896123e-09 2.55124755e-09] [ 1.71942626e-09 2.72896123e-09 -2.55124755e-09] [ 7.23326001e-10 5.66876099e-10 -1.04111289e-10] [-7.23326001e-10 5.66876099e-10 1.04111289e-10] [-7.23326001e-10 -5.66876099e-10 1.04111289e-10] [ 7.23326001e-10 -5.66876099e-10 -1.04111289e-10] [ 1.13564313e-09 -2.47835599e-09 3.66050300e-09] [-1.13564313e-09 -2.47835599e-09 -3.66050300e-09] [-1.13564313e-09 2.47835599e-09 -3.66050300e-09] [ 1.13564313e-09 2.47835599e-09 3.66050300e-09] [-5.55879852e-10 9.33562919e-10 -2.20070264e-09] [ 5.55879852e-10 9.33562919e-10 2.20070264e-09] [ 5.55879852e-10 -9.33562919e-10 2.20070264e-09] [-5.55879852e-10 -9.33562919e-10 -2.20070264e-09] [-3.97987767e-09 3.18919944e-09 -2.52109266e-09] [ 3.97987767e-09 3.18919944e-09 2.52109266e-09] [ 3.97987767e-09 -3.18919944e-09 2.52109266e-09] [-3.97987767e-09 -3.18919944e-09 -2.52109266e-09]] stress = [ 6.97249508e-11 7.54297302e-11 9.94650745e-11 -3.62657399e-29 -6.79203765e-12 -4.26260218e-29] energy per atom = -4.213207393322461 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0