element(s): ['H', 'Na', 'O'] AFLOW prototype label: A3BC2_oP48_61_3c_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.1701', '1.0030956', '1.8747022', '0.43122511', '0.10460926', '0.86788551', '0.72247611', '0.93183865', '0.6342557', '0.56270766', '0.37729259', '0.79238022', '0.85973277', '0.20059003', '0.93996039', '0.88661157', '0.94672935', '0.6282182', '0.96971341', '0.85503132', '0.87483838'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'Na', 'O', 'O'] representative atom coordinates = [[0.43122511 0.10460926 0.86788551] [0.72247611 0.93183865 0.6342557 ] [0.56270766 0.37729259 0.79238022] [0.85973277 0.20059003 0.93996039] [0.88661157 0.94672935 0.6282182 ] [0.96971341 0.85503132 0.87483838]] spacegroup = 61 cell = [[6.1701, 0, 0], [0, 6.1892, 0], [0, 0, 11.5671]] ========================================= Step Time Energy fmax BFGS: 0 15:20:00 -173.868377 1.780957 BFGS: 1 15:20:00 -174.676199 1.539501 BFGS: 2 15:20:01 -175.481538 1.085835 BFGS: 3 15:20:02 -176.013501 0.867174 BFGS: 4 15:20:02 -176.306409 0.585479 BFGS: 5 15:20:03 -176.401898 0.403186 BFGS: 6 15:20:04 -176.504792 0.326212 BFGS: 7 15:20:05 -176.557634 0.317307 BFGS: 8 15:20:06 -176.613820 0.310224 BFGS: 9 15:20:07 -176.677244 0.356136 BFGS: 10 15:20:09 -176.744560 0.400361 BFGS: 11 15:20:10 -176.782884 0.298622 BFGS: 12 15:20:11 -176.842080 0.219234 BFGS: 13 15:20:12 -176.872388 0.219666 BFGS: 14 15:20:14 -176.909598 0.245374 BFGS: 15 15:20:16 -176.942641 0.200587 BFGS: 16 15:20:18 -176.959329 0.179729 BFGS: 17 15:20:20 -176.968319 0.175133 BFGS: 18 15:20:22 -176.978665 0.163825 BFGS: 19 15:20:23 -176.985870 0.148937 BFGS: 20 15:20:24 -176.990262 0.140161 BFGS: 21 15:20:25 -176.994258 0.130054 BFGS: 22 15:20:26 -176.999923 0.122832 BFGS: 23 15:20:28 -177.005085 0.119231 BFGS: 24 15:20:29 -177.008959 0.116516 BFGS: 25 15:20:30 -177.011562 0.117990 BFGS: 26 15:20:31 -177.017578 0.118664 BFGS: 27 15:20:33 -177.024814 0.122643 BFGS: 28 15:20:34 -177.031903 0.134775 BFGS: 29 15:20:36 -177.039367 0.114165 BFGS: 30 15:20:37 -177.045662 0.106487 BFGS: 31 15:20:40 -177.050413 0.101387 BFGS: 32 15:20:42 -177.054259 0.096137 BFGS: 33 15:20:43 -177.058465 0.113887 BFGS: 34 15:20:45 -177.063666 0.123691 BFGS: 35 15:20:46 -177.069845 0.126281 BFGS: 36 15:20:47 -177.076729 0.122760 BFGS: 37 15:20:49 -177.083930 0.114201 BFGS: 38 15:20:51 -177.091018 0.101962 BFGS: 39 15:20:52 -177.097606 0.095294 BFGS: 40 15:20:54 -177.103434 0.102871 BFGS: 41 15:20:56 -177.108422 0.110608 BFGS: 42 15:20:58 -177.112486 0.112610 BFGS: 43 15:21:00 -177.116022 0.118830 BFGS: 44 15:21:03 -177.119527 0.132093 BFGS: 45 15:21:04 -177.123004 0.133962 BFGS: 46 15:21:05 -177.126808 0.144608 BFGS: 47 15:21:07 -177.130958 0.151063 BFGS: 48 15:21:09 -177.135509 0.153981 BFGS: 49 15:21:11 -177.138200 0.154060 BFGS: 50 15:21:11 -177.141540 0.145483 BFGS: 51 15:21:12 -177.143638 0.144540 BFGS: 52 15:21:13 -177.146889 0.140287 BFGS: 53 15:21:14 -177.153190 0.141393 BFGS: 54 15:21:15 -177.158571 0.142968 BFGS: 55 15:21:17 -177.163656 0.144975 BFGS: 56 15:21:18 -177.168882 0.146232 BFGS: 57 15:21:19 -177.174211 0.145930 BFGS: 58 15:21:20 -177.178399 0.147538 BFGS: 59 15:21:21 -177.182876 0.147510 BFGS: 60 15:21:22 -177.187174 0.145626 BFGS: 61 15:21:23 -177.191407 0.142718 BFGS: 62 15:21:24 -177.195659 0.138663 BFGS: 63 15:21:25 -177.199990 0.133776 BFGS: 64 15:21:26 -177.204434 0.128260 BFGS: 65 15:21:27 -177.209004 0.122293 BFGS: 66 15:21:28 -177.213687 0.115988 BFGS: 67 15:21:29 -177.218437 0.109389 BFGS: 68 15:21:31 -177.223231 0.102598 BFGS: 69 15:21:32 -177.227997 0.095591 BFGS: 70 15:21:33 -177.232661 0.088414 BFGS: 71 15:21:36 -177.237141 0.081084 BFGS: 72 15:21:38 -177.241360 0.073632 BFGS: 73 15:21:39 -177.245253 0.066081 BFGS: 74 15:21:41 -177.248780 0.058447 BFGS: 75 15:21:44 -177.251947 0.050774 BFGS: 76 15:21:47 -177.254908 0.050121 BFGS: 77 15:21:48 -177.257623 0.053405 BFGS: 78 15:21:51 -177.260296 0.061027 BFGS: 79 15:21:54 -177.264191 0.061363 BFGS: 80 15:21:55 -177.268512 0.069449 BFGS: 81 15:21:57 -177.273026 0.067219 BFGS: 82 15:21:58 -177.277369 0.069934 BFGS: 83 15:22:01 -177.281788 0.070616 BFGS: 84 15:22:04 -177.285911 0.069185 BFGS: 85 15:22:06 -177.289677 0.066114 BFGS: 86 15:22:08 -177.293062 0.064159 BFGS: 87 15:22:10 -177.296146 0.062686 BFGS: 88 15:22:13 -177.298989 0.063739 BFGS: 89 15:22:14 -177.301632 0.064532 BFGS: 90 15:22:17 -177.303978 0.065129 BFGS: 91 15:22:18 -177.306312 0.065529 BFGS: 92 15:22:20 -177.308500 0.065780 BFGS: 93 15:22:23 -177.310559 0.065997 BFGS: 94 15:22:26 -177.312507 0.066192 BFGS: 95 15:22:27 -177.314392 0.066403 BFGS: 96 15:22:29 -177.316273 0.066753 BFGS: 97 15:22:30 -177.318175 0.067022 BFGS: 98 15:22:31 -177.320185 0.067255 BFGS: 99 15:22:32 -177.322291 0.067455 BFGS: 100 15:22:35 -177.324510 0.067656 BFGS: 101 15:22:37 -177.326855 0.067863 BFGS: 102 15:22:39 -177.329331 0.068107 BFGS: 103 15:22:42 -177.331945 0.068399 BFGS: 104 15:22:43 -177.334696 0.072678 BFGS: 105 15:22:45 -177.337405 0.080301 BFGS: 106 15:22:46 -177.340397 0.088617 BFGS: 107 15:22:48 -177.343577 0.092611 BFGS: 108 15:22:51 -177.347746 0.109026 BFGS: 109 15:22:54 -177.349723 0.215077 BFGS: 110 15:22:55 -177.354867 0.202331 BFGS: 111 15:22:57 -177.359696 0.201866 BFGS: 112 15:23:00 -177.364362 0.204533 BFGS: 113 15:23:02 -177.368925 0.207702 BFGS: 114 15:23:03 -177.373296 0.208847 BFGS: 115 15:23:05 -177.377429 0.207351 BFGS: 116 15:23:07 -177.381541 0.205877 BFGS: 117 15:23:08 -177.385493 0.198842 BFGS: 118 15:23:09 -177.389186 0.191256 BFGS: 119 15:23:12 -177.392540 0.182344 BFGS: 120 15:23:14 -177.395590 0.173345 BFGS: 121 15:23:15 -177.398347 0.163655 BFGS: 122 15:23:16 -177.400788 0.154856 BFGS: 123 15:23:18 -177.402986 0.147812 BFGS: 124 15:23:21 -177.404935 0.149514 BFGS: 125 15:23:22 -177.406772 0.149840 BFGS: 126 15:23:24 -177.408460 0.153001 BFGS: 127 15:23:26 -177.410295 0.151829 BFGS: 128 15:23:28 -177.411983 0.156656 BFGS: 129 15:23:30 -177.414567 0.165602 BFGS: 130 15:23:31 -177.417636 0.165555 BFGS: 131 15:23:33 -177.422300 0.170003 BFGS: 132 15:23:35 -177.426857 0.174125 BFGS: 133 15:23:36 -177.433479 0.178826 BFGS: 134 15:23:38 -177.439303 0.216868 BFGS: 135 15:23:39 -177.443670 0.241728 BFGS: 136 15:23:40 -177.446870 0.245661 BFGS: 137 15:23:42 -177.449444 0.243194 BFGS: 138 15:23:43 -177.452206 0.220192 BFGS: 139 15:23:45 -177.454582 0.192929 BFGS: 140 15:23:47 -177.456604 0.165398 BFGS: 141 15:23:49 -177.459401 0.163040 BFGS: 142 15:23:50 -177.461952 0.163267 BFGS: 143 15:23:52 -177.464654 0.164098 BFGS: 144 15:23:53 -177.467687 0.163631 BFGS: 145 15:23:54 -177.471303 0.162576 BFGS: 146 15:23:56 -177.475783 0.160626 BFGS: 147 15:23:57 -177.481390 0.158255 BFGS: 148 15:23:58 -177.488586 0.156374 BFGS: 149 15:23:59 -177.496631 0.182772 BFGS: 150 15:24:00 -177.503047 0.226377 BFGS: 151 15:24:02 -177.509086 0.254226 BFGS: 152 15:24:03 -177.515978 0.275930 BFGS: 153 15:24:05 -177.522612 0.277622 BFGS: 154 15:24:07 -177.526263 0.261886 BFGS: 155 15:24:09 -177.529226 0.246189 BFGS: 156 15:24:12 -177.531884 0.233926 BFGS: 157 15:24:14 -177.534417 0.221422 BFGS: 158 15:24:15 -177.536930 0.210643 BFGS: 159 15:24:17 -177.539420 0.200655 BFGS: 160 15:24:19 -177.541676 0.200989 BFGS: 161 15:24:21 -177.544203 0.200829 BFGS: 162 15:24:23 -177.547111 0.200355 BFGS: 163 15:24:25 -177.550493 0.198777 BFGS: 164 15:24:27 -177.554501 0.197890 BFGS: 165 15:24:31 -177.559288 0.195321 BFGS: 166 15:24:33 -177.565082 0.194140 BFGS: 167 15:24:35 -177.571738 0.190472 BFGS: 168 15:24:38 -177.579740 0.189281 BFGS: 169 15:24:41 -177.588198 0.189538 BFGS: 170 15:24:41 -177.600450 0.182681 BFGS: 171 15:24:42 -177.614266 0.170560 BFGS: 172 15:24:43 -177.621964 0.174066 BFGS: 173 15:24:44 -177.628956 0.166508 BFGS: 174 15:24:45 -177.634235 0.167944 BFGS: 175 15:24:47 -177.639410 0.165696 BFGS: 176 15:24:50 -177.644071 0.166051 BFGS: 177 15:24:51 -177.648535 0.166137 BFGS: 178 15:24:53 -177.652607 0.166441 BFGS: 179 15:24:55 -177.656405 0.167744 BFGS: 180 15:24:58 -177.659847 0.168166 BFGS: 181 15:25:01 -177.663068 0.171777 BFGS: 182 15:25:01 -177.666002 0.174718 BFGS: 183 15:25:03 -177.668788 0.182960 BFGS: 184 15:25:05 -177.671392 0.182240 BFGS: 185 15:25:07 -177.673994 0.188629 BFGS: 186 15:25:09 -177.676629 0.173109 BFGS: 187 15:25:11 -177.679142 0.179715 BFGS: 188 15:25:13 -177.681130 0.169062 BFGS: 189 15:25:14 -177.681997 0.169565 BFGS: 190 15:25:17 -177.682382 0.168149 BFGS: 191 15:25:19 -177.682561 0.167024 BFGS: 192 15:25:21 -177.682806 0.167841 BFGS: 193 15:25:23 -177.683315 0.167631 BFGS: 194 15:25:24 -177.684108 0.170635 BFGS: 195 15:25:25 -177.685452 0.169827 BFGS: 196 15:25:27 -177.689326 0.190061 BFGS: 197 15:25:28 -177.690934 0.190819 BFGS: 198 15:25:31 -177.691676 0.204715 BFGS: 199 15:25:33 -177.691797 0.206939 BFGS: 200 15:25:35 -177.692332 0.203947 BFGS: 201 15:25:38 -177.692424 0.202552 BFGS: 202 15:25:39 -177.692442 0.202383 BFGS: 203 15:25:41 -177.692486 0.202847 BFGS: 204 15:25:42 -177.692501 0.204094 BFGS: 205 15:25:48 -177.692530 0.203630 BFGS: 206 15:25:51 -177.692473 0.202784 BFGS: 207 15:25:52 -177.692567 0.203263 BFGS: 208 15:25:53 -177.692579 0.203247 BFGS: 209 15:25:55 -177.692610 0.203441 BFGS: 210 15:25:58 -177.692441 0.203715 BFGS: 211 15:25:59 -177.692608 0.203282 BFGS: 212 15:26:01 -177.692099 0.202573 BFGS: 213 15:26:01 -177.692500 0.202543 BFGS: 214 15:26:03 -177.692450 0.203867 BFGS: 215 15:26:04 -177.692624 0.202855 BFGS: 216 15:26:05 -177.692665 0.202994 BFGS: 217 15:26:06 -177.692190 0.203933 BFGS: 218 15:26:08 -177.692563 0.203329 BFGS: 219 15:26:10 -177.691481 0.200806 BFGS: 220 15:26:14 -177.692460 0.202018 BFGS: 221 15:26:17 -177.692182 0.204366 BFGS: 222 15:26:19 -177.692716 0.202789 BFGS: 223 15:26:22 -177.692606 0.203134 BFGS: 224 15:26:25 -177.692698 0.202989 BFGS: 225 15:26:26 -177.691269 0.199200 BFGS: 226 15:26:28 -177.692440 0.201315 BFGS: 227 15:26:30 -177.692232 0.204323 BFGS: 228 15:26:31 -177.692749 0.202364 BFGS: 229 15:26:35 -177.692734 0.202826 BFGS: 230 15:26:37 -177.692807 0.202611 BFGS: 231 15:26:40 -177.692840 0.202615 BFGS: 232 15:26:43 -177.692708 0.203169 BFGS: 233 15:26:44 -177.692856 0.202393 BFGS: 234 15:26:46 -177.692284 0.199481 BFGS: 235 15:26:48 -177.693823 0.197502 BFGS: 236 15:26:49 -177.693631 0.200435 BFGS: 237 15:26:51 -177.694289 0.196274 BFGS: 238 15:26:52 -177.695514 0.192843 BFGS: 239 15:26:53 -177.696103 0.188783 BFGS: 240 15:26:57 -177.696532 0.186757 BFGS: 241 15:26:58 -177.696933 0.184458 BFGS: 242 15:27:00 -177.697242 0.181086 BFGS: 243 15:27:03 -177.697461 0.178076 BFGS: 244 15:27:06 -177.697595 0.174821 BFGS: 245 15:27:08 -177.697652 0.171651 BFGS: 246 15:27:10 -177.697672 0.169965 BFGS: 247 15:27:11 -177.697720 0.168160 BFGS: 248 15:27:12 -177.697707 0.165451 BFGS: 249 15:27:13 -177.697790 0.167639 BFGS: 250 15:27:15 -177.697865 0.170338 BFGS: 251 15:27:18 -177.697877 0.170916 BFGS: 252 15:27:21 -177.697891 0.171320 BFGS: 253 15:27:23 -177.697886 0.170960 BFGS: 254 15:27:24 -177.697881 0.170461 BFGS: 255 15:27:26 -177.697878 0.170177 BFGS: 256 15:27:28 -177.697874 0.169938 BFGS: 257 15:27:30 -177.697874 0.169971 BFGS: 258 15:27:31 -177.697877 0.170180 BFGS: 259 15:27:33 -177.697882 0.170457 BFGS: 260 15:27:35 -177.697888 0.170571 BFGS: 261 15:27:37 -177.697890 0.170490 BFGS: 262 15:27:39 -177.697890 0.170333 BFGS: 263 15:27:41 -177.697890 0.170207 BFGS: 264 15:27:43 -177.697889 0.170120 BFGS: 265 15:27:45 -177.697889 0.170077 BFGS: 266 15:27:46 -177.697888 0.170055 BFGS: 267 15:27:47 -177.697888 0.170057 BFGS: 268 15:27:50 -177.697888 0.170072 BFGS: 269 15:27:51 -177.697888 0.170082 BFGS: 270 15:27:52 -177.697888 0.170095 BFGS: 271 15:27:53 -177.697888 0.170098 BFGS: 272 15:27:54 -177.697888 0.170105 BFGS: 273 15:27:55 -177.697888 0.170109 BFGS: 274 15:27:55 -177.697888 0.170116 BFGS: 275 15:27:56 -177.697888 0.170126 BFGS: 276 15:27:57 -177.697888 0.170139 BFGS: 277 15:27:59 -177.697888 0.170159 BFGS: 278 15:28:01 -177.697888 0.170187 BFGS: 279 15:28:04 -177.697887 0.170228 BFGS: 280 15:28:05 -177.697887 0.170288 BFGS: 281 15:28:06 -177.697886 0.170379 BFGS: 282 15:28:08 -177.697885 0.170516 BFGS: 283 15:28:08 -177.697886 0.170723 BFGS: 284 15:28:08 -177.697893 0.171041 BFGS: 285 15:28:09 -177.697917 0.171528 BFGS: 286 15:28:10 -177.697990 0.172275 BFGS: 287 15:28:11 -177.698200 0.173417 BFGS: 288 15:28:12 -177.698777 0.175146 BFGS: 289 15:28:14 -177.700324 0.177691 BFGS: 290 15:28:15 -177.703348 0.179991 BFGS: 291 15:28:15 -177.706782 0.180807 BFGS: 292 15:28:16 -177.710633 0.181821 BFGS: 293 15:28:17 -177.714494 0.181225 BFGS: 294 15:28:18 -177.718510 0.180127 BFGS: 295 15:28:18 -177.722616 0.178692 BFGS: 296 15:28:18 -177.726785 0.176993 BFGS: 297 15:28:19 -177.731001 0.175092 BFGS: 298 15:28:19 -177.735252 0.173019 BFGS: 299 15:28:19 -177.739525 0.170802 BFGS: 300 15:28:20 -177.743811 0.168460 BFGS: 301 15:28:21 -177.748100 0.166008 BFGS: 302 15:28:22 -177.752385 0.163462 BFGS: 303 15:28:25 -177.756656 0.161307 BFGS: 304 15:28:26 -177.760908 0.159112 BFGS: 305 15:28:29 -177.765134 0.156775 BFGS: 306 15:28:31 -177.769321 0.154313 BFGS: 307 15:28:33 -177.773577 0.151705 BFGS: 308 15:28:35 -177.777729 0.149114 BFGS: 309 15:28:37 -177.781838 0.146392 BFGS: 310 15:28:39 -177.785923 0.143586 BFGS: 311 15:28:41 -177.789936 0.140706 BFGS: 312 15:28:42 -177.793875 0.137779 BFGS: 313 15:28:43 -177.797755 0.134803 BFGS: 314 15:28:45 -177.801575 0.131784 BFGS: 315 15:28:48 -177.805328 0.128728 BFGS: 316 15:28:50 -177.809014 0.125645 BFGS: 317 15:28:53 -177.812630 0.122534 BFGS: 318 15:28:55 -177.816174 0.119403 BFGS: 319 15:28:57 -177.819644 0.116252 BFGS: 320 15:28:59 -177.823039 0.113086 BFGS: 321 15:29:00 -177.826363 0.109905 BFGS: 322 15:29:01 -177.829597 0.106707 BFGS: 323 15:29:02 -177.832791 0.103473 BFGS: 324 15:29:03 -177.835871 0.100292 BFGS: 325 15:29:04 -177.838872 0.097044 BFGS: 326 15:29:06 -177.841596 0.093714 BFGS: 327 15:29:07 -177.848972 0.092638 BFGS: 328 15:29:08 -177.854030 0.084437 BFGS: 329 15:29:09 -177.858133 0.076952 BFGS: 330 15:29:10 -177.861356 0.069119 BFGS: 331 15:29:11 -177.863993 0.062192 BFGS: 332 15:29:13 -177.866130 0.055098 BFGS: 333 15:29:13 -177.867894 0.048604 BFGS: 334 15:29:15 -177.869339 0.042049 BFGS: 335 15:29:17 -177.870514 0.035838 BFGS: 336 15:29:19 -177.871460 0.029627 BFGS: 337 15:29:22 -177.872194 0.023578 BFGS: 338 15:29:23 -177.872742 0.017514 BFGS: 339 15:29:26 -177.869300 0.011532 BFGS: 340 15:29:29 -177.869808 0.014921 BFGS: 341 15:29:32 -177.870126 0.008925 BFGS: 342 15:29:34 -177.870197 0.006694 BFGS: 343 15:29:35 -177.870204 0.007217 BFGS: 344 15:29:37 -177.870193 0.004982 BFGS: 345 15:29:39 -177.870199 0.004965 BFGS: 346 15:29:42 -177.870197 0.006357 BFGS: 347 15:29:44 -177.870201 0.004851 BFGS: 348 15:29:46 -177.870202 0.004759 BFGS: 349 15:29:48 -177.870105 0.009086 BFGS: 350 15:29:50 -177.870177 0.007346 BFGS: 351 15:29:52 -177.870108 0.008844 BFGS: 352 15:29:54 -177.870178 0.005908 BFGS: 353 15:29:56 -177.870067 0.010073 BFGS: 354 15:29:59 -177.870194 0.006967 BFGS: 355 15:29:59 -177.870073 0.009813 BFGS: 356 15:30:00 -177.870163 0.006362 BFGS: 357 15:30:01 -177.870035 0.010750 BFGS: 358 15:30:02 -177.870197 0.006930 BFGS: 359 15:30:04 -177.870047 0.010429 BFGS: 360 15:30:05 -177.870154 0.006576 BFGS: 361 15:30:06 -177.870011 0.011249 BFGS: 362 15:30:07 -177.870197 0.006951 BFGS: 363 15:30:10 -177.870027 0.010691 BFGS: 364 15:30:11 -177.870148 0.006695 BFGS: 365 15:30:13 -177.869994 0.011635 BFGS: 366 15:30:14 -177.870197 0.006965 BFGS: 367 15:30:16 -177.870013 0.010739 BFGS: 368 15:30:18 -177.870144 0.006761 BFGS: 369 15:30:20 -177.869982 0.011917 BFGS: 370 15:30:21 -177.870197 0.006981 BFGS: 371 15:30:22 -177.870002 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-177.870196 0.006959 BFGS: 9879 18:18:28 -177.869960 0.010293 BFGS: 9880 18:18:28 -177.870131 0.006734 BFGS: 9881 18:18:29 -177.869952 0.011988 BFGS: 9882 18:18:30 -177.870196 0.006959 BFGS: 9883 18:18:31 -177.869960 0.010293 BFGS: 9884 18:18:32 -177.870131 0.006734 BFGS: 9885 18:18:33 -177.869952 0.011988 BFGS: 9886 18:18:33 -177.870196 0.006959 BFGS: 9887 18:18:35 -177.869960 0.010293 BFGS: 9888 18:18:37 -177.870131 0.006734 BFGS: 9889 18:18:38 -177.869952 0.011988 BFGS: 9890 18:18:38 -177.870196 0.006959 BFGS: 9891 18:18:39 -177.869960 0.010293 BFGS: 9892 18:18:40 -177.870131 0.006734 BFGS: 9893 18:18:40 -177.869952 0.011988 BFGS: 9894 18:18:41 -177.870196 0.006959 BFGS: 9895 18:18:42 -177.869960 0.010293 BFGS: 9896 18:18:43 -177.870131 0.006734 BFGS: 9897 18:18:44 -177.869952 0.011988 BFGS: 9898 18:18:45 -177.870196 0.006959 BFGS: 9899 18:18:46 -177.869960 0.010293 BFGS: 9900 18:18:47 -177.870131 0.006734 BFGS: 9901 18:18:48 -177.869952 0.011988 BFGS: 9902 18:18:49 -177.870196 0.006959 BFGS: 9903 18:18:50 -177.869960 0.010293 BFGS: 9904 18:18:52 -177.870131 0.006734 BFGS: 9905 18:18:52 -177.869952 0.011988 BFGS: 9906 18:18:54 -177.870196 0.006959 BFGS: 9907 18:18:55 -177.869960 0.010293 BFGS: 9908 18:18:56 -177.870131 0.006734 BFGS: 9909 18:18:57 -177.869952 0.011988 BFGS: 9910 18:18:58 -177.870196 0.006959 BFGS: 9911 18:18:59 -177.869960 0.010293 BFGS: 9912 18:18:59 -177.870131 0.006734 BFGS: 9913 18:19:00 -177.869952 0.011988 BFGS: 9914 18:19:01 -177.870196 0.006959 BFGS: 9915 18:19:02 -177.869960 0.010293 BFGS: 9916 18:19:03 -177.870131 0.006734 BFGS: 9917 18:19:03 -177.869952 0.011988 BFGS: 9918 18:19:04 -177.870196 0.006959 BFGS: 9919 18:19:05 -177.869960 0.010293 BFGS: 9920 18:19:06 -177.870131 0.006734 BFGS: 9921 18:19:06 -177.869952 0.011988 BFGS: 9922 18:19:07 -177.870196 0.006959 BFGS: 9923 18:19:08 -177.869960 0.010293 BFGS: 9924 18:19:08 -177.870131 0.006734 BFGS: 9925 18:19:08 -177.869952 0.011988 BFGS: 9926 18:19:09 -177.870196 0.006959 BFGS: 9927 18:19:09 -177.869960 0.010293 BFGS: 9928 18:19:09 -177.870131 0.006734 BFGS: 9929 18:19:10 -177.869952 0.011988 BFGS: 9930 18:19:11 -177.870196 0.006959 BFGS: 9931 18:19:11 -177.869960 0.010293 BFGS: 9932 18:19:12 -177.870131 0.006734 BFGS: 9933 18:19:13 -177.869952 0.011988 BFGS: 9934 18:19:14 -177.870196 0.006959 BFGS: 9935 18:19:15 -177.869960 0.010293 BFGS: 9936 18:19:16 -177.870131 0.006734 BFGS: 9937 18:19:16 -177.869952 0.011988 BFGS: 9938 18:19:17 -177.870196 0.006959 BFGS: 9939 18:19:18 -177.869960 0.010293 BFGS: 9940 18:19:19 -177.870131 0.006734 BFGS: 9941 18:19:21 -177.869952 0.011988 BFGS: 9942 18:19:22 -177.870196 0.006959 BFGS: 9943 18:19:22 -177.869960 0.010293 BFGS: 9944 18:19:24 -177.870131 0.006734 BFGS: 9945 18:19:25 -177.869952 0.011988 BFGS: 9946 18:19:25 -177.870196 0.006959 BFGS: 9947 18:19:26 -177.869960 0.010293 BFGS: 9948 18:19:27 -177.870131 0.006734 BFGS: 9949 18:19:27 -177.869952 0.011988 BFGS: 9950 18:19:29 -177.870196 0.006959 BFGS: 9951 18:19:30 -177.869960 0.010293 BFGS: 9952 18:19:30 -177.870131 0.006734 BFGS: 9953 18:19:31 -177.869952 0.011988 BFGS: 9954 18:19:32 -177.870196 0.006959 BFGS: 9955 18:19:32 -177.869960 0.010293 BFGS: 9956 18:19:33 -177.870131 0.006734 BFGS: 9957 18:19:33 -177.869952 0.011988 BFGS: 9958 18:19:33 -177.870196 0.006959 BFGS: 9959 18:19:33 -177.869960 0.010293 BFGS: 9960 18:19:34 -177.870131 0.006734 BFGS: 9961 18:19:34 -177.869952 0.011988 BFGS: 9962 18:19:35 -177.870196 0.006959 BFGS: 9963 18:19:36 -177.869960 0.010293 BFGS: 9964 18:19:37 -177.870131 0.006734 BFGS: 9965 18:19:38 -177.869952 0.011988 BFGS: 9966 18:19:39 -177.870196 0.006959 BFGS: 9967 18:19:40 -177.869960 0.010293 BFGS: 9968 18:19:41 -177.870131 0.006734 BFGS: 9969 18:19:41 -177.869952 0.011988 BFGS: 9970 18:19:42 -177.870196 0.006959 BFGS: 9971 18:19:43 -177.869960 0.010293 BFGS: 9972 18:19:45 -177.870131 0.006734 BFGS: 9973 18:19:47 -177.869952 0.011988 BFGS: 9974 18:19:48 -177.870196 0.006959 BFGS: 9975 18:19:49 -177.869960 0.010293 BFGS: 9976 18:19:50 -177.870131 0.006734 BFGS: 9977 18:19:51 -177.869952 0.011988 BFGS: 9978 18:19:51 -177.870196 0.006959 BFGS: 9979 18:19:52 -177.869960 0.010293 BFGS: 9980 18:19:52 -177.870131 0.006734 BFGS: 9981 18:19:53 -177.869952 0.011988 BFGS: 9982 18:19:54 -177.870196 0.006959 BFGS: 9983 18:19:54 -177.869960 0.010293 BFGS: 9984 18:19:55 -177.870131 0.006734 BFGS: 9985 18:19:55 -177.869952 0.011988 BFGS: 9986 18:19:56 -177.870196 0.006959 BFGS: 9987 18:19:57 -177.869960 0.010293 BFGS: 9988 18:19:58 -177.870131 0.006734 BFGS: 9989 18:19:59 -177.869952 0.011988 BFGS: 9990 18:20:00 -177.870196 0.006959 BFGS: 9991 18:20:00 -177.869960 0.010293 BFGS: 9992 18:20:01 -177.870131 0.006734 BFGS: 9993 18:20:01 -177.869952 0.011988 BFGS: 9994 18:20:01 -177.870196 0.006959 BFGS: 9995 18:20:02 -177.869960 0.010293 BFGS: 9996 18:20:03 -177.870131 0.006734 BFGS: 9997 18:20:04 -177.869952 0.011988 BFGS: 9998 18:20:04 -177.870196 0.006959 BFGS: 9999 18:20:06 -177.869960 0.010293 BFGS: 10000 18:20:06 -177.870131 0.006734 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.005368697192560629 eV/Angstrom Maximum stress component: 0.0002036488821037763 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.42945417 0.06784921 0.87719233] [0.07054583 0.93215079 0.37719233] [0.57054583 0.56784921 0.62280767] [0.92945417 0.43215079 0.12280767] [0.57054583 0.93215079 0.12280767] [0.92945417 0.06784921 0.62280767] [0.42945417 0.43215079 0.37719233] [0.07054583 0.56784921 0.87719233] [0.73100421 0.90024776 0.6324393 ] [0.76899579 0.09975224 0.1324393 ] [0.26899579 0.40024776 0.8675607 ] [0.23100421 0.59975224 0.3675607 ] [0.26899579 0.09975224 0.3675607 ] [0.23100421 0.90024776 0.8675607 ] [0.73100421 0.59975224 0.1324393 ] [0.76899579 0.40024776 0.6324393 ] [0.54554801 0.37490032 0.78255517] [0.95445199 0.62509968 0.28255517] [0.45445199 0.87490032 0.71744483] [0.04554801 0.12509968 0.21744483] [0.45445199 0.62509968 0.21744483] [0.04554801 0.37490032 0.71744483] [0.54554801 0.12509968 0.28255517] [0.95445199 0.87490032 0.78255517] [0.82559018 0.14421216 0.89748287] [0.67440982 0.85578784 0.39748287] [0.17440982 0.64421216 0.60251713] [0.32559018 0.35578784 0.10251713] [0.17440982 0.85578784 0.10251713] [0.32559018 0.14421216 0.60251713] [0.82559018 0.35578784 0.39748287] [0.67440982 0.64421216 0.89748287] [0.91129479 0.92729725 0.62450005] [0.58870521 0.07270275 0.12450005] [0.08870521 0.42729725 0.87549995] [0.41129479 0.57270275 0.37549995] [0.08870521 0.07270275 0.37549995] [0.41129479 0.92729725 0.87549995] [0.91129479 0.57270275 0.12450005] [0.58870521 0.42729725 0.62450005] [0.96366635 0.86890254 0.86188567] [0.53633365 0.13109746 0.36188567] [0.03633365 0.36890254 0.63811433] [0.46366635 0.63109746 0.13811433] [0.03633365 0.13109746 0.13811433] [0.46366635 0.86890254 0.63811433] [0.96366635 0.63109746 0.36188567] [0.53633365 0.36890254 0.86188567]] cellpar = Cell([[5.756954998836812, -2.230196173374585e-36, 0.0], [7.436154988825829e-36, 6.993527569600956, 0.0], [0.0, 0.0, 12.08160911160606]]) forces = [[-1.11048501e-05 -7.43020241e-06 -1.24803342e-06] [ 1.11048501e-05 7.43020241e-06 -1.24803342e-06] [ 1.11048501e-05 -7.43020241e-06 1.24803342e-06] [-1.11048501e-05 7.43020241e-06 1.24803342e-06] [ 1.11048501e-05 7.43020241e-06 1.24803342e-06] [-1.11048501e-05 -7.43020241e-06 1.24803342e-06] [-1.11048501e-05 7.43020241e-06 -1.24803342e-06] [ 1.11048501e-05 -7.43020241e-06 -1.24803342e-06] [-5.35544233e-03 3.92097956e-03 -8.28517705e-04] [ 5.35544233e-03 -3.92097956e-03 -8.28517705e-04] [ 5.35544233e-03 3.92097956e-03 8.28517705e-04] [-5.35544233e-03 -3.92097956e-03 8.28517705e-04] [ 5.35544233e-03 -3.92097956e-03 8.28517705e-04] [-5.35544233e-03 3.92097956e-03 8.28517705e-04] [-5.35544233e-03 -3.92097956e-03 -8.28517705e-04] [ 5.35544233e-03 3.92097956e-03 -8.28517705e-04] [-7.42197621e-06 -8.74478483e-06 -8.79339342e-06] [ 7.42197621e-06 8.74478483e-06 -8.79339342e-06] [ 7.42197621e-06 -8.74478483e-06 8.79339342e-06] [-7.42197621e-06 8.74478483e-06 8.79339342e-06] [ 7.42197621e-06 8.74478483e-06 8.79339342e-06] [-7.42197621e-06 -8.74478483e-06 8.79339342e-06] [-7.42197621e-06 8.74478483e-06 -8.79339342e-06] [ 7.42197621e-06 -8.74478483e-06 -8.79339342e-06] [ 5.36869719e-03 -3.90823743e-03 -8.08478929e-04] [-5.36869719e-03 3.90823743e-03 -8.08478929e-04] [-5.36869719e-03 -3.90823743e-03 8.08478929e-04] [ 5.36869719e-03 3.90823743e-03 8.08478929e-04] [-5.36869719e-03 3.90823743e-03 8.08478929e-04] [ 5.36869719e-03 -3.90823743e-03 8.08478929e-04] [ 5.36869719e-03 3.90823743e-03 -8.08478929e-04] [-5.36869719e-03 -3.90823743e-03 -8.08478929e-04] [ 8.86269473e-06 1.68054999e-05 -5.60721863e-08] [-8.86269473e-06 -1.68054999e-05 -5.60721863e-08] [-8.86269473e-06 1.68054999e-05 5.60721863e-08] [ 8.86269473e-06 -1.68054999e-05 5.60721863e-08] [-8.86269473e-06 -1.68054999e-05 5.60721863e-08] [ 8.86269473e-06 1.68054999e-05 5.60721863e-08] [ 8.86269473e-06 -1.68054999e-05 -5.60721863e-08] [-8.86269473e-06 1.68054999e-05 -5.60721863e-08] [ 4.06067144e-06 -1.34099099e-05 -1.23396754e-05] [-4.06067144e-06 1.34099099e-05 -1.23396754e-05] [-4.06067144e-06 -1.34099099e-05 1.23396754e-05] [ 4.06067144e-06 1.34099099e-05 1.23396754e-05] [-4.06067144e-06 1.34099099e-05 1.23396754e-05] [ 4.06067144e-06 -1.34099099e-05 1.23396754e-05] [ 4.06067144e-06 1.34099099e-05 -1.23396754e-05] [-4.06067144e-06 -1.34099099e-05 -1.23396754e-05]] stress = [ 2.03648882e-04 1.08160893e-04 4.63239878e-06 0.00000000e+00 0.00000000e+00 -4.68194726e-41] energy per atom = -3.6694103039980015 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0