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 16:31:25 -198.527420 3.6947 BFGS: 1 16:31:26 -200.383524 1.5911 BFGS: 2 16:31:27 -200.922631 2.5546 BFGS: 3 16:31:27 -201.277559 1.0801 BFGS: 4 16:31:27 -201.775951 1.0498 BFGS: 5 16:31:28 -202.066868 1.4702 BFGS: 6 16:31:29 -202.366011 1.0999 BFGS: 7 16:31:29 -202.539316 0.5958 BFGS: 8 16:31:29 -202.786040 0.9482 BFGS: 9 16:31:30 -202.989344 0.9410 BFGS: 10 16:31:31 -203.161379 0.7308 BFGS: 11 16:31:32 -203.303100 0.4924 BFGS: 12 16:31:33 -203.413249 0.5705 BFGS: 13 16:31:33 -203.507467 0.4725 BFGS: 14 16:31:34 -203.602974 0.3606 BFGS: 15 16:31:34 -203.671880 0.3514 BFGS: 16 16:31:35 -203.714753 0.3263 BFGS: 17 16:31:36 -203.753179 0.3188 BFGS: 18 16:31:36 -203.792756 0.3302 BFGS: 19 16:31:37 -203.816801 0.3267 BFGS: 20 16:31:37 -203.847125 0.3370 BFGS: 21 16:31:38 -203.877097 0.3224 BFGS: 22 16:31:38 -203.904665 0.3145 BFGS: 23 16:31:39 -203.931199 0.2973 BFGS: 24 16:31:39 -203.953852 0.2813 BFGS: 25 16:31:40 -203.975402 0.2662 BFGS: 26 16:31:40 -203.996296 0.2539 BFGS: 27 16:31:41 -204.016124 0.2416 BFGS: 28 16:31:41 -204.035307 0.2311 BFGS: 29 16:31:42 -204.051575 0.2215 BFGS: 30 16:31:43 -204.066019 0.2111 BFGS: 31 16:31:43 -204.076990 0.2009 BFGS: 32 16:31:44 -204.090068 0.1910 BFGS: 33 16:31:45 -204.105119 0.1960 BFGS: 34 16:31:45 -204.121045 0.2121 BFGS: 35 16:31:46 -204.138280 0.2194 BFGS: 36 16:31:47 -204.156581 0.2186 BFGS: 37 16:31:48 -204.175868 0.2075 BFGS: 38 16:31:49 -204.196060 0.2142 BFGS: 39 16:31:50 -204.217312 0.2316 BFGS: 40 16:31:50 -204.241265 0.2366 BFGS: 41 16:31:51 -204.257783 0.1679 BFGS: 42 16:31:52 -204.271934 0.1506 BFGS: 43 16:31:52 -204.283474 0.1380 BFGS: 44 16:31:53 -204.293538 0.1260 BFGS: 45 16:31:54 -204.300800 0.1190 BFGS: 46 16:31:54 -204.309951 0.1178 BFGS: 47 16:31:55 -204.318025 0.1183 BFGS: 48 16:31:56 -204.325439 0.1199 BFGS: 49 16:31:56 -204.332364 0.1280 BFGS: 50 16:31:57 -204.338824 0.1217 BFGS: 51 16:31:57 -204.344750 0.1153 BFGS: 52 16:31:58 -204.350083 0.1122 BFGS: 53 16:31:59 -204.354877 0.1086 BFGS: 54 16:31:59 -204.359236 0.1047 BFGS: 55 16:32:00 -204.363290 0.1030 BFGS: 56 16:32:01 -204.367141 0.1055 BFGS: 57 16:32:01 -204.370868 0.1081 BFGS: 58 16:32:02 -204.374525 0.1109 BFGS: 59 16:32:03 -204.378153 0.1138 BFGS: 60 16:32:03 -204.381808 0.1174 BFGS: 61 16:32:04 -204.385463 0.1213 BFGS: 62 16:32:05 -204.389157 0.1254 BFGS: 63 16:32:05 -204.392836 0.1302 BFGS: 64 16:32:05 -204.396435 0.1412 BFGS: 65 16:32:06 -204.399818 0.1533 BFGS: 66 16:32:07 -204.403834 0.1667 BFGS: 67 16:32:07 -204.407489 0.1760 BFGS: 68 16:32:08 -204.410972 0.1868 BFGS: 69 16:32:09 -204.414331 0.1957 BFGS: 70 16:32:10 -204.417584 0.2048 BFGS: 71 16:32:11 -204.420753 0.2124 BFGS: 72 16:32:12 -204.423835 0.2197 BFGS: 73 16:32:12 -204.426842 0.2256 BFGS: 74 16:32:13 -204.429787 0.2309 BFGS: 75 16:32:14 -204.432663 0.2349 BFGS: 76 16:32:15 -204.435519 0.2383 BFGS: 77 16:32:16 -204.438258 0.2424 BFGS: 78 16:32:17 -204.441104 0.2426 BFGS: 79 16:32:18 -204.443971 0.2487 BFGS: 80 16:32:18 -204.446518 0.2503 BFGS: 81 16:32:19 -204.449077 0.2536 BFGS: 82 16:32:20 -204.451636 0.2584 BFGS: 83 16:32:20 -204.454178 0.2613 BFGS: 84 16:32:21 -204.456706 0.2635 BFGS: 85 16:32:22 -204.459203 0.2637 BFGS: 86 16:32:22 -204.461671 0.2631 BFGS: 87 16:32:23 -204.464087 0.2603 BFGS: 88 16:32:23 -204.466455 0.2565 BFGS: 89 16:32:24 -204.468751 0.2502 BFGS: 90 16:32:24 -204.470987 0.2428 BFGS: 91 16:32:25 -204.473184 0.2343 BFGS: 92 16:32:26 -204.474959 0.2328 BFGS: 93 16:32:26 -204.476821 0.2313 BFGS: 94 16:32:27 -204.478937 0.2269 BFGS: 95 16:32:28 -204.480854 0.2250 BFGS: 96 16:32:28 -204.482965 0.2212 BFGS: 97 16:32:29 -204.485412 0.2197 BFGS: 98 16:32:30 -204.488187 0.2199 BFGS: 99 16:32:30 -204.491282 0.2228 BFGS: 100 16:32:31 -204.493996 0.2273 BFGS: 101 16:32:32 -204.497537 0.2280 BFGS: 102 16:32:33 -204.500302 0.2316 BFGS: 103 16:32:34 -204.503431 0.2261 BFGS: 104 16:32:34 -204.505923 0.2231 BFGS: 105 16:32:35 -204.508122 0.2165 BFGS: 106 16:32:36 -204.510590 0.2080 BFGS: 107 16:32:37 -204.512924 0.1984 BFGS: 108 16:32:37 -204.515269 0.1912 BFGS: 109 16:32:38 -204.517681 0.1836 BFGS: 110 16:32:39 -204.520152 0.1768 BFGS: 111 16:32:40 -204.522699 0.1699 BFGS: 112 16:32:40 -204.525314 0.1634 BFGS: 113 16:32:42 -204.528021 0.1567 BFGS: 114 16:32:42 -204.530844 0.1499 BFGS: 115 16:32:43 -204.533841 0.1423 BFGS: 116 16:32:43 -204.537090 0.1340 BFGS: 117 16:32:44 -204.540584 0.1267 BFGS: 118 16:32:45 -204.544275 0.1281 BFGS: 119 16:32:45 -204.547226 0.1408 BFGS: 120 16:32:46 -204.550438 0.1631 BFGS: 121 16:32:47 -204.552486 0.1761 BFGS: 122 16:32:48 -204.554805 0.1847 BFGS: 123 16:32:49 -204.557682 0.1893 BFGS: 124 16:32:50 -204.560087 0.1877 BFGS: 125 16:32:50 -204.562569 0.1847 BFGS: 126 16:32:51 -204.565224 0.1804 BFGS: 127 16:32:52 -204.568096 0.1753 BFGS: 128 16:32:52 -204.570842 0.1699 BFGS: 129 16:32:53 -204.573486 0.1641 BFGS: 130 16:32:53 -204.576037 0.1576 BFGS: 131 16:32:54 -204.578513 0.1527 BFGS: 132 16:32:55 -204.580897 0.1502 BFGS: 133 16:32:56 -204.583376 0.1431 BFGS: 134 16:32:56 -204.586185 0.1340 BFGS: 135 16:32:57 -204.589942 0.1301 BFGS: 136 16:32:58 -204.595127 0.1224 BFGS: 137 16:32:58 -204.599520 0.1163 BFGS: 138 16:32:59 -204.603154 0.1080 BFGS: 139 16:32:59 -204.605240 0.1009 BFGS: 140 16:33:00 -204.607014 0.0937 BFGS: 141 16:33:01 -204.608681 0.0874 BFGS: 142 16:33:02 -204.610298 0.0862 BFGS: 143 16:33:02 -204.611920 0.0872 BFGS: 144 16:33:03 -204.613565 0.0883 BFGS: 145 16:33:04 -204.615268 0.0910 BFGS: 146 16:33:05 -204.617044 0.0943 BFGS: 147 16:33:05 -204.618950 0.0984 BFGS: 148 16:33:07 -204.621051 0.1041 BFGS: 149 16:33:07 -204.623148 0.1119 BFGS: 150 16:33:08 -204.624928 0.1175 BFGS: 151 16:33:08 -204.626831 0.1193 BFGS: 152 16:33:09 -204.628181 0.1214 BFGS: 153 16:33:10 -204.629751 0.1121 BFGS: 154 16:33:10 -204.630456 0.1114 BFGS: 155 16:33:11 -204.631270 0.1069 BFGS: 156 16:33:11 -204.631854 0.1126 BFGS: 157 16:33:12 -204.632157 0.1093 BFGS: 158 16:33:13 -204.632389 0.1076 BFGS: 159 16:33:13 -204.632695 0.1065 BFGS: 160 16:33:14 -204.633103 0.1099 BFGS: 161 16:33:15 -204.633766 0.1139 BFGS: 162 16:33:15 -204.634547 0.1169 BFGS: 163 16:33:16 -204.635210 0.1233 BFGS: 164 16:33:17 -204.635401 0.1253 BFGS: 165 16:33:17 -204.635801 0.1257 BFGS: 166 16:33:18 -204.636189 0.1308 BFGS: 167 16:33:19 -204.636595 0.1311 BFGS: 168 16:33:19 -204.636954 0.1280 BFGS: 169 16:33:20 -204.637174 0.1233 BFGS: 170 16:33:20 -204.637369 0.1178 BFGS: 171 16:33:21 -204.637540 0.1137 BFGS: 172 16:33:21 -204.637758 0.1227 BFGS: 173 16:33:22 -204.637549 0.1186 BFGS: 174 16:33:22 -204.638116 0.1271 BFGS: 175 16:33:23 -204.638345 0.1286 BFGS: 176 16:33:24 -204.639675 0.1412 BFGS: 177 16:33:24 -204.640072 0.1405 BFGS: 178 16:33:25 -204.640696 0.1372 BFGS: 179 16:33:25 -204.640804 0.1147 BFGS: 180 16:33:26 -204.641026 0.1223 BFGS: 181 16:33:27 -204.641167 0.1232 BFGS: 182 16:33:27 -204.641367 0.1224 BFGS: 183 16:33:28 -204.641612 0.1200 BFGS: 184 16:33:28 -204.641852 0.1156 BFGS: 185 16:33:29 -204.642211 0.1123 BFGS: 186 16:33:30 -204.642541 0.1082 BFGS: 187 16:33:31 -204.642839 0.1087 BFGS: 188 16:33:32 -204.642999 0.1098 BFGS: 189 16:33:32 -204.643165 0.1119 BFGS: 190 16:33:33 -204.643315 0.1131 BFGS: 191 16:33:33 -204.643451 0.1130 BFGS: 192 16:33:34 -204.643559 0.1121 BFGS: 193 16:33:35 -204.643680 0.1110 BFGS: 194 16:33:35 -204.643828 0.1104 BFGS: 195 16:33:36 -204.643979 0.1110 BFGS: 196 16:33:38 -204.644090 0.1129 BFGS: 197 16:33:38 -204.644178 0.1155 BFGS: 198 16:33:39 -204.644288 0.1186 BFGS: 199 16:33:39 -204.644464 0.1220 BFGS: 200 16:33:40 -204.644733 0.1244 BFGS: 201 16:33:40 -204.645120 0.1242 BFGS: 202 16:33:42 -204.645675 0.1206 BFGS: 203 16:33:43 -204.646484 0.1140 BFGS: 204 16:33:43 -204.647437 0.1080 BFGS: 205 16:33:44 -204.648566 0.1020 BFGS: 206 16:33:45 -204.649472 0.1041 BFGS: 207 16:33:45 -204.650217 0.1050 BFGS: 208 16:33:46 -204.650468 0.1084 BFGS: 209 16:33:46 -204.650698 0.1092 BFGS: 210 16:33:46 -204.650740 0.1090 BFGS: 211 16:33:47 -204.650818 0.1070 BFGS: 212 16:33:47 -204.650945 0.1041 BFGS: 213 16:33:48 -204.651150 0.1004 BFGS: 214 16:33:49 -204.651432 0.0970 BFGS: 215 16:33:49 -204.651703 0.0960 BFGS: 216 16:33:50 -204.651895 0.0976 BFGS: 217 16:33:51 -204.652007 0.1001 BFGS: 218 16:33:52 -204.652081 0.1027 BFGS: 219 16:33:53 -204.652139 0.1049 BFGS: 220 16:33:53 -204.652204 0.1066 BFGS: 221 16:33:54 -204.652301 0.1080 BFGS: 222 16:33:55 -204.652436 0.1092 BFGS: 223 16:33:56 -204.652560 0.1098 BFGS: 224 16:33:57 -204.652629 0.1102 BFGS: 225 16:33:57 -204.652660 0.1105 BFGS: 226 16:33:58 -204.652676 0.1108 BFGS: 227 16:33:59 -204.652697 0.1112 BFGS: 228 16:33:59 -204.652721 0.1117 BFGS: 229 16:33:59 -204.652761 0.1123 BFGS: 230 16:34:00 -204.652800 0.1121 BFGS: 231 16:34:00 -204.652818 0.1111 BFGS: 232 16:34:00 -204.652814 0.1098 BFGS: 233 16:34:01 -204.652809 0.1089 BFGS: 234 16:34:02 -204.652804 0.1078 BFGS: 235 16:34:03 -204.652807 0.1063 BFGS: 236 16:34:04 -204.652830 0.1046 BFGS: 237 16:34:05 -204.652892 0.1033 BFGS: 238 16:34:05 -204.652986 0.1040 BFGS: 239 16:34:07 -204.653064 0.1063 BFGS: 240 16:34:08 -204.653102 0.1079 BFGS: 241 16:34:08 -204.653121 0.1086 BFGS: 242 16:34:09 -204.653148 0.1094 BFGS: 243 16:34:10 -204.653192 0.1103 BFGS: 244 16:34:11 -204.653275 0.1114 BFGS: 245 16:34:12 -204.653438 0.1128 BFGS: 246 16:34:12 -204.653729 0.1146 BFGS: 247 16:34:12 -204.654025 0.1157 BFGS: 248 16:34:13 -204.654337 0.1163 BFGS: 249 16:34:13 -204.654652 0.1166 BFGS: 250 16:34:14 -204.654951 0.1167 BFGS: 251 16:34:15 -204.655216 0.1165 BFGS: 252 16:34:15 -204.655426 0.1162 BFGS: 253 16:34:16 -204.655567 0.1158 BFGS: 254 16:34:16 -204.655628 0.1154 BFGS: 255 16:34:17 -204.655609 0.1182 BFGS: 256 16:34:17 -204.655607 0.1199 BFGS: 257 16:34:18 -204.655633 0.1235 BFGS: 258 16:34:19 -204.655740 0.1262 BFGS: 259 16:34:20 -204.655959 0.1264 BFGS: 260 16:34:20 -204.656283 0.1242 BFGS: 261 16:34:21 -204.656688 0.1215 BFGS: 262 16:34:22 -204.657148 0.1187 BFGS: 263 16:34:22 -204.657641 0.1147 BFGS: 264 16:34:23 -204.658144 0.1126 BFGS: 265 16:34:23 -204.658640 0.1116 BFGS: 266 16:34:24 -204.659114 0.1106 BFGS: 267 16:34:24 -204.659551 0.1095 BFGS: 268 16:34:24 -204.659942 0.1085 BFGS: 269 16:34:25 -204.660276 0.1074 BFGS: 270 16:34:26 -204.660548 0.1065 BFGS: 271 16:34:26 -204.660754 0.1056 BFGS: 272 16:34:27 -204.660893 0.1047 BFGS: 273 16:34:27 -204.660943 0.1045 BFGS: 274 16:34:28 -204.661029 0.1042 BFGS: 275 16:34:29 -204.661208 0.1039 BFGS: 276 16:34:30 -204.661551 0.1036 BFGS: 277 16:34:31 -204.661987 0.1033 BFGS: 278 16:34:31 -204.662503 0.1030 BFGS: 279 16:34:32 -204.663068 0.1025 BFGS: 280 16:34:32 -204.663663 0.1018 BFGS: 281 16:34:33 -204.664275 0.1010 BFGS: 282 16:34:33 -204.664897 0.1002 BFGS: 283 16:34:34 -204.665524 0.0992 BFGS: 284 16:34:35 -204.666154 0.0982 BFGS: 285 16:34:36 -204.666786 0.0971 BFGS: 286 16:34:36 -204.667417 0.0960 BFGS: 287 16:34:37 -204.668044 0.0948 BFGS: 288 16:34:38 -204.668662 0.0936 BFGS: 289 16:34:39 -204.669272 0.0924 BFGS: 290 16:34:40 -204.669874 0.0911 BFGS: 291 16:34:40 -204.670467 0.0899 BFGS: 292 16:34:41 -204.671051 0.0886 BFGS: 293 16:34:42 -204.671627 0.0873 BFGS: 294 16:34:43 -204.672193 0.0861 BFGS: 295 16:34:44 -204.672749 0.0848 BFGS: 296 16:34:44 -204.673297 0.0835 BFGS: 297 16:34:44 -204.673835 0.0822 BFGS: 298 16:34:45 -204.674363 0.0809 BFGS: 299 16:34:45 -204.674881 0.0795 BFGS: 300 16:34:46 -204.675389 0.0782 BFGS: 301 16:34:47 -204.675888 0.0769 BFGS: 302 16:34:48 -204.676378 0.0756 BFGS: 303 16:34:48 -204.676859 0.0743 BFGS: 304 16:34:49 -204.677327 0.0730 BFGS: 305 16:34:49 -204.677787 0.0717 BFGS: 306 16:34:50 -204.678236 0.0704 BFGS: 307 16:34:51 -204.678676 0.0691 BFGS: 308 16:34:51 -204.679106 0.0678 BFGS: 309 16:34:52 -204.679526 0.0665 BFGS: 310 16:34:53 -204.679937 0.0652 BFGS: 311 16:34:53 -204.680339 0.0639 BFGS: 312 16:34:54 -204.680731 0.0626 BFGS: 313 16:34:55 -204.681113 0.0614 BFGS: 314 16:34:55 -204.681486 0.0601 BFGS: 315 16:34:56 -204.681850 0.0588 BFGS: 316 16:34:57 -204.682205 0.0576 BFGS: 317 16:34:57 -204.682551 0.0563 BFGS: 318 16:34:58 -204.682888 0.0550 BFGS: 319 16:34:58 -204.683216 0.0538 BFGS: 320 16:34:59 -204.683535 0.0526 BFGS: 321 16:35:00 -204.683845 0.0513 BFGS: 322 16:35:00 -204.684147 0.0501 BFGS: 323 16:35:01 -204.684440 0.0488 BFGS: 324 16:35:02 -204.684725 0.0476 BFGS: 325 16:35:03 -204.685002 0.0464 BFGS: 326 16:35:04 -204.685270 0.0452 BFGS: 327 16:35:04 -204.685529 0.0440 BFGS: 328 16:35:05 -204.685781 0.0428 BFGS: 329 16:35:05 -204.686024 0.0415 BFGS: 330 16:35:06 -204.686260 0.0403 BFGS: 331 16:35:07 -204.686487 0.0391 BFGS: 332 16:35:08 -204.686706 0.0379 BFGS: 333 16:35:09 -204.686913 0.0367 BFGS: 334 16:35:09 -204.687117 0.0351 BFGS: 335 16:35:11 -204.687307 0.0338 BFGS: 336 16:35:12 -204.687491 0.0324 BFGS: 337 16:35:12 -204.687666 0.0311 BFGS: 338 16:35:13 -204.687833 0.0297 BFGS: 339 16:35:13 -204.687991 0.0283 BFGS: 340 16:35:14 -204.688141 0.0270 BFGS: 341 16:35:14 -204.688282 0.0257 BFGS: 342 16:35:15 -204.688416 0.0244 BFGS: 343 16:35:16 -204.688543 0.0231 BFGS: 344 16:35:16 -204.688662 0.0218 BFGS: 345 16:35:17 -204.688774 0.0205 BFGS: 346 16:35:18 -204.688880 0.0193 BFGS: 347 16:35:19 -204.688978 0.0180 BFGS: 348 16:35:19 -204.689070 0.0168 BFGS: 349 16:35:20 -204.689156 0.0156 BFGS: 350 16:35:20 -204.689236 0.0145 BFGS: 351 16:35:21 -204.689310 0.0133 BFGS: 352 16:35:22 -204.689379 0.0122 BFGS: 353 16:35:22 -204.689442 0.0116 BFGS: 354 16:35:23 -204.689500 0.0111 BFGS: 355 16:35:24 -204.689552 0.0106 BFGS: 356 16:35:25 -204.689600 0.0101 BFGS: 357 16:35:26 -204.689643 0.0097 BFGS: 358 16:35:26 -204.689681 0.0092 BFGS: 359 16:35:27 -204.689716 0.0088 BFGS: 360 16:35:28 -204.689745 0.0084 BFGS: 361 16:35:28 -204.689771 0.0080 BFGS: 362 16:35:29 -204.689794 0.0076 BFGS: 363 16:35:31 -204.689813 0.0072 BFGS: 364 16:35:32 -204.689828 0.0067 BFGS: 365 16:35:32 -204.689841 0.0063 BFGS: 366 16:35:33 -204.689851 0.0057 BFGS: 367 16:35:33 -204.689859 0.0051 BFGS: 368 16:35:34 -204.689866 0.0043 BFGS: 369 16:35:35 -204.689874 0.0032 BFGS: 370 16:35:36 -204.689886 0.0031 BFGS: 371 16:35:36 -204.689905 0.0023 BFGS: 372 16:35:37 -204.689922 0.0014 BFGS: 373 16:35:37 -204.689930 0.0012 BFGS: 374 16:35:38 -204.689934 0.0009 BFGS: 375 16:35:38 -204.689935 0.0006 BFGS: 376 16:35:39 -204.689937 0.0001 BFGS: 377 16:35:39 -204.689938 0.0001 BFGS: 378 16:35:40 -204.689939 0.0001 BFGS: 379 16:35:40 -204.689939 0.0000 BFGS: 380 16:35:41 -204.689939 0.0000 BFGS: 381 16:35:41 -204.689940 0.0000 BFGS: 382 16:35:42 -204.689940 0.0000 BFGS: 383 16:35:42 -204.689940 0.0000 BFGS: 384 16:35:43 -204.689940 0.0000 BFGS: 385 16:35:43 -204.689940 0.0000 BFGS: 386 16:35:44 -204.689940 0.0000 BFGS: 387 16:35:44 -204.689940 0.0000 BFGS: 388 16:35:45 -204.689940 0.0000 BFGS: 389 16:35:46 -204.689940 0.0000 BFGS: 390 16:35:47 -204.689940 0.0000 BFGS: 391 16:35:48 -204.689940 0.0000 BFGS: 392 16:35:48 -204.689940 0.0000 BFGS: 393 16:35:49 -204.689940 0.0000 BFGS: 394 16:35:50 -204.689940 0.0000 Minimization converged after 394 steps. Maximum force component: 5.7289493656272996e-09 eV/Angstrom Maximum stress component: 1.3541367342127272e-10 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([[8.762051564576877, -4.927143163847997e-17, 1.300371056744571], [2.231379034621185e-17, 5.96141318398104, -9.213038071564352e-18], [2.515779775469698, -3.333338592555792e-17, 11.406892792614839]]) forces = [[-4.12870245e-10 8.33417744e-10 -4.67343183e-10] [ 4.12870245e-10 8.33417744e-10 4.67343183e-10] [ 4.12870245e-10 -8.33417744e-10 4.67343183e-10] [-4.12870245e-10 -8.33417744e-10 -4.67343183e-10] [ 3.45553002e-11 -1.45038627e-10 -3.31984746e-10] [-3.45553002e-11 -1.45038627e-10 3.31984746e-10] [-3.45553002e-11 1.45038627e-10 3.31984746e-10] [ 3.45553002e-11 1.45038627e-10 -3.31984746e-10] [ 4.83916580e-10 3.05818852e-10 2.73642803e-10] [-4.83916580e-10 3.05818852e-10 -2.73642803e-10] [-4.83916580e-10 -3.05818852e-10 -2.73642803e-10] [ 4.83916580e-10 -3.05818852e-10 2.73642803e-10] [ 4.21817223e-10 5.73703472e-10 -7.43730648e-10] [-4.21817223e-10 5.73703472e-10 7.43730648e-10] [-4.21817223e-10 -5.73703472e-10 7.43730648e-10] [ 4.21817223e-10 -5.73703472e-10 -7.43730648e-10] [-1.00191145e-09 -4.24679134e-10 -4.51590801e-10] [ 1.00191145e-09 -4.24679134e-10 4.51590801e-10] [ 1.00191145e-09 4.24679134e-10 4.51590801e-10] [-1.00191145e-09 4.24679134e-10 -4.51590801e-10] [ 6.10977196e-10 1.85439464e-10 -1.15906278e-09] [-6.10977196e-10 1.85439464e-10 1.15906278e-09] [-6.10977196e-10 -1.85439464e-10 1.15906278e-09] [ 6.10977196e-10 -1.85439464e-10 -1.15906278e-09] [-1.21974234e-09 -2.00193365e-10 -1.99958753e-10] [ 1.21974234e-09 -2.00193365e-10 1.99958753e-10] [ 1.21974234e-09 2.00193365e-10 1.99958753e-10] [-1.21974234e-09 2.00193365e-10 -1.99958753e-10] [-8.31382524e-10 -2.49863432e-09 -7.38982689e-11] [ 8.31382524e-10 -2.49863432e-09 7.38982689e-11] [ 8.31382524e-10 2.49863432e-09 7.38982689e-11] [-8.31382524e-10 2.49863432e-09 -7.38982689e-11] [ 5.35219700e-11 5.19883688e-09 -7.38141900e-10] [-5.35219700e-11 5.19883688e-09 7.38141900e-10] [-5.35219700e-11 -5.19883688e-09 7.38141900e-10] [ 5.35219700e-11 -5.19883688e-09 -7.38141900e-10] [ 2.51700444e-09 -4.43718708e-09 5.72894937e-09] [-2.51700444e-09 -4.43718708e-09 -5.72894937e-09] [-2.51700444e-09 4.43718708e-09 -5.72894937e-09] [ 2.51700444e-09 4.43718708e-09 5.72894937e-09] [ 2.25043257e-09 1.79557182e-09 -9.33927652e-10] [-2.25043257e-09 1.79557182e-09 9.33927652e-10] [-2.25043257e-09 -1.79557182e-09 9.33927652e-10] [ 2.25043257e-09 -1.79557182e-09 -9.33927652e-10] [-5.59808918e-10 -1.25458109e-09 -4.04236567e-09] [ 5.59808918e-10 -1.25458109e-09 4.04236567e-09] [ 5.59808918e-10 1.25458109e-09 4.04236567e-09] [-5.59808918e-10 1.25458109e-09 -4.04236567e-09]] stress = [ 9.18122466e-11 1.35413673e-10 1.30280470e-10 -5.16709623e-26 7.41611533e-12 -3.05250949e-27] energy per atom = -4.213207393326177 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0