element(s): ['H', 'Na', 'O', 'Si'] AFLOW prototype label: A12B2C9D_mP48_4_12a_2a_9a_a 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', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.4731', '0.51968518', '0.5551246', '101.8916', '0.99339737', '0.33927096', '0.82292948', '0.79333704', '0.077401739', '0.19132194', '0.73056725', '0.077539031', '0.39860341', '0.64127654', '0.19513078', '0.68471424', '0.50368894', '0.25964119', '0.65072419', '0.62642868', '0.51774989', '0.53825627', '0.68561312', '0.76208189', '0.53006643', '0.62761533', '0.95199332', '0.070158043', '0.6316394', '0.88405612', '0.83812901', '0.84527186', '0.47453561', '0.94307208', '0.84021232', '0.71691896', '0.044847582', '0.0065361765', '0.72250266', '0.79407596', '0.6154886', '0.46900179', '0.069558155', '0.86430252', '0.49757302', '0.43136228', '0.7364068', '0.99087355', '0.66252039', '0.8967514', '0.98077705', '0.052186413', '0.95438295', '0.8202791', '0.68896497', '0.91676356', '0.27158828', '0.73609353', '0.72489948', '0.13798367', '0.25013358', '0.58474125', '0.32194573', '0.69842541', '0.65328364', '0.6282652', '0.43895216', '0.58468605', '0.85776716', '0.94997128', '0.81570776', '0.55637898', '0.054999692', '0.87339608', '0.014344299', '0.79211511'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.17707052 0.33927096 0.99339737] [0.80867806 0.07740174 0.79333704] [0.60139659 0.07753903 0.73056725] [0.31528576 0.19513078 0.64127654] [0.34927581 0.25964119 0.50368894] [0.46174373 0.51774989 0.62642868] [0.46993357 0.76208189 0.68561312] [0.92984196 0.95199332 0.62761533] [0.16187099 0.88405612 0.6316394 ] [0.05692792 0.47453561 0.84527186] [0.95515242 0.71691896 0.84021232] [0.20592404 0.72250266 0.00653618] [0.93044185 0.46900179 0.6154886 ] [0.56863772 0.49757302 0.86430252] [0.33747961 0.99087355 0.7364068 ] [0.94781359 0.98077705 0.8967514 ] [0.31103503 0.8202791 0.95438295] [0.26390647 0.27158828 0.91676356] [0.74986642 0.13798367 0.72489948] [0.30157459 0.32194573 0.58474125] [0.56104784 0.6282652 0.65328364] [0.05002872 0.85776716 0.58468605] [0.94500031 0.55637898 0.81570776] [0.20788489 0.0143443 0.87339608]] spacegroup = 4 cell = [[6.369, 0, 0], [0, 5.9624, 0], [2.3641553185828, 0, 11.226878160897]] ========================================= Step Time Energy fmax BFGS: 0 15:56:35 -198.068088 3.0772 BFGS: 1 15:56:35 -198.675271 1.0173 BFGS: 2 15:56:36 -199.021477 1.3152 BFGS: 3 15:56:37 -199.263358 1.0154 BFGS: 4 15:56:37 -199.399068 0.6503 BFGS: 5 15:56:38 -199.514876 0.6386 BFGS: 6 15:56:39 -199.668244 0.6257 BFGS: 7 15:56:40 -199.760945 0.4956 BFGS: 8 15:56:40 -199.830830 0.4922 BFGS: 9 15:56:41 -199.878873 0.4891 BFGS: 10 15:56:41 -199.940237 0.4492 BFGS: 11 15:56:42 -199.997008 0.3844 BFGS: 12 15:56:42 -200.037592 0.3171 BFGS: 13 15:56:43 -200.068055 0.3608 BFGS: 14 15:56:43 -200.109452 0.4026 BFGS: 15 15:56:44 -200.136891 0.4268 BFGS: 16 15:56:45 -200.173436 0.2455 BFGS: 17 15:56:45 -200.187366 0.1869 BFGS: 18 15:56:46 -200.199799 0.1797 BFGS: 19 15:56:46 -200.209976 0.2196 BFGS: 20 15:56:47 -200.219123 0.1707 BFGS: 21 15:56:47 -200.227789 0.1335 BFGS: 22 15:56:48 -200.232078 0.1421 BFGS: 23 15:56:48 -200.236952 0.1209 BFGS: 24 15:56:48 -200.241093 0.1302 BFGS: 25 15:56:49 -200.244179 0.1034 BFGS: 26 15:56:49 -200.249238 0.0983 BFGS: 27 15:56:50 -200.252254 0.1195 BFGS: 28 15:56:50 -200.256407 0.0918 BFGS: 29 15:56:51 -200.259535 0.1234 BFGS: 30 15:56:51 -200.262398 0.1110 BFGS: 31 15:56:52 -200.266969 0.0970 BFGS: 32 15:56:52 -200.269540 0.0888 BFGS: 33 15:56:53 -200.272998 0.0746 BFGS: 34 15:56:53 -200.272427 0.0947 BFGS: 35 15:56:54 -200.275127 0.0849 BFGS: 36 15:56:54 -200.276773 0.0688 BFGS: 37 15:56:55 -200.279625 0.0903 BFGS: 38 15:56:55 -200.281303 0.0816 BFGS: 39 15:56:56 -200.283831 0.0792 BFGS: 40 15:56:56 -200.286069 0.0745 BFGS: 41 15:56:57 -200.288856 0.0784 BFGS: 42 15:56:57 -200.292768 0.1138 BFGS: 43 15:56:58 -200.300694 0.2071 BFGS: 44 15:56:58 -200.325631 0.3812 BFGS: 45 15:56:59 -200.367869 0.4386 BFGS: 46 15:56:59 -200.315501 1.7977 BFGS: 47 15:57:00 -200.386176 0.3224 BFGS: 48 15:57:00 -200.393440 0.2603 BFGS: 49 15:57:00 -200.411045 0.2147 BFGS: 50 15:57:01 -200.424608 0.2372 BFGS: 51 15:57:01 -200.434064 0.1933 BFGS: 52 15:57:02 -200.440660 0.1450 BFGS: 53 15:57:02 -200.449651 0.1753 BFGS: 54 15:57:03 -200.456096 0.1853 BFGS: 55 15:57:03 -200.462823 0.1656 BFGS: 56 15:57:04 -200.468296 0.1383 BFGS: 57 15:57:04 -200.471870 0.1182 BFGS: 58 15:57:04 -200.476405 0.0943 BFGS: 59 15:57:05 -200.478541 0.0908 BFGS: 60 15:57:05 -200.480597 0.0740 BFGS: 61 15:57:06 -200.481772 0.0539 BFGS: 62 15:57:06 -200.482701 0.0633 BFGS: 63 15:57:07 -200.483533 0.0562 BFGS: 64 15:57:07 -200.484493 0.0599 BFGS: 65 15:57:08 -200.485515 0.0591 BFGS: 66 15:57:08 -200.486636 0.0441 BFGS: 67 15:57:09 -200.486601 0.1440 BFGS: 68 15:57:09 -200.488154 0.0381 BFGS: 69 15:57:10 -200.488465 0.0257 BFGS: 70 15:57:10 -200.489276 0.0292 BFGS: 71 15:57:11 -200.489669 0.0329 BFGS: 72 15:57:11 -200.490247 0.0343 BFGS: 73 15:57:11 -200.490791 0.0377 BFGS: 74 15:57:12 -200.491704 0.0403 BFGS: 75 15:57:12 -200.492453 0.0364 BFGS: 76 15:57:13 -200.493179 0.0374 BFGS: 77 15:57:13 -200.493748 0.0318 BFGS: 78 15:57:13 -200.494294 0.0310 BFGS: 79 15:57:14 -200.494808 0.0360 BFGS: 80 15:57:14 -200.495292 0.0345 BFGS: 81 15:57:15 -200.495778 0.0330 BFGS: 82 15:57:15 -200.496295 0.0348 BFGS: 83 15:57:16 -200.496810 0.0356 BFGS: 84 15:57:16 -200.497296 0.0314 BFGS: 85 15:57:17 -200.497745 0.0308 BFGS: 86 15:57:17 -200.498227 0.0319 BFGS: 87 15:57:18 -200.498759 0.0303 BFGS: 88 15:57:18 -200.499243 0.0272 BFGS: 89 15:57:19 -200.499587 0.0301 BFGS: 90 15:57:19 -200.499849 0.0268 BFGS: 91 15:57:20 -200.500141 0.0271 BFGS: 92 15:57:20 -200.500527 0.0353 BFGS: 93 15:57:21 -200.500996 0.0383 BFGS: 94 15:57:21 -200.501482 0.0323 BFGS: 95 15:57:22 -200.501952 0.0277 BFGS: 96 15:57:22 -200.502412 0.0267 BFGS: 97 15:57:23 -200.502849 0.0333 BFGS: 98 15:57:23 -200.503238 0.0368 BFGS: 99 15:57:24 -200.503601 0.0349 BFGS: 100 15:57:24 -200.503991 0.0316 BFGS: 101 15:57:25 -200.504437 0.0314 BFGS: 102 15:57:25 -200.504913 0.0354 BFGS: 103 15:57:26 -200.505378 0.0382 BFGS: 104 15:57:26 -200.505832 0.0330 BFGS: 105 15:57:27 -200.506290 0.0295 BFGS: 106 15:57:27 -200.506738 0.0295 BFGS: 107 15:57:28 -200.507146 0.0284 BFGS: 108 15:57:28 -200.507503 0.0342 BFGS: 109 15:57:29 -200.507806 0.0296 BFGS: 110 15:57:29 -200.508046 0.0180 BFGS: 111 15:57:30 -200.508224 0.0155 BFGS: 112 15:57:31 -200.508364 0.0164 BFGS: 113 15:57:32 -200.508499 0.0174 BFGS: 114 15:57:32 -200.508650 0.0158 BFGS: 115 15:57:33 -200.508806 0.0169 BFGS: 116 15:57:33 -200.508939 0.0177 BFGS: 117 15:57:34 -200.509036 0.0191 BFGS: 118 15:57:34 -200.509112 0.0166 BFGS: 119 15:57:35 -200.509187 0.0125 BFGS: 120 15:57:36 -200.509262 0.0141 BFGS: 121 15:57:36 -200.509326 0.0110 BFGS: 122 15:57:37 -200.509374 0.0103 BFGS: 123 15:57:37 -200.509414 0.0116 BFGS: 124 15:57:38 -200.509453 0.0130 BFGS: 125 15:57:38 -200.509489 0.0131 BFGS: 126 15:57:38 -200.509522 0.0116 BFGS: 127 15:57:39 -200.509557 0.0134 BFGS: 128 15:57:40 -200.509602 0.0152 BFGS: 129 15:57:40 -200.509657 0.0126 BFGS: 130 15:57:41 -200.509714 0.0112 BFGS: 131 15:57:41 -200.509767 0.0109 BFGS: 132 15:57:41 -200.509817 0.0105 BFGS: 133 15:57:42 -200.509871 0.0104 BFGS: 134 15:57:42 -200.509931 0.0126 BFGS: 135 15:57:43 -200.509995 0.0153 BFGS: 136 15:57:43 -200.510057 0.0137 BFGS: 137 15:57:44 -200.510115 0.0098 BFGS: 138 15:57:44 -200.510166 0.0105 BFGS: 139 15:57:45 -200.510205 0.0085 BFGS: 140 15:57:45 -200.510234 0.0081 BFGS: 141 15:57:46 -200.510260 0.0077 BFGS: 142 15:57:46 -200.510288 0.0101 BFGS: 143 15:57:47 -200.510317 0.0103 BFGS: 144 15:57:47 -200.510341 0.0079 BFGS: 145 15:57:48 -200.510356 0.0063 BFGS: 146 15:57:49 -200.510368 0.0063 BFGS: 147 15:57:49 -200.510381 0.0078 BFGS: 148 15:57:50 -200.510396 0.0079 BFGS: 149 15:57:50 -200.510410 0.0082 BFGS: 150 15:57:50 -200.510420 0.0056 BFGS: 151 15:57:51 -200.510432 0.0073 BFGS: 152 15:57:52 -200.510451 0.0085 BFGS: 153 15:57:52 -200.510481 0.0085 BFGS: 154 15:57:52 -200.510516 0.0091 BFGS: 155 15:57:53 -200.510544 0.0068 BFGS: 156 15:57:53 -200.510565 0.0061 BFGS: 157 15:57:54 -200.510589 0.0084 BFGS: 158 15:57:55 -200.510620 0.0106 BFGS: 159 15:57:55 -200.510648 0.0081 BFGS: 160 15:57:56 -200.510664 0.0062 BFGS: 161 15:57:56 -200.510675 0.0056 BFGS: 162 15:57:57 -200.510688 0.0078 BFGS: 163 15:57:58 -200.510708 0.0100 BFGS: 164 15:57:58 -200.510730 0.0077 BFGS: 165 15:57:59 -200.510748 0.0048 BFGS: 166 15:57:59 -200.510759 0.0044 BFGS: 167 15:58:00 -200.510771 0.0071 BFGS: 168 15:58:00 -200.510785 0.0081 BFGS: 169 15:58:01 -200.510794 0.0054 BFGS: 170 15:58:01 -200.510799 0.0028 BFGS: 171 15:58:02 -200.510802 0.0028 BFGS: 172 15:58:02 -200.510808 0.0041 BFGS: 173 15:58:03 -200.510819 0.0062 BFGS: 174 15:58:03 -200.510835 0.0065 BFGS: 175 15:58:04 -200.510851 0.0044 BFGS: 176 15:58:05 -200.510862 0.0039 BFGS: 177 15:58:05 -200.510872 0.0042 BFGS: 178 15:58:06 -200.510883 0.0048 BFGS: 179 15:58:07 -200.510895 0.0039 BFGS: 180 15:58:07 -200.510905 0.0056 BFGS: 181 15:58:08 -200.510913 0.0060 BFGS: 182 15:58:08 -200.510923 0.0060 BFGS: 183 15:58:09 -200.510935 0.0082 BFGS: 184 15:58:09 -200.510945 0.0072 BFGS: 185 15:58:10 -200.510948 0.0035 BFGS: 186 15:58:10 -200.510949 0.0021 BFGS: 187 15:58:11 -200.510951 0.0024 BFGS: 188 15:58:12 -200.510954 0.0043 BFGS: 189 15:58:12 -200.510962 0.0063 BFGS: 190 15:58:12 -200.510974 0.0061 BFGS: 191 15:58:13 -200.510984 0.0035 BFGS: 192 15:58:13 -200.510990 0.0026 BFGS: 193 15:58:14 -200.510993 0.0030 BFGS: 194 15:58:14 -200.510999 0.0052 BFGS: 195 15:58:15 -200.511007 0.0075 BFGS: 196 15:58:16 -200.511018 0.0083 BFGS: 197 15:58:16 -200.511025 0.0057 BFGS: 198 15:58:17 -200.511026 0.0020 BFGS: 199 15:58:17 -200.511027 0.0023 BFGS: 200 15:58:18 -200.511028 0.0024 BFGS: 201 15:58:18 -200.511033 0.0038 BFGS: 202 15:58:19 -200.511043 0.0056 BFGS: 203 15:58:19 -200.511060 0.0059 BFGS: 204 15:58:20 -200.511076 0.0035 BFGS: 205 15:58:20 -200.511084 0.0026 BFGS: 206 15:58:21 -200.511088 0.0026 BFGS: 207 15:58:21 -200.511092 0.0024 BFGS: 208 15:58:22 -200.511101 0.0039 BFGS: 209 15:58:22 -200.511115 0.0047 BFGS: 210 15:58:23 -200.511127 0.0036 BFGS: 211 15:58:23 -200.511132 0.0015 BFGS: 212 15:58:24 -200.511132 0.0010 BFGS: 213 15:58:24 -200.511131 0.0009 BFGS: 214 15:58:25 -200.511131 0.0008 BFGS: 215 15:58:25 -200.511131 0.0009 BFGS: 216 15:58:26 -200.511132 0.0007 BFGS: 217 15:58:26 -200.511133 0.0004 BFGS: 218 15:58:27 -200.511133 0.0004 BFGS: 219 15:58:27 -200.511134 0.0005 BFGS: 220 15:58:28 -200.511134 0.0005 BFGS: 221 15:58:29 -200.511134 0.0005 BFGS: 222 15:58:29 -200.511135 0.0005 BFGS: 223 15:58:30 -200.511135 0.0005 BFGS: 224 15:58:31 -200.511135 0.0004 BFGS: 225 15:58:31 -200.511134 0.0004 BFGS: 226 15:58:32 -200.511134 0.0004 BFGS: 227 15:58:32 -200.511134 0.0004 BFGS: 228 15:58:33 -200.511134 0.0005 BFGS: 229 15:58:33 -200.511134 0.0004 BFGS: 230 15:58:34 -200.511135 0.0003 BFGS: 231 15:58:34 -200.511135 0.0003 BFGS: 232 15:58:35 -200.511135 0.0003 BFGS: 233 15:58:35 -200.511135 0.0003 BFGS: 234 15:58:36 -200.511136 0.0003 BFGS: 235 15:58:36 -200.511136 0.0003 BFGS: 236 15:58:37 -200.511135 0.0003 BFGS: 237 15:58:37 -200.511135 0.0003 BFGS: 238 15:58:38 -200.511134 0.0003 BFGS: 239 15:58:38 -200.511134 0.0003 BFGS: 240 15:58:39 -200.511134 0.0003 BFGS: 241 15:58:40 -200.511134 0.0002 BFGS: 242 15:58:40 -200.511133 0.0003 BFGS: 243 15:58:41 -200.511133 0.0003 BFGS: 244 15:58:41 -200.511132 0.0002 BFGS: 245 15:58:42 -200.511132 0.0002 BFGS: 246 15:58:42 -200.511132 0.0002 BFGS: 247 15:58:43 -200.511132 0.0002 BFGS: 248 15:58:43 -200.511132 0.0002 BFGS: 249 15:58:44 -200.511132 0.0002 BFGS: 250 15:58:44 -200.511132 0.0003 BFGS: 251 15:58:44 -200.511132 0.0003 BFGS: 252 15:58:45 -200.511131 0.0002 BFGS: 253 15:58:45 -200.511131 0.0001 BFGS: 254 15:58:46 -200.511131 0.0001 BFGS: 255 15:58:47 -200.511131 0.0001 BFGS: 256 15:58:47 -200.511131 0.0001 BFGS: 257 15:58:48 -200.511130 0.0001 BFGS: 258 15:58:48 -200.511130 0.0001 BFGS: 259 15:58:49 -200.511130 0.0001 BFGS: 260 15:58:49 -200.511130 0.0001 BFGS: 261 15:58:50 -200.511131 0.0001 BFGS: 262 15:58:50 -200.511131 0.0001 BFGS: 263 15:58:50 -200.511131 0.0001 BFGS: 264 15:58:51 -200.511131 0.0001 BFGS: 265 15:58:51 -200.511131 0.0001 BFGS: 266 15:58:52 -200.511131 0.0001 BFGS: 267 15:58:52 -200.511131 0.0001 BFGS: 268 15:58:53 -200.511131 0.0001 BFGS: 269 15:58:53 -200.511131 0.0001 BFGS: 270 15:58:54 -200.511131 0.0001 BFGS: 271 15:58:54 -200.511131 0.0001 BFGS: 272 15:58:55 -200.511132 0.0001 BFGS: 273 15:58:55 -200.511132 0.0001 BFGS: 274 15:58:56 -200.511132 0.0001 BFGS: 275 15:58:56 -200.511132 0.0001 BFGS: 276 15:58:57 -200.511132 0.0001 BFGS: 277 15:58:57 -200.511132 0.0001 BFGS: 278 15:58:58 -200.511132 0.0001 BFGS: 279 15:58:58 -200.511132 0.0001 BFGS: 280 15:58:59 -200.511132 0.0001 BFGS: 281 15:58:59 -200.511132 0.0001 BFGS: 282 15:59:00 -200.511132 0.0001 BFGS: 283 15:59:00 -200.511132 0.0001 BFGS: 284 15:59:00 -200.511133 0.0002 BFGS: 285 15:59:01 -200.511133 0.0002 BFGS: 286 15:59:01 -200.511133 0.0002 BFGS: 287 15:59:02 -200.511133 0.0001 BFGS: 288 15:59:02 -200.511133 0.0000 BFGS: 289 15:59:03 -200.511133 0.0000 BFGS: 290 15:59:03 -200.511133 0.0001 BFGS: 291 15:59:04 -200.511133 0.0000 BFGS: 292 15:59:04 -200.511133 0.0001 BFGS: 293 15:59:05 -200.511133 0.0001 BFGS: 294 15:59:05 -200.511134 0.0000 BFGS: 295 15:59:06 -200.511134 0.0000 BFGS: 296 15:59:06 -200.511134 0.0000 BFGS: 297 15:59:07 -200.511134 0.0000 BFGS: 298 15:59:07 -200.511134 0.0001 BFGS: 299 15:59:08 -200.511134 0.0000 BFGS: 300 15:59:08 -200.511134 0.0000 BFGS: 301 15:59:09 -200.511133 0.0002 BFGS: 302 15:59:09 -200.511134 0.0000 BFGS: 303 15:59:10 -200.511134 0.0000 BFGS: 304 15:59:10 -200.511134 0.0000 BFGS: 305 15:59:10 -200.511134 0.0000 BFGS: 306 15:59:11 -200.511134 0.0000 BFGS: 307 15:59:11 -200.511134 0.0000 BFGS: 308 15:59:12 -200.511134 0.0000 BFGS: 309 15:59:13 -200.511134 0.0000 BFGS: 310 15:59:13 -200.511134 0.0000 BFGS: 311 15:59:14 -200.511134 0.0000 BFGS: 312 15:59:14 -200.511134 0.0000 BFGS: 313 15:59:15 -200.511134 0.0000 BFGS: 314 15:59:15 -200.511134 0.0000 BFGS: 315 15:59:16 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17:12:01 -200.511134 0.0000 BFGS: 9926 17:12:02 -200.511134 0.0000 BFGS: 9927 17:12:02 -200.511134 0.0000 BFGS: 9928 17:12:02 -200.511134 0.0000 BFGS: 9929 17:12:03 -200.511134 0.0000 BFGS: 9930 17:12:03 -200.511134 0.0000 BFGS: 9931 17:12:03 -200.511134 0.0000 BFGS: 9932 17:12:04 -200.511134 0.0000 BFGS: 9933 17:12:04 -200.511134 0.0000 BFGS: 9934 17:12:04 -200.511134 0.0000 BFGS: 9935 17:12:05 -200.511134 0.0000 BFGS: 9936 17:12:05 -200.511134 0.0000 BFGS: 9937 17:12:06 -200.511134 0.0000 BFGS: 9938 17:12:06 -200.511134 0.0000 BFGS: 9939 17:12:07 -200.511134 0.0000 BFGS: 9940 17:12:07 -200.511134 0.0000 BFGS: 9941 17:12:08 -200.511134 0.0000 BFGS: 9942 17:12:08 -200.511134 0.0000 BFGS: 9943 17:12:08 -200.511134 0.0000 BFGS: 9944 17:12:09 -200.511134 0.0000 BFGS: 9945 17:12:09 -200.511134 0.0000 BFGS: 9946 17:12:10 -200.511134 0.0000 BFGS: 9947 17:12:10 -200.511134 0.0000 BFGS: 9948 17:12:11 -200.511134 0.0000 BFGS: 9949 17:12:11 -200.511134 0.0000 BFGS: 9950 17:12:12 -200.511134 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17:12:22 -200.511134 0.0000 BFGS: 9977 17:12:23 -200.511134 0.0000 BFGS: 9978 17:12:23 -200.511134 0.0000 BFGS: 9979 17:12:23 -200.511134 0.0000 BFGS: 9980 17:12:24 -200.511134 0.0000 BFGS: 9981 17:12:24 -200.511134 0.0000 BFGS: 9982 17:12:25 -200.511134 0.0000 BFGS: 9983 17:12:25 -200.511134 0.0000 BFGS: 9984 17:12:25 -200.511134 0.0000 BFGS: 9985 17:12:26 -200.511134 0.0000 BFGS: 9986 17:12:26 -200.511134 0.0000 BFGS: 9987 17:12:27 -200.511134 0.0000 BFGS: 9988 17:12:27 -200.511134 0.0000 BFGS: 9989 17:12:27 -200.511134 0.0000 BFGS: 9990 17:12:28 -200.511134 0.0000 BFGS: 9991 17:12:28 -200.511134 0.0000 BFGS: 9992 17:12:28 -200.511134 0.0000 BFGS: 9993 17:12:29 -200.511134 0.0000 BFGS: 9994 17:12:29 -200.511134 0.0000 BFGS: 9995 17:12:29 -200.511134 0.0000 BFGS: 9996 17:12:30 -200.511134 0.0000 BFGS: 9997 17:12:30 -200.511134 0.0000 BFGS: 9998 17:12:30 -200.511134 0.0000 BFGS: 9999 17:12:31 -200.511134 0.0000 BFGS: 10000 17:12:31 -200.511134 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.239750933632297e-06 eV/Angstrom Maximum stress component: 6.530408281247653e-09 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[1.23544843e-01 3.18626892e-01 9.58680415e-04] [8.76455157e-01 8.18626892e-01 9.99041320e-01] [8.07505942e-01 5.25754685e-02 7.92636280e-01] [1.92494058e-01 5.52575468e-01 2.07363720e-01] [5.81550438e-01 5.12958428e-02 7.30390005e-01] [4.18449562e-01 5.51295843e-01 2.69609995e-01] [3.24365986e-01 1.99082544e-01 6.39786595e-01] [6.75634014e-01 6.99082544e-01 3.60213405e-01] [3.77131711e-01 2.59060954e-01 4.94354886e-01] [6.22868289e-01 7.59060954e-01 5.05645114e-01] [4.46792475e-01 5.35126395e-01 6.14827230e-01] [5.53207525e-01 3.51263953e-02 3.85172770e-01] [4.50458188e-01 7.81765967e-01 6.76892044e-01] [5.49541812e-01 2.81765967e-01 3.23107956e-01] [8.98982480e-01 9.44108626e-01 6.39602331e-01] [1.01017520e-01 4.44108626e-01 3.60397669e-01] [1.58629677e-01 9.11179367e-01 6.47436433e-01] [8.41370323e-01 4.11179367e-01 3.52563567e-01] [1.69734468e-02 4.48362071e-01 8.57307019e-01] [9.83026553e-01 9.48362071e-01 1.42692981e-01] [9.57988419e-01 7.11385723e-01 8.36869308e-01] [4.20115805e-02 2.11385723e-01 1.63130692e-01] [2.26857015e-01 7.14243248e-01 9.68663575e-01] [7.73142985e-01 2.14243248e-01 3.13364247e-02] [9.34727128e-01 4.76336130e-01 6.05317185e-01] [6.52728721e-02 9.76336130e-01 3.94682815e-01] [5.40034532e-01 5.15236170e-01 8.80930201e-01] [4.59965468e-01 1.52361704e-02 1.19069799e-01] [3.22250686e-01 2.45104566e-04 7.29222524e-01] [6.77749314e-01 5.00245105e-01 2.70777476e-01] [9.40429447e-01 9.50036835e-01 8.83508863e-01] [5.95705528e-02 4.50036835e-01 1.16491137e-01] [3.08541542e-01 8.53355121e-01 9.41554544e-01] [6.91458458e-01 3.53355121e-01 5.84454558e-02] [2.06101139e-01 2.74438738e-01 9.11510699e-01] [7.93898861e-01 7.74438738e-01 8.84893006e-02] [7.36252669e-01 1.15430970e-01 7.23263339e-01] [2.63747331e-01 6.15430970e-01 2.76736661e-01] [3.15872584e-01 3.22812233e-01 5.77415582e-01] [6.84127416e-01 8.22812233e-01 4.22584418e-01] [5.48863566e-01 6.53605555e-01 6.37824120e-01] [4.51136434e-01 1.53605555e-01 3.62175880e-01] [4.17049358e-02 8.67663794e-01 5.98236630e-01] [9.58295064e-01 3.67663794e-01 4.01763370e-01] [9.29705397e-01 5.44977691e-01 8.15405335e-01] [7.02946031e-02 4.49776910e-02 1.84594665e-01] [1.93088120e-01 2.46485370e-02 8.64550197e-01] [8.06911880e-01 5.24648537e-01 1.35449803e-01]] cellpar = Cell([[6.19795080735074, -2.390818841374622e-19, -0.01815060846396827], [-2.24345171911058e-19, 6.0854725676899974, 5.078358315305182e-19], [2.2678988683810792, 8.650370426178224e-19, 11.262409361101911]]) forces = [[-6.19616081e-07 3.24043301e-07 1.47447655e-06] [ 6.19616081e-07 3.24043301e-07 -1.47447655e-06] [ 4.77580341e-07 -5.25600378e-07 2.03684312e-06] [-4.77580341e-07 -5.25600378e-07 -2.03684312e-06] [-5.77251599e-07 -4.18719412e-07 1.72401826e-06] [ 5.77251599e-07 -4.18719412e-07 -1.72401826e-06] [ 8.63340236e-08 3.11517148e-07 1.17779516e-06] [-8.63340236e-08 3.11517148e-07 -1.17779516e-06] [-2.17274368e-07 2.20230245e-07 4.54178694e-07] [ 2.17274368e-07 2.20230245e-07 -4.54178694e-07] [ 1.89048508e-07 -1.93122412e-07 1.01999142e-06] [-1.89048508e-07 -1.93122412e-07 -1.01999142e-06] [ 8.23961403e-07 -7.24204061e-07 7.89753870e-07] [-8.23961403e-07 -7.24204061e-07 -7.89753870e-07] [-2.95482767e-07 1.04127547e-08 1.10989815e-06] [ 2.95482767e-07 1.04127547e-08 -1.10989815e-06] [-4.32722470e-07 9.36889877e-08 1.01893611e-06] [ 4.32722470e-07 9.36889877e-08 -1.01893611e-06] [-1.70501432e-08 -1.81996060e-08 1.36826861e-06] [ 1.70501432e-08 -1.81996060e-08 -1.36826861e-06] [-2.11595628e-07 3.01133244e-07 1.43367213e-06] [ 2.11595628e-07 3.01133244e-07 -1.43367213e-06] [ 1.95241385e-07 8.71862792e-07 1.93396621e-07] [-1.95241385e-07 8.71862792e-07 -1.93396621e-07] [-2.23955710e-08 9.39716559e-08 2.18616519e-06] [ 2.23955710e-08 9.39716559e-08 -2.18616519e-06] [ 3.37047489e-07 2.38941535e-07 2.09637858e-06] [-3.37047489e-07 2.38941535e-07 -2.09637858e-06] [-1.20480055e-07 -1.17952021e-06 -4.66708315e-06] [ 1.20480055e-07 -1.17952021e-06 4.66708315e-06] [ 1.32578302e-06 3.92498329e-07 -3.27959959e-06] [-1.32578302e-06 3.92498329e-07 3.27959959e-06] [-3.63923983e-07 -6.19083798e-07 -1.42932928e-06] [ 3.63923983e-07 -6.19083798e-07 1.42932928e-06] [ 1.08286191e-06 8.72233181e-07 -3.02436415e-06] [-1.08286191e-06 8.72233181e-07 3.02436415e-06] [ 1.10244254e-06 9.97601461e-07 -3.10208219e-06] [-1.10244254e-06 9.97601461e-07 3.10208219e-06] [-5.75246967e-09 -4.87544492e-07 -2.98804631e-06] [ 5.75246967e-09 -4.87544492e-07 2.98804631e-06] [-9.09761572e-07 1.69351304e-06 -2.44643575e-06] [ 9.09761572e-07 1.69351304e-06 2.44643575e-06] [ 8.99798597e-07 -2.12104757e-07 -1.82918113e-06] [-8.99798597e-07 -2.12104757e-07 1.82918113e-06] [-1.25439851e-07 5.39730868e-07 -3.40722874e-06] [ 1.25439851e-07 5.39730868e-07 3.40722874e-06] [-2.44739687e-06 -2.58327942e-06 6.23975093e-06] [ 2.44739687e-06 -2.58327942e-06 -6.23975093e-06]] stress = [ 7.22119547e-10 1.97393467e-09 -6.53040828e-09 4.38344310e-25 2.93142197e-09 -6.85665115e-30] energy per atom = -4.1336233926019155 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0