element(s): ['H', 'Na', 'O', 'Si'] AFLOW prototype label: A10B2C8D_aP42_2_10i_2i_8i_i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5982', '0.77758135', '0.92760113', '75.6374', '108.8867', '81.4582', '0.54406417', '0.074507635', '0.13735086', '0.51165812', '0.79246982', '0.31358972', '0.60762711', '0.65613842', '0.53116967', '0.6525316', '0.75165919', '0.80513845', '0.71167452', '0.49579733', '0.84161611', '0.9200071', '0.57469287', '0.22780915', '0.91030605', '0.36362147', '0.16693759', '0.90735289', '0.11265916', '0.68307077', '0.74045401', '0.041985149', '0.68089593', '0.93655339', '0.2179553', '0.92143068', '0.84911985', '0.81290795', '0.45847576', '0.66224664', '0.36857244', '0.31694668', '0.92527292', '0.82781238', '0.17701794', '0.64276628', '0.98836913', '0.84961571', '0.8462834', '0.24228974', '0.97609781', '0.65609498', '0.11045359', '0.15382094', '0.61221322', '0.67424087', '0.40488199', '0.6266302', '0.6305916', '0.75649915', '0.92016843', '0.41912053', '0.27301321', '0.80570759', '0.079040388', '0.59924308', '0.7665055', '0.029889997', '0.033630228'] 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', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.54406417 0.07450764 0.13735086] [0.51165812 0.79246982 0.31358972] [0.60762711 0.65613842 0.53116967] [0.6525316 0.75165919 0.80513845] [0.71167452 0.49579733 0.84161611] [0.9200071 0.57469287 0.22780915] [0.91030605 0.36362147 0.16693759] [0.90735289 0.11265916 0.68307077] [0.74045401 0.04198515 0.68089593] [0.93655339 0.2179553 0.92143068] [0.84911985 0.81290795 0.45847576] [0.66224664 0.36857244 0.31694668] [0.92527292 0.82781238 0.17701794] [0.64276628 0.98836913 0.84961571] [0.8462834 0.24228974 0.97609781] [0.65609498 0.11045359 0.15382094] [0.61221322 0.67424087 0.40488199] [0.6266302 0.6305916 0.75649915] [0.92016843 0.41912053 0.27301321] [0.80570759 0.07904039 0.59924308] [0.7665055 0.02989 0.03363023]] spacegroup = 2 cell = [[8.5982, 0, 0], [0.99304793071367, 6.6116395430563, 0], [-2.5817165101463, 2.3883901832614, 7.1583603348629]] ========================================= Step Time Energy fmax BFGS: 0 15:37:37 -174.388813 2.191360 BFGS: 1 15:37:37 -174.993669 1.322520 BFGS: 2 15:37:38 -175.570182 1.174664 BFGS: 3 15:37:38 -175.862089 0.971785 BFGS: 4 15:37:38 -176.025470 0.955548 BFGS: 5 15:37:39 -176.183736 0.601063 BFGS: 6 15:37:39 -176.303475 0.673040 BFGS: 7 15:37:40 -176.373837 0.479573 BFGS: 8 15:37:41 -176.417529 0.412875 BFGS: 9 15:37:41 -176.458210 0.292978 BFGS: 10 15:37:41 -176.487129 0.249888 BFGS: 11 15:37:42 -176.508536 0.254040 BFGS: 12 15:37:42 -176.524916 0.224842 BFGS: 13 15:37:43 -176.540851 0.204874 BFGS: 14 15:37:44 -176.552137 0.198796 BFGS: 15 15:37:44 -176.565965 0.198749 BFGS: 16 15:37:45 -176.578619 0.221256 BFGS: 17 15:37:45 -176.595715 0.182389 BFGS: 18 15:37:46 -176.611842 0.217934 BFGS: 19 15:37:46 -176.624650 0.162301 BFGS: 20 15:37:47 -176.641132 0.212326 BFGS: 21 15:37:48 -176.652651 0.238400 BFGS: 22 15:37:48 -176.664632 0.202693 BFGS: 23 15:37:49 -176.677777 0.214156 BFGS: 24 15:37:50 -176.687371 0.169408 BFGS: 25 15:37:50 -176.699154 0.186634 BFGS: 26 15:37:51 -176.711556 0.196425 BFGS: 27 15:37:51 -176.725350 0.195198 BFGS: 28 15:37:52 -176.738992 0.169460 BFGS: 29 15:37:53 -176.750404 0.169392 BFGS: 30 15:37:53 -176.760131 0.151933 BFGS: 31 15:37:54 -176.769424 0.175905 BFGS: 32 15:37:54 -176.784991 0.192905 BFGS: 33 15:37:55 -176.795744 0.213574 BFGS: 34 15:37:55 -176.805692 0.228020 BFGS: 35 15:37:56 -176.818580 0.219172 BFGS: 36 15:37:56 -176.829271 0.159683 BFGS: 37 15:37:57 -176.839269 0.177237 BFGS: 38 15:37:58 -176.849211 0.175511 BFGS: 39 15:37:58 -176.859183 0.165898 BFGS: 40 15:37:59 -176.868228 0.136674 BFGS: 41 15:37:59 -176.874792 0.133311 BFGS: 42 15:38:00 -176.883373 0.146379 BFGS: 43 15:38:01 -176.889444 0.148302 BFGS: 44 15:38:01 -176.896061 0.164813 BFGS: 45 15:38:02 -176.901539 0.142566 BFGS: 46 15:38:02 -176.906569 0.137826 BFGS: 47 15:38:03 -176.911466 0.108245 BFGS: 48 15:38:03 -176.916475 0.105028 BFGS: 49 15:38:04 -176.921763 0.131749 BFGS: 50 15:38:04 -176.926837 0.117351 BFGS: 51 15:38:05 -176.932877 0.130854 BFGS: 52 15:38:05 -176.938096 0.113542 BFGS: 53 15:38:06 -176.942941 0.135280 BFGS: 54 15:38:06 -176.947641 0.125066 BFGS: 55 15:38:06 -176.954425 0.178072 BFGS: 56 15:38:07 -176.960247 0.220145 BFGS: 57 15:38:07 -176.967520 0.215097 BFGS: 58 15:38:08 -176.975375 0.177256 BFGS: 59 15:38:08 -176.982842 0.110014 BFGS: 60 15:38:09 -176.988389 0.107106 BFGS: 61 15:38:09 -176.993883 0.102921 BFGS: 62 15:38:10 -176.998193 0.114315 BFGS: 63 15:38:10 -177.003798 0.132346 BFGS: 64 15:38:11 -177.007535 0.154150 BFGS: 65 15:38:11 -177.011083 0.146586 BFGS: 66 15:38:12 -177.014341 0.122688 BFGS: 67 15:38:12 -177.017621 0.098462 BFGS: 68 15:38:13 -177.021544 0.086297 BFGS: 69 15:38:13 -177.024703 0.073453 BFGS: 70 15:38:13 -177.027578 0.079715 BFGS: 71 15:38:14 -177.030036 0.082630 BFGS: 72 15:38:14 -177.031816 0.079910 BFGS: 73 15:38:15 -177.033295 0.068543 BFGS: 74 15:38:15 -177.034815 0.090586 BFGS: 75 15:38:16 -177.036773 0.091472 BFGS: 76 15:38:16 -177.038703 0.083199 BFGS: 77 15:38:17 -177.040780 0.060785 BFGS: 78 15:38:17 -177.042379 0.057503 BFGS: 79 15:38:18 -177.044164 0.060612 BFGS: 80 15:38:18 -177.045752 0.070673 BFGS: 81 15:38:19 -177.047347 0.057751 BFGS: 82 15:38:19 -177.048720 0.081452 BFGS: 83 15:38:20 -177.049747 0.083765 BFGS: 84 15:38:21 -177.051587 0.067863 BFGS: 85 15:38:22 -177.053549 0.062953 BFGS: 86 15:38:22 -177.055453 0.064073 BFGS: 87 15:38:23 -177.056832 0.055494 BFGS: 88 15:38:23 -177.058082 0.049407 BFGS: 89 15:38:24 -177.059011 0.049269 BFGS: 90 15:38:25 -177.059705 0.037117 BFGS: 91 15:38:25 -177.060300 0.048184 BFGS: 92 15:38:26 -177.061059 0.053518 BFGS: 93 15:38:26 -177.062136 0.068968 BFGS: 94 15:38:27 -177.062992 0.071586 BFGS: 95 15:38:27 -177.063875 0.043097 BFGS: 96 15:38:28 -177.065168 0.045545 BFGS: 97 15:38:28 -177.065735 0.044655 BFGS: 98 15:38:29 -177.066944 0.055949 BFGS: 99 15:38:29 -177.067671 0.041204 BFGS: 100 15:38:29 -177.068186 0.028912 BFGS: 101 15:38:30 -177.068568 0.031334 BFGS: 102 15:38:30 -177.068910 0.033008 BFGS: 103 15:38:31 -177.069426 0.032285 BFGS: 104 15:38:32 -177.069830 0.031028 BFGS: 105 15:38:32 -177.070293 0.024911 BFGS: 106 15:38:33 -177.070612 0.030246 BFGS: 107 15:38:33 -177.070879 0.032532 BFGS: 108 15:38:34 -177.071149 0.028526 BFGS: 109 15:38:35 -177.071530 0.033945 BFGS: 110 15:38:35 -177.072043 0.047314 BFGS: 111 15:38:36 -177.072622 0.038049 BFGS: 112 15:38:36 -177.073058 0.028573 BFGS: 113 15:38:37 -177.073496 0.027324 BFGS: 114 15:38:37 -177.073873 0.034813 BFGS: 115 15:38:38 -177.074310 0.039978 BFGS: 116 15:38:38 -177.074754 0.034651 BFGS: 117 15:38:38 -177.075202 0.026217 BFGS: 118 15:38:39 -177.075598 0.030530 BFGS: 119 15:38:40 -177.075921 0.028204 BFGS: 120 15:38:40 -177.076192 0.022298 BFGS: 121 15:38:41 -177.076467 0.021222 BFGS: 122 15:38:41 -177.076776 0.020038 BFGS: 123 15:38:41 -177.077044 0.024164 BFGS: 124 15:38:42 -177.077223 0.025037 BFGS: 125 15:38:43 -177.077373 0.023438 BFGS: 126 15:38:43 -177.077572 0.022488 BFGS: 127 15:38:43 -177.077856 0.024315 BFGS: 128 15:38:44 -177.078173 0.022701 BFGS: 129 15:38:44 -177.078436 0.025912 BFGS: 130 15:38:44 -177.078658 0.023149 BFGS: 131 15:38:45 -177.078933 0.028757 BFGS: 132 15:38:45 -177.079229 0.037369 BFGS: 133 15:38:45 -177.079544 0.030224 BFGS: 134 15:38:46 -177.079741 0.024727 BFGS: 135 15:38:46 -177.079893 0.026100 BFGS: 136 15:38:47 -177.080211 0.030612 BFGS: 137 15:38:47 -177.080396 0.082135 BFGS: 138 15:38:47 -177.080836 0.061350 BFGS: 139 15:38:48 -177.081979 0.029723 BFGS: 140 15:38:48 -177.082764 0.044922 BFGS: 141 15:38:49 -177.084906 0.083270 BFGS: 142 15:38:49 -177.085846 0.129795 BFGS: 143 15:38:50 -177.087642 0.116797 BFGS: 144 15:38:51 -177.090462 0.117708 BFGS: 145 15:38:52 -177.091995 0.116007 BFGS: 146 15:38:52 -177.094032 0.155490 BFGS: 147 15:38:53 -177.095819 0.142890 BFGS: 148 15:38:53 -177.093302 0.211279 BFGS: 149 15:38:54 -177.099489 0.118516 BFGS: 150 15:38:55 -177.101276 0.125856 BFGS: 151 15:38:55 -177.103051 0.103237 BFGS: 152 15:38:56 -177.104769 0.073689 BFGS: 153 15:38:56 -177.105369 0.078090 BFGS: 154 15:38:57 -177.105873 0.083326 BFGS: 155 15:38:57 -177.106325 0.081781 BFGS: 156 15:38:58 -177.106953 0.093142 BFGS: 157 15:38:58 -177.107773 0.093137 BFGS: 158 15:38:58 -177.108936 0.067906 BFGS: 159 15:38:59 -177.110088 0.056238 BFGS: 160 15:38:59 -177.107208 0.080566 BFGS: 161 15:39:00 -177.111223 0.037465 BFGS: 162 15:39:00 -177.111494 0.033540 BFGS: 163 15:39:01 -177.112607 0.036862 BFGS: 164 15:39:01 -177.112930 0.034936 BFGS: 165 15:39:01 -177.113516 0.029426 BFGS: 166 15:39:02 -177.113830 0.025413 BFGS: 167 15:39:03 -177.114050 0.018053 BFGS: 168 15:39:03 -177.114149 0.016120 BFGS: 169 15:39:04 -177.114243 0.015407 BFGS: 170 15:39:04 -177.114373 0.021384 BFGS: 171 15:39:04 -177.114563 0.026395 BFGS: 172 15:39:05 -177.114745 0.020345 BFGS: 173 15:39:05 -177.114847 0.013886 BFGS: 174 15:39:05 -177.114881 0.011948 BFGS: 175 15:39:06 -177.114890 0.010081 BFGS: 176 15:39:06 -177.114890 0.009422 BFGS: 177 15:39:07 -177.114892 0.011680 BFGS: 178 15:39:07 -177.114907 0.012547 BFGS: 179 15:39:08 -177.114948 0.013046 BFGS: 180 15:39:08 -177.115032 0.017862 BFGS: 181 15:39:08 -177.115162 0.018053 BFGS: 182 15:39:09 -177.115296 0.016144 BFGS: 183 15:39:09 -177.115372 0.019021 BFGS: 184 15:39:10 -177.115391 0.017123 BFGS: 185 15:39:10 -177.115387 0.012966 BFGS: 186 15:39:11 -177.115375 0.007791 BFGS: 187 15:39:11 -177.115365 0.009630 BFGS: 188 15:39:12 -177.115368 0.013761 BFGS: 189 15:39:12 -177.115399 0.017896 BFGS: 190 15:39:12 -177.115471 0.019075 BFGS: 191 15:39:13 -177.115572 0.015187 BFGS: 192 15:39:13 -177.115654 0.014773 BFGS: 193 15:39:13 -177.115700 0.014885 BFGS: 194 15:39:14 -177.115742 0.014526 BFGS: 195 15:39:14 -177.115806 0.018241 BFGS: 196 15:39:15 -177.115903 0.022044 BFGS: 197 15:39:15 -177.116017 0.021665 BFGS: 198 15:39:15 -177.116088 0.014008 BFGS: 199 15:39:16 -177.116103 0.009454 BFGS: 200 15:39:16 -177.116108 0.008983 BFGS: 201 15:39:17 -177.116121 0.008561 BFGS: 202 15:39:17 -177.116158 0.015067 BFGS: 203 15:39:18 -177.116242 0.023830 BFGS: 204 15:39:18 -177.116379 0.028194 BFGS: 205 15:39:19 -177.116513 0.021050 BFGS: 206 15:39:19 -177.116586 0.008854 BFGS: 207 15:39:19 -177.116619 0.007808 BFGS: 208 15:39:20 -177.116650 0.009359 BFGS: 209 15:39:20 -177.116715 0.016036 BFGS: 210 15:39:20 -177.116831 0.026470 BFGS: 211 15:39:21 -177.117000 0.034536 BFGS: 212 15:39:21 -177.117142 0.031392 BFGS: 213 15:39:22 -177.117206 0.020219 BFGS: 214 15:39:22 -177.117239 0.016910 BFGS: 215 15:39:22 -177.117279 0.018398 BFGS: 216 15:39:23 -177.117373 0.021680 BFGS: 217 15:39:23 -177.117563 0.026247 BFGS: 218 15:39:24 -177.117874 0.031810 BFGS: 219 15:39:24 -177.118149 0.033199 BFGS: 220 15:39:25 -177.118313 0.031201 BFGS: 221 15:39:25 -177.118358 0.032618 BFGS: 222 15:39:25 -177.118399 0.033777 BFGS: 223 15:39:26 -177.118493 0.035620 BFGS: 224 15:39:26 -177.118684 0.052970 BFGS: 225 15:39:27 -177.118943 0.055454 BFGS: 226 15:39:27 -177.119344 0.050368 BFGS: 227 15:39:27 -177.119636 0.043841 BFGS: 228 15:39:28 -177.119813 0.037869 BFGS: 229 15:39:28 -177.119855 0.038132 BFGS: 230 15:39:28 -177.119886 0.039179 BFGS: 231 15:39:29 -177.119959 0.041236 BFGS: 232 15:39:29 -177.120056 0.044094 BFGS: 233 15:39:29 -177.120220 0.045776 BFGS: 234 15:39:30 -177.120446 0.049466 BFGS: 235 15:39:30 -177.120628 0.048320 BFGS: 236 15:39:30 -177.120762 0.051060 BFGS: 237 15:39:31 -177.120785 0.049667 BFGS: 238 15:39:31 -177.120637 0.059476 BFGS: 239 15:39:31 -177.120864 0.047647 BFGS: 240 15:39:32 -177.120901 0.051614 BFGS: 241 15:39:32 -177.121011 0.053647 BFGS: 242 15:39:32 -177.121155 0.060218 BFGS: 243 15:39:32 -177.121283 0.061421 BFGS: 244 15:39:33 -177.121505 0.061360 BFGS: 245 15:39:33 -177.121740 0.058631 BFGS: 246 15:39:33 -177.121980 0.053456 BFGS: 247 15:39:34 -177.122144 0.047794 BFGS: 248 15:39:34 -177.122261 0.044095 BFGS: 249 15:39:34 -177.122339 0.046609 BFGS: 250 15:39:35 -177.122414 0.050010 BFGS: 251 15:39:35 -177.122459 0.051874 BFGS: 252 15:39:35 -177.122450 0.051634 BFGS: 253 15:39:36 -177.122572 0.059778 BFGS: 254 15:39:36 -177.122602 0.054935 BFGS: 255 15:39:36 -177.122717 0.055524 BFGS: 256 15:39:37 -177.123260 0.095608 BFGS: 257 15:39:37 -177.123224 0.069960 BFGS: 258 15:39:38 -177.123880 0.063304 BFGS: 259 15:39:38 -177.124132 0.057890 BFGS: 260 15:39:38 -177.124302 0.055588 BFGS: 261 15:39:39 -177.124362 0.055100 BFGS: 262 15:39:39 -177.124483 0.055658 BFGS: 263 15:39:39 -177.124597 0.054280 BFGS: 264 15:39:40 -177.124829 0.054377 BFGS: 265 15:39:40 -177.125055 0.052194 BFGS: 266 15:39:41 -177.125264 0.053327 BFGS: 267 15:39:41 -177.125340 0.053344 BFGS: 268 15:39:41 -177.125327 0.060121 BFGS: 269 15:39:42 -177.125431 0.056859 BFGS: 270 15:39:42 -177.125558 0.056311 BFGS: 271 15:39:42 -177.125698 0.060505 BFGS: 272 15:39:43 -177.126406 0.074590 BFGS: 273 15:39:43 -177.126923 0.068055 BFGS: 274 15:39:43 -177.127535 0.046144 BFGS: 275 15:39:44 -177.127858 0.039845 BFGS: 276 15:39:44 -177.127998 0.038041 BFGS: 277 15:39:45 -177.128055 0.038866 BFGS: 278 15:39:45 -177.128124 0.040673 BFGS: 279 15:39:45 -177.128196 0.041863 BFGS: 280 15:39:46 -177.128436 0.046628 BFGS: 281 15:39:46 -177.128522 0.043130 BFGS: 282 15:39:46 -177.128573 0.039918 BFGS: 283 15:39:47 -177.128587 0.038705 BFGS: 284 15:39:47 -177.128620 0.037805 BFGS: 285 15:39:48 -177.128625 0.037962 BFGS: 286 15:39:48 -177.128645 0.037053 BFGS: 287 15:39:48 -177.128714 0.040152 BFGS: 288 15:39:49 -177.128797 0.041783 BFGS: 289 15:39:49 -177.129245 0.042281 BFGS: 290 15:39:49 -177.129385 0.040369 BFGS: 291 15:39:50 -177.129520 0.033481 BFGS: 292 15:39:50 -177.129568 0.034362 BFGS: 293 15:39:50 -177.129634 0.036056 BFGS: 294 15:39:51 -177.129677 0.034932 BFGS: 295 15:39:51 -177.129725 0.032917 BFGS: 296 15:39:52 -177.129796 0.036024 BFGS: 297 15:39:52 -177.129889 0.036303 BFGS: 298 15:39:52 -177.130336 0.032509 BFGS: 299 15:39:53 -177.130528 0.026491 BFGS: 300 15:39:53 -177.130567 0.026219 BFGS: 301 15:39:53 -177.130613 0.026221 BFGS: 302 15:39:54 -177.130652 0.027539 BFGS: 303 15:39:54 -177.130700 0.028182 BFGS: 304 15:39:54 -177.130752 0.027941 BFGS: 305 15:39:55 -177.130848 0.026106 BFGS: 306 15:39:55 -177.130929 0.025570 BFGS: 307 15:39:55 -177.131064 0.029617 BFGS: 308 15:39:56 -177.131144 0.029529 BFGS: 309 15:39:56 -177.131189 0.026188 BFGS: 310 15:39:57 -177.131204 0.026734 BFGS: 311 15:39:57 -177.131215 0.028111 BFGS: 312 15:39:58 -177.131225 0.029063 BFGS: 313 15:39:58 -177.131236 0.029339 BFGS: 314 15:39:58 -177.131250 0.028380 BFGS: 315 15:39:59 -177.131253 0.026726 BFGS: 316 15:39:59 -177.131288 0.028111 BFGS: 317 15:39:59 -177.131301 0.027481 BFGS: 318 15:40:00 -177.131343 0.024813 BFGS: 319 15:40:00 -177.131359 0.024821 BFGS: 320 15:40:01 -177.131355 0.024730 BFGS: 321 15:40:01 -177.131346 0.024963 BFGS: 322 15:40:01 -177.131339 0.025450 BFGS: 323 15:40:02 -177.131328 0.026186 BFGS: 324 15:40:02 -177.131339 0.026282 BFGS: 325 15:40:03 -177.131328 0.027143 BFGS: 326 15:40:03 -177.131353 0.026867 BFGS: 327 15:40:03 -177.131369 0.026465 BFGS: 328 15:40:04 -177.131386 0.026288 BFGS: 329 15:40:04 -177.131411 0.026163 BFGS: 330 15:40:04 -177.131457 0.024896 BFGS: 331 15:40:05 -177.131473 0.024838 BFGS: 332 15:40:05 -177.131498 0.024843 BFGS: 333 15:40:05 -177.131516 0.024853 BFGS: 334 15:40:06 -177.131539 0.025000 BFGS: 335 15:40:06 -177.131678 0.026903 BFGS: 336 15:40:06 -177.131857 0.028717 BFGS: 337 15:40:07 -177.132065 0.030678 BFGS: 338 15:40:07 -177.132274 0.030691 BFGS: 339 15:40:07 -177.132442 0.029829 BFGS: 340 15:40:08 -177.132479 0.027406 BFGS: 341 15:40:08 -177.132529 0.025432 BFGS: 342 15:40:08 -177.132578 0.028252 BFGS: 343 15:40:08 -177.132686 0.030496 BFGS: 344 15:40:09 -177.132706 0.035589 BFGS: 345 15:40:09 -177.132813 0.032006 BFGS: 346 15:40:09 -177.132830 0.027823 BFGS: 347 15:40:10 -177.132854 0.028722 BFGS: 348 15:40:10 -177.132856 0.028481 BFGS: 349 15:40:10 -177.132856 0.028938 BFGS: 350 15:40:11 -177.132859 0.028625 BFGS: 351 15:40:11 -177.132860 0.028594 BFGS: 352 15:40:11 -177.132834 0.028552 BFGS: 353 15:40:11 -177.132859 0.028538 BFGS: 354 15:40:12 -177.132860 0.028630 BFGS: 355 15:40:12 -177.132862 0.028536 BFGS: 356 15:40:12 -177.132836 0.028760 BFGS: 357 15:40:13 -177.132863 0.028533 BFGS: 358 15:40:13 -177.132859 0.028452 BFGS: 359 15:40:13 -177.132864 0.028508 BFGS: 360 15:40:13 -177.132840 0.028478 BFGS: 361 15:40:14 -177.132865 0.028587 BFGS: 362 15:40:14 -177.132865 0.028682 BFGS: 363 15:40:14 -177.132863 0.028494 BFGS: 364 15:40:15 -177.132865 0.028524 BFGS: 365 15:40:15 -177.132828 0.028417 BFGS: 366 15:40:15 -177.132864 0.028601 BFGS: 367 15:40:16 -177.132783 0.028300 BFGS: 368 15:40:16 -177.132848 0.028706 BFGS: 369 15:40:17 -177.132831 0.028203 BFGS: 370 15:40:17 -177.132865 0.028639 BFGS: 371 15:40:17 -177.132867 0.028600 BFGS: 372 15:40:18 -177.132870 0.028556 BFGS: 373 15:40:18 -177.132844 0.028548 BFGS: 374 15:40:18 -177.132871 0.028374 BFGS: 375 15:40:19 -177.132838 0.028872 BFGS: 376 15:40:19 -177.132870 0.028521 BFGS: 377 15:40:20 -177.132877 0.028418 BFGS: 378 15:40:20 -177.132827 0.028238 BFGS: 379 15:40:20 -177.132865 0.028337 BFGS: 380 15:40:21 -177.132764 0.029199 BFGS: 381 15:40:21 -177.132862 0.028608 BFGS: 382 15:40:21 -177.132796 0.027956 BFGS: 383 15:40:22 -177.132874 0.028400 BFGS: 384 15:40:22 -177.132776 0.028860 BFGS: 385 15:40:23 -177.132866 0.028654 BFGS: 386 15:40:23 -177.132839 0.027864 BFGS: 387 15:40:23 -177.132882 0.028408 BFGS: 388 15:40:24 -177.132695 0.031282 BFGS: 389 15:40:24 -177.132864 0.028683 BFGS: 390 15:40:24 -177.132849 0.027972 BFGS: 391 15:40:25 -177.132891 0.028443 BFGS: 392 15:40:25 -177.132771 0.028870 BFGS: 393 15:40:25 -177.132871 0.028659 BFGS: 394 15:40:26 -177.132847 0.027960 BFGS: 395 15:40:26 -177.132895 0.028339 BFGS: 396 15:40:26 -177.132758 0.029363 BFGS: 397 15:40:27 -177.132876 0.028602 BFGS: 398 15:40:27 -177.132859 0.028169 BFGS: 399 15:40:27 -177.132903 0.028347 BFGS: 400 15:40:28 -177.132789 0.029237 BFGS: 401 15:40:28 -177.132883 0.028550 BFGS: 402 15:40:28 -177.132861 0.028207 BFGS: 403 15:40:29 -177.132910 0.028255 BFGS: 404 15:40:29 -177.132792 0.029376 BFGS: 405 15:40:29 -177.132890 0.028534 BFGS: 406 15:40:30 -177.132875 0.028120 BFGS: 407 15:40:30 -177.132919 0.028249 BFGS: 408 15:40:30 -177.132802 0.029284 BFGS: 409 15:40:31 -177.132898 0.028483 BFGS: 410 15:40:31 -177.132883 0.028080 BFGS: 411 15:40:31 -177.132928 0.028215 BFGS: 412 15:40:32 -177.132812 0.029156 BFGS: 413 15:40:32 -177.132907 0.028447 BFGS: 414 15:40:32 -177.132896 0.028023 BFGS: 415 15:40:33 -177.132940 0.028165 BFGS: 416 15:40:33 -177.132821 0.029159 BFGS: 417 15:40:34 -177.132917 0.028393 BFGS: 418 15:40:34 -177.132909 0.028014 BFGS: 419 15:40:35 -177.132954 0.028105 BFGS: 420 15:40:35 -177.132831 0.029139 BFGS: 421 15:40:35 -177.132929 0.028329 BFGS: 422 15:40:35 -177.132926 0.027953 BFGS: 423 15:40:36 -177.132970 0.028033 BFGS: 424 15:40:36 -177.132967 0.027908 BFGS: 425 15:40:36 -177.132982 0.027961 BFGS: 426 15:40:37 -177.133157 0.028903 BFGS: 427 15:40:37 -177.133261 0.028462 BFGS: 428 15:40:37 -177.133442 0.031000 BFGS: 429 15:40:38 -177.133622 0.033266 BFGS: 430 15:40:38 -177.133812 0.034107 BFGS: 431 15:40:38 -177.134010 0.034627 BFGS: 432 15:40:38 -177.134222 0.033902 BFGS: 433 15:40:38 -177.134436 0.033799 BFGS: 434 15:40:39 -177.134658 0.032856 BFGS: 435 15:40:39 -177.134879 0.031911 BFGS: 436 15:40:39 -177.135101 0.030502 BFGS: 437 15:40:39 -177.135316 0.029038 BFGS: 438 15:40:39 -177.135526 0.027242 BFGS: 439 15:40:39 -177.135726 0.025425 BFGS: 440 15:40:39 -177.135915 0.023334 BFGS: 441 15:40:40 -177.136088 0.021282 BFGS: 442 15:40:40 -177.136248 0.018954 BFGS: 443 15:40:40 -177.136384 0.016769 BFGS: 444 15:40:40 -177.136510 0.014074 BFGS: 445 15:40:40 -177.136614 0.012072 BFGS: 446 15:40:40 -177.136720 0.047241 BFGS: 447 15:40:41 -177.136808 0.046732 BFGS: 448 15:40:41 -177.136872 0.046098 BFGS: 449 15:40:41 -177.136930 0.044970 BFGS: 450 15:40:41 -177.136949 0.044535 BFGS: 451 15:40:41 -177.136980 0.044134 BFGS: 452 15:40:41 -177.136980 0.044402 BFGS: 453 15:40:42 -177.136977 0.045837 BFGS: 454 15:40:42 -177.136977 0.047016 BFGS: 455 15:40:42 -177.136984 0.047457 BFGS: 456 15:40:43 -177.136993 0.046828 BFGS: 457 15:40:43 -177.137008 0.044593 BFGS: 458 15:40:43 -177.137012 0.044001 BFGS: 459 15:40:43 -177.137015 0.043574 BFGS: 460 15:40:44 -177.137015 0.043701 BFGS: 461 15:40:44 -177.137013 0.043829 BFGS: 462 15:40:45 -177.137012 0.044113 BFGS: 463 15:40:45 -177.137011 0.044230 BFGS: 464 15:40:45 -177.137010 0.044425 BFGS: 465 15:40:46 -177.137010 0.044459 BFGS: 466 15:40:46 -177.137010 0.044482 BFGS: 467 15:40:47 -177.137010 0.044479 BFGS: 468 15:40:47 -177.137010 0.044485 BFGS: 469 15:40:47 -177.137010 0.044497 BFGS: 470 15:40:48 -177.137010 0.044523 BFGS: 471 15:40:48 -177.137010 0.044567 BFGS: 472 15:40:48 -177.137010 0.044643 BFGS: 473 15:40:49 -177.137010 0.044761 BFGS: 474 15:40:49 -177.137009 0.044939 BFGS: 475 15:40:49 -177.137009 0.045183 BFGS: 476 15:40:50 -177.137010 0.045462 BFGS: 477 15:40:50 -177.137015 0.045629 BFGS: 478 15:40:50 -177.137031 0.045186 BFGS: 479 15:40:51 -177.137057 0.043842 BFGS: 480 15:40:51 -177.137090 0.041993 BFGS: 481 15:40:51 -177.137128 0.039812 BFGS: 482 15:40:52 -177.137169 0.037388 BFGS: 483 15:40:52 -177.137212 0.034778 BFGS: 484 15:40:52 -177.137256 0.032023 BFGS: 485 15:40:52 -177.137300 0.029156 BFGS: 486 15:40:53 -177.137343 0.026203 BFGS: 487 15:40:53 -177.137384 0.023189 BFGS: 488 15:40:53 -177.137422 0.020133 BFGS: 489 15:40:54 -177.137458 0.017052 BFGS: 490 15:40:54 -177.137490 0.013958 BFGS: 491 15:40:54 -177.137519 0.010864 BFGS: 492 15:40:55 -177.137545 0.007778 BFGS: 493 15:40:55 -177.137567 0.004709 BFGS: 494 15:40:56 -177.137586 0.001669 BFGS: 495 15:40:56 -177.137595 0.000172 BFGS: 496 15:40:56 -177.137596 0.000121 BFGS: 497 15:40:57 -177.137596 0.000070 BFGS: 498 15:40:57 -177.137596 0.000025 BFGS: 499 15:40:57 -177.137596 0.000007 BFGS: 500 15:40:58 -177.137596 0.000003 BFGS: 501 15:40:58 -177.137596 0.000001 BFGS: 502 15:40:58 -177.137596 0.000000 BFGS: 503 15:40:58 -177.137596 0.000000 BFGS: 504 15:40:59 -177.137596 0.000000 BFGS: 505 15:40:59 -177.137596 0.000000 Minimization converged after 505 steps. Maximum force component: 2.207422436598534e-09 eV/Angstrom Maximum stress component: 5.5300924070363107e-11 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', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[5.48562174e-01 4.09129425e-02 1.30506887e-01] [4.51437826e-01 9.59087057e-01 8.69493113e-01] [4.92563531e-01 7.95099427e-01 2.91494783e-01] [5.07436469e-01 2.04900573e-01 7.08505217e-01] [5.25591357e-01 6.34637979e-01 4.92512665e-01] [4.74408643e-01 3.65362021e-01 5.07487335e-01] [7.10878126e-01 7.55719695e-01 8.75514586e-01] [2.89121874e-01 2.44280305e-01 1.24485414e-01] [7.62306832e-01 5.02692600e-01 9.04644344e-01] [2.37693168e-01 4.97307400e-01 9.53556563e-02] [8.69099423e-01 6.24153105e-01 2.12489279e-01] [1.30900577e-01 3.75846895e-01 7.87510721e-01] [8.47853823e-01 4.05013486e-01 1.62617813e-01] [1.52146177e-01 5.94986514e-01 8.37382187e-01] [8.90206258e-01 1.09822332e-01 7.05558921e-01] [1.09793742e-01 8.90177668e-01 2.94441079e-01] [7.06758739e-01 4.23130537e-02 7.10398631e-01] [2.93241261e-01 9.57686946e-01 2.89601369e-01] [9.51544965e-01 1.96607006e-01 9.32000989e-01] [4.84550355e-02 8.03392994e-01 6.79990108e-02] [8.47282457e-01 7.39254262e-01 6.05323213e-01] [1.52717543e-01 2.60745738e-01 3.94676787e-01] [6.11823668e-01 3.45075917e-01 3.17338747e-01] [3.88176332e-01 6.54924083e-01 6.82661253e-01] [9.38527054e-01 8.26502471e-01 1.72586076e-01] [6.14729458e-02 1.73497529e-01 8.27413924e-01] [6.38144378e-01 9.90439722e-01 8.66326448e-01] [3.61855622e-01 9.56027787e-03 1.33673552e-01] [8.71024664e-01 2.21681626e-01 9.99765093e-01] [1.28975336e-01 7.78318374e-01 2.34906579e-04] [6.70184117e-01 8.39375984e-02 1.60773023e-01] [3.29815883e-01 9.16062402e-01 8.39226977e-01] [5.76912347e-01 6.58512721e-01 4.03192579e-01] [4.23087653e-01 3.41487279e-01 5.96807421e-01] [6.99961665e-01 6.43276508e-01 8.10370672e-01] [3.00038335e-01 3.56723492e-01 1.89629328e-01] [8.51901924e-01 4.68528426e-01 2.57539026e-01] [1.48098076e-01 5.31471574e-01 7.42460974e-01] [7.67175869e-01 7.29322756e-02 6.24234253e-01] [2.32824131e-01 9.27067724e-01 3.75765747e-01] [7.76915424e-01 3.28379256e-02 4.97595415e-02] [2.23084576e-01 9.67162074e-01 9.50240459e-01]] cellpar = Cell([[8.389886885385808, 0.08259290217149846, -0.605081662319496], [0.5539629014679582, 6.75253754103933, 0.033372201104098796], [-3.050914218028418, 2.429841521194738, 7.3919096166912]]) forces = [[-1.12141059e-09 1.77142829e-10 -8.67321108e-11] [ 1.12141059e-09 -1.77142829e-10 8.67321108e-11] [-6.17889692e-10 8.66703589e-10 -5.00692265e-11] [ 6.17889692e-10 -8.66703589e-10 5.00692265e-11] [ 1.47422890e-09 2.97585651e-10 -1.86247179e-09] [-1.47422890e-09 -2.97585651e-10 1.86247179e-09] [-1.18245873e-10 2.14470857e-09 6.74472335e-10] [ 1.18245873e-10 -2.14470857e-09 -6.74472335e-10] [-2.25533587e-10 -1.77220527e-09 -2.85110053e-10] [ 2.25533587e-10 1.77220527e-09 2.85110053e-10] [ 1.11461036e-09 -1.72570226e-09 3.10495371e-10] [-1.11461036e-09 1.72570226e-09 -3.10495371e-10] [ 5.13977593e-10 3.15852856e-10 -3.02265816e-10] [-5.13977593e-10 -3.15852856e-10 3.02265816e-10] [ 1.44458122e-09 5.73307876e-10 -7.29462831e-11] [-1.44458122e-09 -5.73307876e-10 7.29462831e-11] [-1.52674562e-09 -1.16709598e-10 2.73303604e-10] [ 1.52674562e-09 1.16709598e-10 -2.73303604e-10] [-1.19001273e-09 7.76986383e-10 4.00081861e-10] [ 1.19001273e-09 -7.76986383e-10 -4.00081861e-10] [ 5.33947019e-10 -2.50206828e-11 2.52239216e-10] [-5.33947019e-10 2.50206828e-11 -2.52239216e-10] [ 8.67285696e-10 1.22237917e-09 -9.38441481e-10] [-8.67285696e-10 -1.22237917e-09 9.38441481e-10] [-2.11312878e-09 -1.64118310e-10 -6.84302614e-10] [ 2.11312878e-09 1.64118310e-10 6.84302614e-10] [ 6.35615642e-10 -4.43176421e-10 1.68942309e-10] [-6.35615642e-10 4.43176421e-10 -1.68942309e-10] [ 1.13177206e-09 1.28737527e-09 6.33105157e-10] [-1.13177206e-09 -1.28737527e-09 -6.33105157e-10] [ 1.14869638e-09 -1.86319819e-10 -2.60542416e-10] [-1.14869638e-09 1.86319819e-10 2.60542416e-10] [-3.16907270e-10 -2.20742244e-09 1.78015908e-09] [ 3.16907270e-10 2.20742244e-09 -1.78015908e-09] [ 1.15261333e-09 -1.03549226e-09 -3.16481101e-10] [-1.15261333e-09 1.03549226e-09 3.16481101e-10] [-1.11422260e-09 2.11588658e-09 6.98183528e-11] [ 1.11422260e-09 -2.11588658e-09 -6.98183528e-11] [-9.30377921e-10 -1.59748700e-09 -2.57634303e-10] [ 9.30377921e-10 1.59748700e-09 2.57634303e-10] [ 4.69128704e-10 -1.35269817e-09 -1.84050968e-10] [-4.69128704e-10 1.35269817e-09 1.84050968e-10]] stress = [-5.53009241e-11 -2.46373641e-11 -1.02684073e-11 -4.33679945e-12 -9.14202374e-12 -9.45488465e-12] energy per atom = -4.172802143175477 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0