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 13:21:29 -174.388813 2.1914 BFGS: 1 13:21:29 -174.993669 1.3225 BFGS: 2 13:21:29 -175.570182 1.1747 BFGS: 3 13:21:29 -175.862089 0.9718 BFGS: 4 13:21:29 -176.025470 0.9555 BFGS: 5 13:21:30 -176.183736 0.6011 BFGS: 6 13:21:30 -176.303475 0.6730 BFGS: 7 13:21:30 -176.373837 0.4796 BFGS: 8 13:21:30 -176.417529 0.4129 BFGS: 9 13:21:30 -176.458210 0.2930 BFGS: 10 13:21:30 -176.487129 0.2499 BFGS: 11 13:21:30 -176.508536 0.2540 BFGS: 12 13:21:30 -176.524916 0.2248 BFGS: 13 13:21:30 -176.540851 0.2049 BFGS: 14 13:21:30 -176.552137 0.1988 BFGS: 15 13:21:30 -176.565965 0.1987 BFGS: 16 13:21:30 -176.578619 0.2213 BFGS: 17 13:21:30 -176.595715 0.1824 BFGS: 18 13:21:30 -176.611842 0.2179 BFGS: 19 13:21:30 -176.624650 0.1623 BFGS: 20 13:21:31 -176.641132 0.2123 BFGS: 21 13:21:31 -176.652651 0.2384 BFGS: 22 13:21:31 -176.664632 0.2027 BFGS: 23 13:21:31 -176.677777 0.2142 BFGS: 24 13:21:31 -176.687371 0.1694 BFGS: 25 13:21:31 -176.699154 0.1866 BFGS: 26 13:21:31 -176.711556 0.1964 BFGS: 27 13:21:31 -176.725350 0.1952 BFGS: 28 13:21:32 -176.738992 0.1695 BFGS: 29 13:21:32 -176.750404 0.1694 BFGS: 30 13:21:32 -176.760131 0.1519 BFGS: 31 13:21:33 -176.769424 0.1759 BFGS: 32 13:21:33 -176.784991 0.1929 BFGS: 33 13:21:33 -176.795744 0.2136 BFGS: 34 13:21:33 -176.805692 0.2280 BFGS: 35 13:21:33 -176.818580 0.2192 BFGS: 36 13:21:34 -176.829271 0.1597 BFGS: 37 13:21:34 -176.839269 0.1772 BFGS: 38 13:21:34 -176.849211 0.1755 BFGS: 39 13:21:35 -176.859183 0.1659 BFGS: 40 13:21:35 -176.868228 0.1367 BFGS: 41 13:21:36 -176.874792 0.1333 BFGS: 42 13:21:36 -176.883373 0.1464 BFGS: 43 13:21:36 -176.889444 0.1483 BFGS: 44 13:21:36 -176.896061 0.1648 BFGS: 45 13:21:37 -176.901539 0.1426 BFGS: 46 13:21:37 -176.906569 0.1378 BFGS: 47 13:21:37 -176.911466 0.1082 BFGS: 48 13:21:38 -176.916475 0.1050 BFGS: 49 13:21:38 -176.921763 0.1317 BFGS: 50 13:21:38 -176.926837 0.1174 BFGS: 51 13:21:38 -176.932877 0.1309 BFGS: 52 13:21:39 -176.938096 0.1135 BFGS: 53 13:21:39 -176.942941 0.1353 BFGS: 54 13:21:39 -176.947641 0.1251 BFGS: 55 13:21:40 -176.954425 0.1781 BFGS: 56 13:21:40 -176.960247 0.2201 BFGS: 57 13:21:41 -176.967520 0.2151 BFGS: 58 13:21:41 -176.975375 0.1773 BFGS: 59 13:21:41 -176.982842 0.1100 BFGS: 60 13:21:42 -176.988389 0.1071 BFGS: 61 13:21:42 -176.993883 0.1029 BFGS: 62 13:21:42 -176.998193 0.1143 BFGS: 63 13:21:43 -177.003798 0.1323 BFGS: 64 13:21:43 -177.007535 0.1542 BFGS: 65 13:21:43 -177.011083 0.1466 BFGS: 66 13:21:44 -177.014341 0.1227 BFGS: 67 13:21:44 -177.017621 0.0985 BFGS: 68 13:21:45 -177.021544 0.0863 BFGS: 69 13:21:45 -177.024703 0.0735 BFGS: 70 13:21:45 -177.027578 0.0797 BFGS: 71 13:21:46 -177.030036 0.0826 BFGS: 72 13:21:46 -177.031816 0.0799 BFGS: 73 13:21:47 -177.033295 0.0685 BFGS: 74 13:21:47 -177.034815 0.0906 BFGS: 75 13:21:48 -177.036773 0.0915 BFGS: 76 13:21:48 -177.038703 0.0832 BFGS: 77 13:21:48 -177.040780 0.0608 BFGS: 78 13:21:49 -177.042379 0.0575 BFGS: 79 13:21:49 -177.044164 0.0606 BFGS: 80 13:21:50 -177.045752 0.0707 BFGS: 81 13:21:50 -177.047347 0.0578 BFGS: 82 13:21:50 -177.048720 0.0815 BFGS: 83 13:21:51 -177.049747 0.0838 BFGS: 84 13:21:51 -177.051587 0.0679 BFGS: 85 13:21:51 -177.053549 0.0630 BFGS: 86 13:21:52 -177.055453 0.0641 BFGS: 87 13:21:52 -177.056832 0.0555 BFGS: 88 13:21:52 -177.058082 0.0494 BFGS: 89 13:21:53 -177.059011 0.0493 BFGS: 90 13:21:53 -177.059705 0.0371 BFGS: 91 13:21:54 -177.060300 0.0482 BFGS: 92 13:21:54 -177.061059 0.0535 BFGS: 93 13:21:55 -177.062136 0.0690 BFGS: 94 13:21:55 -177.062992 0.0716 BFGS: 95 13:21:56 -177.063875 0.0431 BFGS: 96 13:21:56 -177.065168 0.0455 BFGS: 97 13:21:56 -177.065735 0.0447 BFGS: 98 13:21:57 -177.066944 0.0559 BFGS: 99 13:21:57 -177.067671 0.0412 BFGS: 100 13:21:58 -177.068186 0.0289 BFGS: 101 13:21:58 -177.068568 0.0313 BFGS: 102 13:21:59 -177.068910 0.0330 BFGS: 103 13:21:59 -177.069426 0.0323 BFGS: 104 13:21:59 -177.069830 0.0310 BFGS: 105 13:21:59 -177.070293 0.0249 BFGS: 106 13:22:00 -177.070612 0.0302 BFGS: 107 13:22:00 -177.070879 0.0325 BFGS: 108 13:22:01 -177.071149 0.0285 BFGS: 109 13:22:01 -177.071530 0.0339 BFGS: 110 13:22:02 -177.072043 0.0473 BFGS: 111 13:22:02 -177.072622 0.0380 BFGS: 112 13:22:03 -177.073058 0.0286 BFGS: 113 13:22:03 -177.073496 0.0273 BFGS: 114 13:22:04 -177.073873 0.0348 BFGS: 115 13:22:04 -177.074310 0.0400 BFGS: 116 13:22:05 -177.074754 0.0347 BFGS: 117 13:22:05 -177.075202 0.0262 BFGS: 118 13:22:06 -177.075598 0.0305 BFGS: 119 13:22:07 -177.075921 0.0282 BFGS: 120 13:22:07 -177.076192 0.0223 BFGS: 121 13:22:07 -177.076467 0.0212 BFGS: 122 13:22:08 -177.076776 0.0200 BFGS: 123 13:22:09 -177.077044 0.0242 BFGS: 124 13:22:09 -177.077223 0.0250 BFGS: 125 13:22:10 -177.077373 0.0234 BFGS: 126 13:22:10 -177.077572 0.0225 BFGS: 127 13:22:11 -177.077856 0.0243 BFGS: 128 13:22:12 -177.078173 0.0227 BFGS: 129 13:22:12 -177.078436 0.0259 BFGS: 130 13:22:13 -177.078658 0.0231 BFGS: 131 13:22:13 -177.078933 0.0288 BFGS: 132 13:22:14 -177.079229 0.0374 BFGS: 133 13:22:14 -177.079544 0.0302 BFGS: 134 13:22:15 -177.079741 0.0247 BFGS: 135 13:22:15 -177.079893 0.0261 BFGS: 136 13:22:16 -177.080211 0.0306 BFGS: 137 13:22:16 -177.080396 0.0821 BFGS: 138 13:22:17 -177.080836 0.0614 BFGS: 139 13:22:17 -177.081979 0.0297 BFGS: 140 13:22:18 -177.082764 0.0449 BFGS: 141 13:22:19 -177.084906 0.0833 BFGS: 142 13:22:19 -177.085846 0.1298 BFGS: 143 13:22:20 -177.087642 0.1168 BFGS: 144 13:22:20 -177.090462 0.1177 BFGS: 145 13:22:21 -177.091995 0.1160 BFGS: 146 13:22:21 -177.094032 0.1555 BFGS: 147 13:22:22 -177.095819 0.1429 BFGS: 148 13:22:22 -177.093294 0.2116 BFGS: 149 13:22:23 -177.099488 0.1186 BFGS: 150 13:22:23 -177.101276 0.1259 BFGS: 151 13:22:24 -177.103048 0.1033 BFGS: 152 13:22:24 -177.104769 0.0737 BFGS: 153 13:22:25 -177.105369 0.0781 BFGS: 154 13:22:25 -177.105873 0.0833 BFGS: 155 13:22:26 -177.106325 0.0818 BFGS: 156 13:22:26 -177.106953 0.0931 BFGS: 157 13:22:27 -177.107773 0.0931 BFGS: 158 13:22:28 -177.108936 0.0679 BFGS: 159 13:22:28 -177.110088 0.0562 BFGS: 160 13:22:29 -177.107194 0.0807 BFGS: 161 13:22:29 -177.111223 0.0375 BFGS: 162 13:22:30 -177.111494 0.0335 BFGS: 163 13:22:30 -177.112608 0.0369 BFGS: 164 13:22:30 -177.112931 0.0349 BFGS: 165 13:22:31 -177.113516 0.0294 BFGS: 166 13:22:31 -177.113830 0.0254 BFGS: 167 13:22:32 -177.114050 0.0180 BFGS: 168 13:22:32 -177.114149 0.0161 BFGS: 169 13:22:33 -177.114243 0.0154 BFGS: 170 13:22:33 -177.114373 0.0214 BFGS: 171 13:22:34 -177.114563 0.0264 BFGS: 172 13:22:34 -177.114745 0.0203 BFGS: 173 13:22:34 -177.114847 0.0139 BFGS: 174 13:22:35 -177.114881 0.0119 BFGS: 175 13:22:35 -177.114890 0.0101 BFGS: 176 13:22:36 -177.114890 0.0094 BFGS: 177 13:22:36 -177.114892 0.0117 BFGS: 178 13:22:37 -177.114907 0.0126 BFGS: 179 13:22:37 -177.114948 0.0130 BFGS: 180 13:22:38 -177.115032 0.0179 BFGS: 181 13:22:38 -177.115162 0.0180 BFGS: 182 13:22:39 -177.115296 0.0161 BFGS: 183 13:22:39 -177.115372 0.0190 BFGS: 184 13:22:40 -177.115391 0.0171 BFGS: 185 13:22:40 -177.115387 0.0130 BFGS: 186 13:22:41 -177.115375 0.0078 BFGS: 187 13:22:41 -177.115365 0.0096 BFGS: 188 13:22:42 -177.115368 0.0138 BFGS: 189 13:22:42 -177.115399 0.0179 BFGS: 190 13:22:43 -177.115471 0.0191 BFGS: 191 13:22:43 -177.115572 0.0152 BFGS: 192 13:22:44 -177.115654 0.0148 BFGS: 193 13:22:44 -177.115700 0.0149 BFGS: 194 13:22:45 -177.115742 0.0145 BFGS: 195 13:22:45 -177.115806 0.0183 BFGS: 196 13:22:46 -177.115903 0.0221 BFGS: 197 13:22:46 -177.116017 0.0217 BFGS: 198 13:22:47 -177.116088 0.0140 BFGS: 199 13:22:47 -177.116103 0.0095 BFGS: 200 13:22:48 -177.116108 0.0090 BFGS: 201 13:22:48 -177.116121 0.0086 BFGS: 202 13:22:49 -177.116159 0.0151 BFGS: 203 13:22:50 -177.116242 0.0238 BFGS: 204 13:22:50 -177.116379 0.0282 BFGS: 205 13:22:51 -177.116513 0.0210 BFGS: 206 13:22:51 -177.116586 0.0089 BFGS: 207 13:22:52 -177.116619 0.0078 BFGS: 208 13:22:52 -177.116650 0.0094 BFGS: 209 13:22:53 -177.116715 0.0160 BFGS: 210 13:22:53 -177.116831 0.0265 BFGS: 211 13:22:53 -177.117000 0.0345 BFGS: 212 13:22:54 -177.117142 0.0314 BFGS: 213 13:22:54 -177.117206 0.0202 BFGS: 214 13:22:55 -177.117239 0.0169 BFGS: 215 13:22:55 -177.117279 0.0184 BFGS: 216 13:22:56 -177.117373 0.0217 BFGS: 217 13:22:57 -177.117564 0.0262 BFGS: 218 13:22:57 -177.117875 0.0318 BFGS: 219 13:22:57 -177.118149 0.0332 BFGS: 220 13:22:58 -177.118313 0.0312 BFGS: 221 13:22:58 -177.118358 0.0326 BFGS: 222 13:22:59 -177.118399 0.0338 BFGS: 223 13:22:59 -177.118494 0.0356 BFGS: 224 13:23:00 -177.118684 0.0530 BFGS: 225 13:23:00 -177.118942 0.0554 BFGS: 226 13:23:01 -177.119344 0.0503 BFGS: 227 13:23:01 -177.119636 0.0438 BFGS: 228 13:23:02 -177.119813 0.0379 BFGS: 229 13:23:02 -177.119855 0.0381 BFGS: 230 13:23:03 -177.119886 0.0392 BFGS: 231 13:23:03 -177.119959 0.0412 BFGS: 232 13:23:04 -177.120056 0.0441 BFGS: 233 13:23:04 -177.120220 0.0458 BFGS: 234 13:23:04 -177.120446 0.0494 BFGS: 235 13:23:05 -177.120628 0.0483 BFGS: 236 13:23:05 -177.120763 0.0511 BFGS: 237 13:23:05 -177.120785 0.0497 BFGS: 238 13:23:06 -177.120637 0.0595 BFGS: 239 13:23:06 -177.120864 0.0477 BFGS: 240 13:23:07 -177.120901 0.0516 BFGS: 241 13:23:07 -177.121011 0.0537 BFGS: 242 13:23:08 -177.121155 0.0602 BFGS: 243 13:23:08 -177.121283 0.0614 BFGS: 244 13:23:08 -177.121505 0.0614 BFGS: 245 13:23:09 -177.121740 0.0586 BFGS: 246 13:23:09 -177.121980 0.0534 BFGS: 247 13:23:10 -177.122144 0.0478 BFGS: 248 13:23:10 -177.122261 0.0441 BFGS: 249 13:23:11 -177.122339 0.0466 BFGS: 250 13:23:11 -177.122414 0.0500 BFGS: 251 13:23:12 -177.122459 0.0519 BFGS: 252 13:23:12 -177.122450 0.0516 BFGS: 253 13:23:12 -177.122572 0.0598 BFGS: 254 13:23:13 -177.122602 0.0549 BFGS: 255 13:23:13 -177.122717 0.0555 BFGS: 256 13:23:14 -177.123261 0.0956 BFGS: 257 13:23:14 -177.123224 0.0700 BFGS: 258 13:23:14 -177.123882 0.0633 BFGS: 259 13:23:15 -177.124133 0.0579 BFGS: 260 13:23:15 -177.124302 0.0556 BFGS: 261 13:23:15 -177.124362 0.0551 BFGS: 262 13:23:16 -177.124483 0.0557 BFGS: 263 13:23:16 -177.124597 0.0543 BFGS: 264 13:23:17 -177.124829 0.0544 BFGS: 265 13:23:17 -177.125054 0.0522 BFGS: 266 13:23:18 -177.125263 0.0534 BFGS: 267 13:23:18 -177.125339 0.0534 BFGS: 268 13:23:19 -177.125325 0.0601 BFGS: 269 13:23:19 -177.125429 0.0569 BFGS: 270 13:23:19 -177.125558 0.0563 BFGS: 271 13:23:20 -177.125699 0.0605 BFGS: 272 13:23:20 -177.126412 0.0745 BFGS: 273 13:23:21 -177.126932 0.0678 BFGS: 274 13:23:21 -177.127415 0.0499 BFGS: 275 13:23:21 -177.127900 0.0392 BFGS: 276 13:23:22 -177.127992 0.0377 BFGS: 277 13:23:22 -177.128058 0.0389 BFGS: 278 13:23:22 -177.128115 0.0412 BFGS: 279 13:23:23 -177.128169 0.0422 BFGS: 280 13:23:23 -177.128519 0.0453 BFGS: 281 13:23:24 -177.128555 0.0423 BFGS: 282 13:23:24 -177.128608 0.0388 BFGS: 283 13:23:25 -177.128602 0.0385 BFGS: 284 13:23:25 -177.128597 0.0384 BFGS: 285 13:23:26 -177.128619 0.0403 BFGS: 286 13:23:26 -177.128650 0.0448 BFGS: 287 13:23:27 -177.128740 0.0494 BFGS: 288 13:23:27 -177.128938 0.0513 BFGS: 289 13:23:28 -177.129243 0.0486 BFGS: 290 13:23:28 -177.129455 0.0389 BFGS: 291 13:23:28 -177.129537 0.0343 BFGS: 292 13:23:29 -177.129576 0.0343 BFGS: 293 13:23:29 -177.129626 0.0358 BFGS: 294 13:23:30 -177.129732 0.0380 BFGS: 295 13:23:30 -177.130030 0.0405 BFGS: 296 13:23:31 -177.130293 0.0408 BFGS: 297 13:23:31 -177.130435 0.0307 BFGS: 298 13:23:32 -177.130471 0.0262 BFGS: 299 13:23:32 -177.130500 0.0250 BFGS: 300 13:23:32 -177.130561 0.0290 BFGS: 301 13:23:33 -177.130677 0.0347 BFGS: 302 13:23:33 -177.130856 0.0392 BFGS: 303 13:23:34 -177.131035 0.0364 BFGS: 304 13:23:34 -177.131116 0.0357 BFGS: 305 13:23:34 -177.131130 0.0316 BFGS: 306 13:23:35 -177.131114 0.0294 BFGS: 307 13:23:35 -177.131114 0.0308 BFGS: 308 13:23:36 -177.131130 0.0304 BFGS: 309 13:23:36 -177.131168 0.0292 BFGS: 310 13:23:37 -177.131221 0.0265 BFGS: 311 13:23:37 -177.131261 0.0257 BFGS: 312 13:23:38 -177.131280 0.0256 BFGS: 313 13:23:38 -177.131289 0.0265 BFGS: 314 13:23:39 -177.131296 0.0276 BFGS: 315 13:23:39 -177.131304 0.0296 BFGS: 316 13:23:39 -177.131313 0.0309 BFGS: 317 13:23:40 -177.131324 0.0306 BFGS: 318 13:23:41 -177.131335 0.0278 BFGS: 319 13:23:41 -177.130935 0.0313 BFGS: 320 13:23:42 -177.131334 0.0246 BFGS: 321 13:23:42 -177.131357 0.0255 BFGS: 322 13:23:43 -177.131368 0.0255 BFGS: 323 13:23:43 -177.131379 0.0250 BFGS: 324 13:23:44 -177.131388 0.0245 BFGS: 325 13:23:44 -177.131300 0.0241 BFGS: 326 13:23:45 -177.131365 0.0240 BFGS: 327 13:23:45 -177.131403 0.0244 BFGS: 328 13:23:46 -177.131406 0.0242 BFGS: 329 13:23:46 -177.131419 0.0242 BFGS: 330 13:23:47 -177.131430 0.0239 BFGS: 331 13:23:47 -177.131461 0.0243 BFGS: 332 13:23:48 -177.131453 0.0243 BFGS: 333 13:23:48 -177.131487 0.0245 BFGS: 334 13:23:49 -177.131495 0.0246 BFGS: 335 13:23:49 -177.131420 0.0264 BFGS: 336 13:23:50 -177.131481 0.0251 BFGS: 337 13:23:50 -177.131478 0.0245 BFGS: 338 13:23:51 -177.131513 0.0250 BFGS: 339 13:23:51 -177.131428 0.0271 BFGS: 340 13:23:52 -177.131513 0.0254 BFGS: 341 13:23:52 -177.131497 0.0246 BFGS: 342 13:23:52 -177.131533 0.0252 BFGS: 343 13:23:53 -177.131444 0.0275 BFGS: 344 13:23:53 -177.131535 0.0256 BFGS: 345 13:23:54 -177.131523 0.0248 BFGS: 346 13:23:54 -177.131572 0.0254 BFGS: 347 13:23:55 -177.131474 0.0282 BFGS: 348 13:23:55 -177.131566 0.0257 BFGS: 349 13:23:56 -177.131576 0.0251 BFGS: 350 13:23:56 -177.131619 0.0255 BFGS: 351 13:23:56 -177.131514 0.0296 BFGS: 352 13:23:56 -177.131621 0.0260 BFGS: 353 13:23:56 -177.131669 0.0253 BFGS: 354 13:23:57 -177.131730 0.0258 BFGS: 355 13:23:57 -177.131655 0.0358 BFGS: 356 13:23:57 -177.131862 0.0306 BFGS: 357 13:23:57 -177.132142 0.0262 BFGS: 358 13:23:57 -177.132361 0.0267 BFGS: 359 13:23:58 -177.132621 0.0275 BFGS: 360 13:23:59 -177.132786 0.0283 BFGS: 361 13:23:59 -177.132846 0.0293 BFGS: 362 13:24:00 -177.132853 0.0279 BFGS: 363 13:24:00 -177.132858 0.0286 BFGS: 364 13:24:01 -177.132855 0.0281 BFGS: 365 13:24:02 -177.132858 0.0279 BFGS: 366 13:24:02 -177.132864 0.0287 BFGS: 367 13:24:03 -177.132866 0.0284 BFGS: 368 13:24:03 -177.132846 0.0290 BFGS: 369 13:24:04 -177.132865 0.0284 BFGS: 370 13:24:04 -177.132865 0.0281 BFGS: 371 13:24:04 -177.132868 0.0284 BFGS: 372 13:24:05 -177.132847 0.0281 BFGS: 373 13:24:05 -177.132870 0.0286 BFGS: 374 13:24:06 -177.132867 0.0285 BFGS: 375 13:24:06 -177.132870 0.0284 BFGS: 376 13:24:07 -177.132867 0.0278 BFGS: 377 13:24:07 -177.132871 0.0286 BFGS: 378 13:24:07 -177.132854 0.0278 BFGS: 379 13:24:08 -177.132873 0.0286 BFGS: 380 13:24:08 -177.132871 0.0286 BFGS: 381 13:24:08 -177.132874 0.0285 BFGS: 382 13:24:09 -177.132875 0.0284 BFGS: 383 13:24:09 -177.132897 0.0281 BFGS: 384 13:24:09 -177.133166 0.0296 BFGS: 385 13:24:10 -177.133447 0.0288 BFGS: 386 13:24:10 -177.133719 0.0281 BFGS: 387 13:24:11 -177.133980 0.0271 BFGS: 388 13:24:12 -177.134227 0.0260 BFGS: 389 13:24:12 -177.134458 0.0247 BFGS: 390 13:24:13 -177.134672 0.0233 BFGS: 391 13:24:13 -177.134869 0.0219 BFGS: 392 13:24:14 -177.135048 0.0204 BFGS: 393 13:24:14 -177.135209 0.0189 BFGS: 394 13:24:15 -177.135352 0.0173 BFGS: 395 13:24:15 -177.135478 0.0175 BFGS: 396 13:24:16 -177.135586 0.0189 BFGS: 397 13:24:16 -177.135677 0.0202 BFGS: 398 13:24:17 -177.135752 0.0215 BFGS: 399 13:24:17 -177.135810 0.0228 BFGS: 400 13:24:18 -177.135853 0.0241 BFGS: 401 13:24:18 -177.135877 0.0254 BFGS: 402 13:24:19 -177.135894 0.0261 BFGS: 403 13:24:19 -177.135913 0.0266 BFGS: 404 13:24:20 -177.135959 0.0290 BFGS: 405 13:24:20 -177.136030 0.0280 BFGS: 406 13:24:21 -177.136136 0.0364 BFGS: 407 13:24:21 -177.136169 0.0269 BFGS: 408 13:24:22 -177.136197 0.0233 BFGS: 409 13:24:22 -177.136211 0.0214 BFGS: 410 13:24:23 -177.136229 0.0205 BFGS: 411 13:24:23 -177.136256 0.0193 BFGS: 412 13:24:24 -177.136302 0.0188 BFGS: 413 13:24:25 -177.136357 0.0183 BFGS: 414 13:24:25 -177.136426 0.0180 BFGS: 415 13:24:26 -177.136510 0.0175 BFGS: 416 13:24:26 -177.136610 0.0132 BFGS: 417 13:24:26 -177.136713 0.0448 BFGS: 418 13:24:27 -177.136763 0.0456 BFGS: 419 13:24:27 -177.136855 0.0431 BFGS: 420 13:24:28 -177.136977 0.0415 BFGS: 421 13:24:28 -177.137018 0.0397 BFGS: 422 13:24:29 -177.137032 0.0396 BFGS: 423 13:24:29 -177.137042 0.0399 BFGS: 424 13:24:29 -177.137055 0.0395 BFGS: 425 13:24:30 -177.137065 0.0399 BFGS: 426 13:24:30 -177.137075 0.0395 BFGS: 427 13:24:31 -177.137080 0.0398 BFGS: 428 13:24:32 -177.137082 0.0399 BFGS: 429 13:24:32 -177.137082 0.0403 BFGS: 430 13:24:32 -177.137081 0.0404 BFGS: 431 13:24:33 -177.137080 0.0406 BFGS: 432 13:24:34 -177.137079 0.0406 BFGS: 433 13:24:34 -177.137079 0.0407 BFGS: 434 13:24:35 -177.137078 0.0407 BFGS: 435 13:24:35 -177.137078 0.0407 BFGS: 436 13:24:36 -177.137078 0.0407 BFGS: 437 13:24:36 -177.137078 0.0407 BFGS: 438 13:24:37 -177.137079 0.0406 BFGS: 439 13:24:37 -177.137083 0.0404 BFGS: 440 13:24:38 -177.137092 0.0398 BFGS: 441 13:24:38 -177.137116 0.0383 BFGS: 442 13:24:39 -177.137171 0.0343 BFGS: 443 13:24:39 -177.137247 0.0289 BFGS: 444 13:24:40 -177.137355 0.0211 BFGS: 445 13:24:40 -177.137473 0.0120 BFGS: 446 13:24:41 -177.137565 0.0078 BFGS: 447 13:24:41 -177.137601 0.0019 BFGS: 448 13:24:41 -177.137603 0.0011 BFGS: 449 13:24:42 -177.137596 0.0007 BFGS: 450 13:24:42 -177.137596 0.0003 BFGS: 451 13:24:43 -177.137596 0.0001 BFGS: 452 13:24:43 -177.137596 0.0000 BFGS: 453 13:24:44 -177.137596 0.0000 BFGS: 454 13:24:44 -177.137596 0.0000 BFGS: 455 13:24:45 -177.137596 0.0000 BFGS: 456 13:24:45 -177.137596 0.0000 BFGS: 457 13:24:46 -177.137596 0.0000 BFGS: 458 13:24:46 -177.137596 0.0000 BFGS: 459 13:24:46 -177.137596 0.0000 BFGS: 460 13:24:47 -177.137596 0.0000 Minimization converged after 460 steps. Maximum force component: 7.654247730879808e-09 eV/Angstrom Maximum stress component: 5.67057296401119e-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 1.30506886e-01] [4.51437826e-01 9.59087058e-01 8.69493114e-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 9.53556564e-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 4.23130536e-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 6.79990107e-02] [8.47282457e-01 7.39254262e-01 6.05323213e-01] [1.52717543e-01 2.60745738e-01 3.94676787e-01] [6.11823669e-01 3.45075917e-01 3.17338747e-01] [3.88176331e-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 9.56027777e-03 1.33673552e-01] [8.71024664e-01 2.21681626e-01 9.99765093e-01] [1.28975336e-01 7.78318374e-01 2.34906526e-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 7.29322755e-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([[8.384125003712022, -0.03626851704804814, -0.6843097774793574], [0.653016726396453, 6.743438232801841, 0.06604392780125076], [-2.94526031091354, 2.4314768458607787, 7.434103660155244]]) forces = [[ 4.20332483e-10 8.04463744e-10 7.91534228e-10] [-4.20332483e-10 -8.04463744e-10 -7.91534228e-10] [-2.87739958e-10 1.72730013e-09 -1.11070491e-09] [ 2.87739958e-10 -1.72730013e-09 1.11070491e-09] [ 1.94727276e-09 2.13284438e-10 -3.10119773e-09] [-1.94727276e-09 -2.13284438e-10 3.10119773e-09] [-1.88657327e-10 7.26321512e-10 1.54924669e-10] [ 1.88657327e-10 -7.26321512e-10 -1.54924669e-10] [ 3.15174998e-10 5.20338236e-10 -3.39504680e-10] [-3.15174998e-10 -5.20338236e-10 3.39504680e-10] [-6.69960650e-10 -4.43518868e-10 -6.32352096e-10] [ 6.69960650e-10 4.43518868e-10 6.32352096e-10] [ 9.64251789e-12 7.75819068e-10 2.32771141e-09] [-9.64251789e-12 -7.75819068e-10 -2.32771141e-09] [ 1.64431720e-09 7.01832568e-10 2.31559679e-10] [-1.64431720e-09 -7.01832568e-10 -2.31559679e-10] [-5.70292484e-10 1.07883122e-10 -7.41446015e-10] [ 5.70292484e-10 -1.07883122e-10 7.41446015e-10] [-8.42923063e-10 1.96392940e-10 3.49316249e-10] [ 8.42923063e-10 -1.96392940e-10 -3.49316249e-10] [ 1.05094718e-09 3.69709278e-10 1.98325247e-09] [-1.05094718e-09 -3.69709278e-10 -1.98325247e-09] [-4.02447532e-09 -3.99444007e-10 -5.25566857e-10] [ 4.02447532e-09 3.99444007e-10 5.25566857e-10] [ 1.34386285e-09 2.81594736e-09 -1.34715478e-10] [-1.34386285e-09 -2.81594736e-09 1.34715478e-10] [ 3.29395223e-09 -1.46458392e-09 2.01665650e-09] [-3.29395223e-09 1.46458392e-09 -2.01665650e-09] [-9.87165878e-10 -1.32629177e-09 2.12677094e-10] [ 9.87165878e-10 1.32629177e-09 -2.12677094e-10] [-1.16484197e-10 -5.92482269e-10 -2.13079534e-10] [ 1.16484197e-10 5.92482269e-10 2.13079534e-10] [-1.49431602e-09 -1.19416740e-09 7.65424773e-09] [ 1.49431602e-09 1.19416740e-09 -7.65424773e-09] [-2.10974547e-10 -1.99537432e-09 -9.13119639e-10] [ 2.10974547e-10 1.99537432e-09 9.13119639e-10] [ 1.89235438e-09 -1.41366965e-09 -3.27384228e-11] [-1.89235438e-09 1.41366965e-09 3.27384228e-11] [-7.84652817e-10 -8.62568500e-10 2.21455619e-09] [ 7.84652817e-10 8.62568500e-10 -2.21455619e-09] [-3.73406395e-10 -1.23578222e-10 -7.28581685e-10] [ 3.73406395e-10 1.23578222e-10 7.28581685e-10]] stress = [ 5.24684044e-11 -8.01216827e-12 5.67057296e-11 2.52178034e-11 -3.20155760e-11 -3.24283070e-12] energy per atom = -4.17280214317522 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0