element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP96_127_fg2jk2l_jkl Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'z6', 'x7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.7984', '0.63026003', '0.16806198', '0.90795021', '0.32807867', '0.041251275', '0.05065978', '0.10763239', '0.13391908', '0.048411919', '0.81710761', '0.35129893', '0.92795455', '0.15654161', '0.34076129', '0.038025294', '0.22993528', '0.18973006', '0.068698922', '0.36363369', '0.2924101', '0.081429204', '0.35773201'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.5 0.16806198] [0.90795021 0.40795021 0. ] [0.32807867 0.04125127 0.5 ] [0.05065978 0.10763239 0.5 ] [0.81710761 0.31710761 0.35129893] [0.34076129 0.03802529 0.22993528] [0.18973006 0.06869892 0.36363369] [0.13391908 0.04841192 0.5 ] [0.92795455 0.42795455 0.15654161] [0.2924101 0.0814292 0.35773201]] spacegroup = 127 cell = [[15.7984, 0, 0], [0, 15.7984, 0], [0, 0, 9.9571]] ========================================= Step Time Energy fmax BFGS: 0 17:00:26 -464.496250 23.0993 BFGS: 1 17:00:26 -525.552320 21.0760 BFGS: 2 17:00:26 -568.060723 13.6708 BFGS: 3 17:00:26 -592.790135 29.1723 BFGS: 4 17:00:27 -618.527008 14.4732 BFGS: 5 17:00:27 -634.165438 11.8254 BFGS: 6 17:00:28 -647.636816 9.6536 BFGS: 7 17:00:29 -657.390816 6.3917 BFGS: 8 17:00:29 -663.743403 4.6535 BFGS: 9 17:00:30 -669.925171 3.9856 BFGS: 10 17:00:30 -675.286599 4.6061 BFGS: 11 17:00:31 -679.459718 4.9190 BFGS: 12 17:00:31 -682.783529 4.9272 BFGS: 13 17:00:32 -685.558650 4.8210 BFGS: 14 17:00:32 -687.965140 4.7088 BFGS: 15 17:00:32 -690.037279 4.5148 BFGS: 16 17:00:33 -691.737853 4.3009 BFGS: 17 17:00:34 -693.105602 4.1013 BFGS: 18 17:00:35 -694.253334 3.9302 BFGS: 19 17:00:35 -695.267433 3.7820 BFGS: 20 17:00:36 -696.214435 3.6538 BFGS: 21 17:00:36 -697.124173 3.5400 BFGS: 22 17:00:37 -698.024020 3.4377 BFGS: 23 17:00:38 -698.928491 3.3437 BFGS: 24 17:00:39 -699.845603 3.2574 BFGS: 25 17:00:40 -700.831165 3.1737 BFGS: 26 17:00:41 -701.944852 3.1010 BFGS: 27 17:00:42 -703.285034 3.0482 BFGS: 28 17:00:42 -704.958895 3.0224 BFGS: 29 17:00:44 -707.100927 3.0386 BFGS: 30 17:00:45 -709.833441 3.0947 BFGS: 31 17:00:46 -713.193991 3.2190 BFGS: 32 17:00:47 -715.060690 6.3695 BFGS: 33 17:00:48 -719.196672 4.9794 BFGS: 34 17:00:49 -723.071007 5.8468 BFGS: 35 17:00:49 -727.326925 7.3071 BFGS: 36 17:00:50 -732.114925 9.1799 BFGS: 37 17:00:51 -737.658190 11.4533 BFGS: 38 17:00:51 -744.039144 13.6148 BFGS: 39 17:00:52 -750.724801 13.4216 BFGS: 40 17:00:53 -755.907630 4.7295 BFGS: 41 17:00:53 -758.740814 5.5196 BFGS: 42 17:00:53 -761.382763 6.4723 BFGS: 43 17:00:53 -763.996262 7.5780 BFGS: 44 17:00:54 -766.615817 8.8612 BFGS: 45 17:00:56 -769.336387 10.3710 BFGS: 46 17:00:57 -772.235958 12.5018 BFGS: 47 17:00:58 -775.257521 15.4884 BFGS: 48 17:00:59 -777.889404 18.2432 BFGS: 49 17:01:00 -779.586696 18.8119 BFGS: 50 17:01:00 -780.805840 19.0928 BFGS: 51 17:01:01 -781.909133 18.1913 BFGS: 52 17:01:02 -782.964784 19.4045 BFGS: 53 17:01:02 -784.000047 18.9246 BFGS: 54 17:01:02 -785.035138 18.9338 BFGS: 55 17:01:03 -786.074514 19.0308 BFGS: 56 17:01:03 -787.127240 18.9518 BFGS: 57 17:01:03 -788.183247 19.0240 BFGS: 58 17:01:03 -789.243804 19.0477 BFGS: 59 17:01:03 -790.304744 19.0812 BFGS: 60 17:01:04 -791.364828 19.1061 BFGS: 61 17:01:04 -792.423095 19.1299 BFGS: 62 17:01:05 -793.479785 19.1467 BFGS: 63 17:01:06 -794.534108 19.1501 BFGS: 64 17:01:06 -795.586630 19.1429 BFGS: 65 17:01:07 -796.637626 19.1308 BFGS: 66 17:01:08 -797.688223 19.1872 BFGS: 67 17:01:08 -798.738631 19.4336 BFGS: 68 17:01:09 -799.790079 19.6411 BFGS: 69 17:01:09 -800.841603 19.8861 BFGS: 70 17:01:10 -801.894205 20.0825 BFGS: 71 17:01:11 -802.945976 20.3139 BFGS: 72 17:01:12 -803.997567 20.5018 BFGS: 73 17:01:12 -805.046927 20.7127 BFGS: 74 17:01:13 -806.094802 20.8880 BFGS: 75 17:01:14 -807.136859 21.0710 BFGS: 76 17:01:14 -808.173189 21.2228 BFGS: 77 17:01:15 -809.199647 21.3770 BFGS: 78 17:01:16 -810.217104 21.4979 BFGS: 79 17:01:17 -811.220817 21.6209 BFGS: 80 17:01:17 -812.211730 21.7062 BFGS: 81 17:01:18 -813.184395 21.8003 BFGS: 82 17:01:19 -814.140573 21.8538 BFGS: 83 17:01:20 -815.072116 21.9184 BFGS: 84 17:01:21 -815.984796 21.9396 BFGS: 85 17:01:22 -816.868424 21.9860 BFGS: 86 17:01:23 -817.731923 21.9793 BFGS: 87 17:01:23 -818.563804 22.0063 BFGS: 88 17:01:25 -819.376222 21.9826 BFGS: 89 17:01:26 -820.157460 21.9929 BFGS: 90 17:01:26 -820.920633 21.9631 BFGS: 91 17:01:27 -821.656313 21.9563 BFGS: 92 17:01:29 -822.376120 21.9251 BFGS: 93 17:01:29 -823.073556 21.9041 BFGS: 94 17:01:31 -823.757717 21.8732 BFGS: 95 17:01:31 -824.424344 21.8389 BFGS: 96 17:01:32 -825.081917 21.8105 BFGS: 97 17:01:33 -825.725883 21.7589 BFGS: 98 17:01:34 -826.364525 21.7340 BFGS: 99 17:01:34 -826.992409 21.6746 BFGS: 100 17:01:35 -827.618067 21.6477 BFGS: 101 17:01:36 -828.236180 21.5853 BFGS: 102 17:01:36 -828.853200 21.5494 BFGS: 103 17:01:37 -829.465930 21.4890 BFGS: 104 17:01:37 -830.077913 21.4433 BFGS: 105 17:01:37 -830.687924 21.3840 BFGS: 106 17:01:37 -831.297529 21.3312 BFGS: 107 17:01:37 -831.906657 21.2720 BFGS: 108 17:01:37 -832.515696 21.2156 BFGS: 109 17:01:38 -833.124438 21.1555 BFGS: 110 17:01:38 -833.733170 21.0944 BFGS: 111 17:01:38 -834.341860 21.0337 BFGS: 112 17:01:38 -834.950701 20.9712 BFGS: 113 17:01:38 -835.559765 20.9094 BFGS: 114 17:01:39 -836.168546 20.8458 BFGS: 115 17:01:40 -836.777998 20.7836 BFGS: 116 17:01:41 -837.389167 20.7180 BFGS: 117 17:01:42 -838.000414 20.6558 BFGS: 118 17:01:44 -838.611834 20.5929 BFGS: 119 17:01:44 -839.223233 20.5312 BFGS: 120 17:01:45 -839.834600 20.4704 BFGS: 121 17:01:46 -840.445833 20.4102 BFGS: 122 17:01:46 -841.056920 20.3508 BFGS: 123 17:01:47 -841.667950 20.2925 BFGS: 124 17:01:48 -842.279172 20.2360 BFGS: 125 17:01:49 -842.890993 20.1800 BFGS: 126 17:01:50 -843.502392 20.1256 BFGS: 127 17:01:51 -844.114142 20.0721 BFGS: 128 17:01:52 -844.726304 20.0196 BFGS: 129 17:01:52 -845.339514 19.9668 BFGS: 130 17:01:53 -845.953245 19.9131 BFGS: 131 17:01:54 -846.567179 19.8597 BFGS: 132 17:01:55 -847.179529 19.7989 BFGS: 133 17:01:56 -847.789087 19.7390 BFGS: 134 17:01:56 -848.394882 19.6762 BFGS: 135 17:01:57 -848.996748 19.6131 BFGS: 136 17:01:57 -849.594768 19.5503 BFGS: 137 17:01:58 -850.188812 19.4863 BFGS: 138 17:01:58 -850.779541 19.4237 BFGS: 139 17:01:59 -851.367400 19.3616 BFGS: 140 17:02:00 -851.952863 19.3020 BFGS: 141 17:02:01 -852.536195 19.2414 BFGS: 142 17:02:01 -853.117534 19.1828 BFGS: 143 17:02:02 -853.697066 19.1247 BFGS: 144 17:02:03 -854.275779 19.0682 BFGS: 145 17:02:03 -854.852590 19.0116 BFGS: 146 17:02:04 -855.428255 18.9587 BFGS: 147 17:02:06 -856.002663 18.9058 BFGS: 148 17:02:07 -856.576008 18.8548 BFGS: 149 17:02:09 -857.148346 18.8048 BFGS: 150 17:02:10 -857.719806 18.7562 BFGS: 151 17:02:11 -858.290461 18.7089 BFGS: 152 17:02:12 -858.860507 18.6630 BFGS: 153 17:02:15 -859.430103 18.6197 BFGS: 154 17:02:16 -859.999029 18.5766 BFGS: 155 17:02:17 -860.567483 18.5353 BFGS: 156 17:02:19 -861.135497 18.4952 BFGS: 157 17:02:20 -861.703141 18.4566 BFGS: 158 17:02:20 -862.270465 18.4194 BFGS: 159 17:02:21 -862.837524 18.3838 BFGS: 160 17:02:21 -863.404368 18.3496 BFGS: 161 17:02:22 -863.971047 18.3170 BFGS: 162 17:02:23 -864.537606 18.2858 BFGS: 163 17:02:24 -865.104090 18.2562 BFGS: 164 17:02:24 -865.670541 18.2281 BFGS: 165 17:02:25 -866.237001 18.2016 BFGS: 166 17:02:26 -866.803506 18.1765 BFGS: 167 17:02:26 -867.370094 18.1529 BFGS: 168 17:02:27 -867.936800 18.1308 BFGS: 169 17:02:28 -868.503657 18.1102 BFGS: 170 17:02:29 -869.070700 18.0912 BFGS: 171 17:02:30 -869.637959 18.0735 BFGS: 172 17:02:31 -870.205465 18.0574 BFGS: 173 17:02:32 -870.773534 18.0441 BFGS: 174 17:02:33 -871.341462 18.0262 BFGS: 175 17:02:33 -871.909972 18.0159 BFGS: 176 17:02:34 -872.478869 18.0059 BFGS: 177 17:02:34 -873.048259 17.9980 BFGS: 178 17:02:35 -873.618023 17.9910 BFGS: 179 17:02:36 -874.188275 17.9859 BFGS: 180 17:02:37 -874.759122 17.9822 BFGS: 181 17:02:37 -875.330301 17.9812 BFGS: 182 17:02:38 -875.902171 17.9803 BFGS: 183 17:02:39 -876.474707 17.9817 BFGS: 184 17:02:40 -877.047978 17.9843 BFGS: 185 17:02:41 -877.622134 17.9900 BFGS: 186 17:02:42 -878.197106 17.9945 BFGS: 187 17:02:43 -878.773306 18.0014 BFGS: 188 17:02:44 -879.350386 18.0123 BFGS: 189 17:02:44 -879.929115 18.0222 BFGS: 190 17:02:45 -880.509264 18.0349 BFGS: 191 17:02:46 -881.091090 18.0488 BFGS: 192 17:02:47 -881.674753 18.0646 BFGS: 193 17:02:47 -882.260403 18.0818 BFGS: 194 17:02:48 -882.848672 18.0994 BFGS: 195 17:02:49 -883.438369 18.1230 BFGS: 196 17:02:49 -884.031077 18.1464 BFGS: 197 17:02:50 -884.626043 18.1720 BFGS: 198 17:02:51 -885.223920 18.1981 BFGS: 199 17:02:51 -885.824606 18.2315 BFGS: 200 17:02:52 -886.427912 18.2610 BFGS: 201 17:02:52 -887.034078 18.2984 BFGS: 202 17:02:53 -887.642621 18.3344 BFGS: 203 17:02:53 -888.254958 18.3765 BFGS: 204 17:02:54 -888.868342 18.4207 BFGS: 205 17:02:54 -889.485520 18.4711 BFGS: 206 17:02:55 -890.105716 18.5216 BFGS: 207 17:02:56 -890.729282 18.6829 BFGS: 208 17:02:57 -891.356511 18.9017 BFGS: 209 17:02:58 -891.986882 19.1237 BFGS: 210 17:02:58 -892.621839 19.3377 BFGS: 211 17:02:59 -893.259436 19.5504 BFGS: 212 17:02:59 -893.901364 19.7570 BFGS: 213 17:03:00 -894.546804 19.9572 BFGS: 214 17:03:01 -895.195540 20.1611 BFGS: 215 17:03:01 -895.848195 20.3599 BFGS: 216 17:03:02 -896.505030 20.5560 BFGS: 217 17:03:02 -897.164808 20.7559 BFGS: 218 17:03:03 -897.829082 20.9445 BFGS: 219 17:03:03 -898.496779 21.1320 BFGS: 220 17:03:04 -899.168198 21.3131 BFGS: 221 17:03:05 -899.842194 21.5059 BFGS: 222 17:03:06 -900.520377 21.6761 BFGS: 223 17:03:06 -901.201555 21.8463 BFGS: 224 17:03:07 -901.884085 22.0024 BFGS: 225 17:03:08 -902.568972 22.1577 BFGS: 226 17:03:09 -903.256184 22.2996 BFGS: 227 17:03:09 -903.944575 22.4339 BFGS: 228 17:03:10 -904.633991 22.5568 BFGS: 229 17:03:11 -905.323916 22.6741 BFGS: 230 17:03:11 -906.014058 22.7759 BFGS: 231 17:03:12 -906.703935 22.8674 BFGS: 232 17:03:13 -907.393969 22.9542 BFGS: 233 17:03:13 -908.082444 23.0231 BFGS: 234 17:03:14 -908.770147 23.0837 BFGS: 235 17:03:15 -909.457425 23.1333 BFGS: 236 17:03:15 -910.145054 23.1743 BFGS: 237 17:03:16 -910.832582 23.2069 BFGS: 238 17:03:17 -911.520446 23.2294 BFGS: 239 17:03:17 -912.209028 23.2446 BFGS: 240 17:03:18 -912.897649 23.2524 BFGS: 241 17:03:19 -913.588936 23.2528 BFGS: 242 17:03:19 -914.282174 23.2518 BFGS: 243 17:03:20 -914.978594 23.2400 BFGS: 244 17:03:20 -915.678343 23.2216 BFGS: 245 17:03:21 -916.381887 23.1976 BFGS: 246 17:03:22 -917.089879 23.1684 BFGS: 247 17:03:23 -917.803118 23.1341 BFGS: 248 17:03:23 -918.521444 23.0971 BFGS: 249 17:03:24 -919.244741 23.0559 BFGS: 250 17:03:25 -919.974008 23.0115 BFGS: 251 17:03:25 -920.709569 22.9652 BFGS: 252 17:03:26 -921.451805 22.9184 BFGS: 253 17:03:27 -922.201151 22.8670 BFGS: 254 17:03:27 -922.956703 22.8187 BFGS: 255 17:03:27 -923.718758 22.7729 BFGS: 256 17:03:28 -924.487229 22.7253 BFGS: 257 17:03:28 -925.263225 22.6781 BFGS: 258 17:03:29 -926.047114 22.6288 BFGS: 259 17:03:30 -926.838905 22.5825 BFGS: 260 17:03:30 -927.638852 22.5376 BFGS: 261 17:03:31 -928.447143 22.4948 BFGS: 262 17:03:33 -929.262677 22.4656 BFGS: 263 17:03:33 -930.086502 22.4214 BFGS: 264 17:03:34 -930.917182 22.3868 BFGS: 265 17:03:35 -931.757181 22.3511 BFGS: 266 17:03:36 -932.605243 22.3207 BFGS: 267 17:03:37 -933.462932 22.2894 BFGS: 268 17:03:37 -934.326848 22.2658 BFGS: 269 17:03:38 -935.197520 22.2433 BFGS: 270 17:03:38 -936.076411 22.2215 BFGS: 271 17:03:39 -936.961852 22.2033 BFGS: 272 17:03:40 -937.853046 22.1867 BFGS: 273 17:03:41 -938.749184 22.1710 BFGS: 274 17:03:41 -939.649047 22.1575 BFGS: 275 17:03:41 -940.551827 22.1451 BFGS: 276 17:03:42 -941.456408 22.1341 BFGS: 277 17:03:42 -942.362351 22.1239 BFGS: 278 17:03:43 -943.267971 22.1157 BFGS: 279 17:03:44 -944.174435 22.1047 BFGS: 280 17:03:44 -945.078506 22.0957 BFGS: 281 17:03:45 -945.979548 22.0851 BFGS: 282 17:03:46 -946.876855 22.0742 BFGS: 283 17:03:46 -947.770009 22.0617 BFGS: 284 17:03:46 -948.658702 22.0475 BFGS: 285 17:03:47 -949.542870 22.0314 BFGS: 286 17:03:48 -950.422267 22.0109 BFGS: 287 17:03:49 -951.296870 21.9904 BFGS: 288 17:03:49 -952.167255 21.9642 BFGS: 289 17:03:49 -953.033307 21.9349 BFGS: 290 17:03:49 -953.895471 21.9008 BFGS: 291 17:03:50 -954.751702 21.8639 BFGS: 292 17:03:51 -955.605026 21.8215 BFGS: 293 17:03:51 -956.455641 21.7741 BFGS: 294 17:03:52 -957.303795 21.7216 BFGS: 295 17:03:53 -958.149814 21.6637 BFGS: 296 17:03:54 -958.993967 21.6005 BFGS: 297 17:03:54 -959.836618 21.5318 BFGS: 298 17:03:55 -960.677999 21.4571 BFGS: 299 17:03:56 -961.518172 21.3777 BFGS: 300 17:03:56 -962.357558 21.2918 BFGS: 301 17:03:57 -963.196454 21.1997 BFGS: 302 17:03:57 -964.034661 21.1029 BFGS: 303 17:03:58 -964.871871 21.0030 BFGS: 304 17:03:58 -965.708625 20.8951 BFGS: 305 17:03:59 -966.544606 20.7826 BFGS: 306 17:03:59 -967.380286 20.6639 BFGS: 307 17:04:00 -968.214620 20.5416 BFGS: 308 17:04:00 -969.048031 20.4130 BFGS: 309 17:04:01 -969.880382 20.2802 BFGS: 310 17:04:02 -970.711595 20.1406 BFGS: 311 17:04:03 -971.541191 19.9959 BFGS: 312 17:04:03 -972.369145 19.8455 BFGS: 313 17:04:04 -973.195107 19.6903 BFGS: 314 17:04:05 -974.018930 19.5298 BFGS: 315 17:04:06 -974.840295 19.3646 BFGS: 316 17:04:06 -975.659022 19.1944 BFGS: 317 17:04:08 -976.472841 19.0313 BFGS: 318 17:04:09 -977.284867 18.8515 BFGS: 319 17:04:10 -978.093151 18.6696 BFGS: 320 17:04:12 -978.897839 18.4815 BFGS: 321 17:04:12 -979.698417 18.2898 BFGS: 322 17:04:13 -980.494731 18.0937 BFGS: 323 17:04:14 -981.286471 17.8938 BFGS: 324 17:04:14 -982.073948 17.6901 BFGS: 325 17:04:15 -982.850023 17.4845 BFGS: 326 17:04:15 -983.621539 17.2782 BFGS: 327 17:04:16 -984.389480 17.0675 BFGS: 328 17:04:16 -985.147416 16.8565 BFGS: 329 17:04:17 -985.901228 16.6405 BFGS: 330 17:04:17 -986.650010 16.4228 BFGS: 331 17:04:18 -987.393751 16.2013 BFGS: 332 17:04:19 -988.131814 15.9763 BFGS: 333 17:04:19 -988.864512 15.7539 BFGS: 334 17:04:20 -989.585715 15.5262 BFGS: 335 17:04:20 -990.300553 15.3020 BFGS: 336 17:04:20 -991.010890 15.0716 BFGS: 337 17:04:21 -991.715634 14.8403 BFGS: 338 17:04:21 -992.414665 14.6080 BFGS: 339 17:04:22 -993.108951 14.3738 BFGS: 340 17:04:23 -993.785775 14.1433 BFGS: 341 17:04:24 -994.458814 13.9132 BFGS: 342 17:04:24 -995.125780 13.6817 BFGS: 343 17:04:25 -995.786905 13.4546 BFGS: 344 17:04:25 -996.444138 13.2255 BFGS: 345 17:04:26 -997.096935 12.9970 BFGS: 346 17:04:27 -997.745118 12.7684 BFGS: 347 17:04:27 -998.388310 12.5408 BFGS: 348 17:04:28 -999.026334 12.3146 BFGS: 349 17:04:28 -999.657140 12.0923 BFGS: 350 17:04:29 -1000.282637 11.8715 BFGS: 351 17:04:30 -1000.898568 11.6579 BFGS: 352 17:04:31 -1001.508526 11.4456 BFGS: 353 17:04:31 -1002.111507 11.2396 BFGS: 354 17:04:32 -1002.706593 11.0381 BFGS: 355 17:04:33 -1003.292607 10.8438 BFGS: 356 17:04:34 -1003.868181 10.6573 BFGS: 357 17:04:35 -1004.431802 10.4803 BFGS: 358 17:04:36 -1004.982245 10.3143 BFGS: 359 17:04:36 -1005.519411 10.1599 BFGS: 360 17:04:37 -1006.045155 10.0164 BFGS: 361 17:04:37 -1006.570770 9.8748 BFGS: 362 17:04:38 -1007.105186 9.7248 BFGS: 363 17:04:38 -1007.648488 9.5703 BFGS: 364 17:04:39 -1008.203668 9.4069 BFGS: 365 17:04:39 -1008.768958 9.2375 BFGS: 366 17:04:41 -1009.386983 9.0231 BFGS: 367 17:04:42 -1010.195694 8.6724 BFGS: 368 17:04:43 -1010.810592 8.4909 BFGS: 369 17:04:44 -1011.431738 8.3022 BFGS: 370 17:04:44 -1012.057410 8.1274 BFGS: 371 17:04:45 -1012.685618 7.9546 BFGS: 372 17:04:46 -1013.315013 7.7925 BFGS: 373 17:04:46 -1013.944979 7.6374 BFGS: 374 17:04:48 -1014.574956 7.4924 BFGS: 375 17:04:48 -1015.205707 7.3551 BFGS: 376 17:04:49 -1015.835240 7.2299 BFGS: 377 17:04:50 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17:11:10 -1979.296493 17.3757 BFGS: 1031 17:11:11 -1981.283135 16.0097 BFGS: 1032 17:11:11 -1983.344514 14.6816 BFGS: 1033 17:11:11 -1985.618473 14.6806 BFGS: 1034 17:11:11 -1988.193536 14.5556 BFGS: 1035 17:11:11 -1991.571962 13.9058 BFGS: 1036 17:11:11 -1995.299465 12.9660 BFGS: 1037 17:11:11 -1997.479283 12.0062 BFGS: 1038 17:11:11 -1999.550023 11.1006 BFGS: 1039 17:11:11 -2001.275878 10.9353 BFGS: 1040 17:11:11 -2002.905166 11.0037 BFGS: 1041 17:11:12 -2004.354039 10.6623 BFGS: 1042 17:11:12 -2005.688281 10.3991 BFGS: 1043 17:11:13 -2006.892942 10.5797 BFGS: 1044 17:11:13 -2007.989483 10.7480 BFGS: 1045 17:11:14 -2008.979771 10.9143 BFGS: 1046 17:11:14 -2009.875384 11.0785 BFGS: 1047 17:11:15 -2010.681116 11.2482 BFGS: 1048 17:11:15 -2011.405045 11.4287 BFGS: 1049 17:11:15 -2012.054410 11.6159 BFGS: 1050 17:11:16 -2012.637700 11.8249 BFGS: 1051 17:11:17 -2013.167273 12.0549 BFGS: 1052 17:11:17 -2013.617401 12.2962 BFGS: 1053 17:11:18 -2013.994277 12.5280 BFGS: 1054 17:11:18 -2014.336233 12.7536 BFGS: 1055 17:11:19 -2014.673159 12.9912 BFGS: 1056 17:11:20 -2015.022190 13.2423 BFGS: 1057 17:11:20 -2015.414789 13.5253 BFGS: 1058 17:11:21 -2015.830672 13.8280 BFGS: 1059 17:11:22 -2016.293205 14.1869 BFGS: 1060 17:11:23 -2016.676466 14.5054 BFGS: 1061 17:11:24 -2016.960302 14.7599 BFGS: 1062 17:11:24 -2017.183219 14.9241 BFGS: 1063 17:11:25 -2017.375524 15.0190 BFGS: 1064 17:11:26 -2017.541491 15.0286 BFGS: 1065 17:11:27 -2017.698352 14.9642 BFGS: 1066 17:11:28 -2017.861428 14.8235 BFGS: 1067 17:11:28 -2018.040734 14.6156 BFGS: 1068 17:11:29 -2018.251347 14.3250 BFGS: 1069 17:11:29 -2018.504848 13.9482 BFGS: 1070 17:11:30 -2018.817580 13.5099 BFGS: 1071 17:11:31 -2019.193748 13.0050 BFGS: 1072 17:11:31 -2019.612083 12.5649 BFGS: 1073 17:11:32 -2020.033299 12.1372 BFGS: 1074 17:11:33 -2020.407927 11.9926 BFGS: 1075 17:11:33 -2020.732372 11.7705 BFGS: 1076 17:11:34 -2021.024729 11.5308 BFGS: 1077 17:11:35 -2021.264262 11.3580 BFGS: 1078 17:11:35 -2021.452172 11.3097 BFGS: 1079 17:11:36 -2021.596186 11.2065 BFGS: 1080 17:11:37 -2021.725524 11.1059 BFGS: 1081 17:11:37 -2021.853209 10.9466 BFGS: 1082 17:11:38 -2021.989587 10.7472 BFGS: 1083 17:11:38 -2022.149455 10.4577 BFGS: 1084 17:11:38 -2022.347911 10.0763 BFGS: 1085 17:11:39 -2022.603350 9.5631 BFGS: 1086 17:11:39 -2022.932267 8.9088 BFGS: 1087 17:11:41 -2023.351332 8.0902 BFGS: 1088 17:11:41 -2023.859394 7.1281 BFGS: 1089 17:11:42 -2024.448882 6.0457 BFGS: 1090 17:11:42 -2025.092776 6.1949 BFGS: 1091 17:11:43 -2025.755338 6.4842 BFGS: 1092 17:11:44 -2026.404453 6.8771 BFGS: 1093 17:11:45 -2027.012768 7.4291 BFGS: 1094 17:11:45 -2027.571717 8.0676 BFGS: 1095 17:11:46 -2028.078144 8.7519 BFGS: 1096 17:11:47 -2028.533300 9.4655 BFGS: 1097 17:11:47 -2028.941123 10.1919 BFGS: 1098 17:11:48 -2029.313240 10.9187 BFGS: 1099 17:11:48 -2029.643975 11.6354 BFGS: 1100 17:11:49 -2029.950012 12.3441 BFGS: 1101 17:11:49 -2030.233751 13.0310 BFGS: 1102 17:11:50 -2030.501721 13.7007 BFGS: 1103 17:11:51 -2030.756639 14.3451 BFGS: 1104 17:11:51 -2030.999854 14.9731 BFGS: 1105 17:11:52 -2031.234765 15.5811 BFGS: 1106 17:11:52 -2031.464685 16.1767 BFGS: 1107 17:11:53 -2031.697078 16.7626 BFGS: 1108 17:11:54 -2031.939445 17.2985 BFGS: 1109 17:11:55 -2032.208570 17.8646 BFGS: 1110 17:11:55 -2032.501891 18.3883 BFGS: 1111 17:11:56 -2032.815623 18.8520 BFGS: 1112 17:11:57 -2033.153294 19.2326 BFGS: 1113 17:11:57 -2033.516238 19.5874 BFGS: 1114 17:11:59 -2033.905369 19.8719 BFGS: 1115 17:11:59 -2034.321312 20.1523 BFGS: 1116 17:11:59 -2034.763665 20.3436 BFGS: 1117 17:12:00 -2035.233803 20.5187 BFGS: 1118 17:12:01 -2035.732192 20.6510 BFGS: 1119 17:12:02 -2036.256864 20.7568 BFGS: 1120 17:12:02 -2036.807100 20.8140 BFGS: 1121 17:12:03 -2037.383115 20.8509 BFGS: 1122 17:12:03 -2037.981362 20.8461 BFGS: 1123 17:12:04 -2038.603092 20.8165 BFGS: 1124 17:12:05 -2039.247774 20.7544 BFGS: 1125 17:12:05 -2039.916412 20.6837 BFGS: 1126 17:12:06 -2040.603812 20.5759 BFGS: 1127 17:12:07 -2041.310363 20.4572 BFGS: 1128 17:12:08 -2042.032827 20.3127 BFGS: 1129 17:12:09 -2042.773453 20.1537 BFGS: 1130 17:12:09 -2043.529813 19.9728 BFGS: 1131 17:12:10 -2044.301308 19.7836 BFGS: 1132 17:12:11 -2045.087117 19.5766 BFGS: 1133 17:12:12 -2045.885392 19.3606 BFGS: 1134 17:12:13 -2046.695519 19.1293 BFGS: 1135 17:12:14 -2047.516710 18.8924 BFGS: 1136 17:12:15 -2048.347943 18.6434 BFGS: 1137 17:12:15 -2049.188746 18.3887 BFGS: 1138 17:12:16 -2050.037404 18.1257 BFGS: 1139 17:12:17 -2050.893322 17.8559 BFGS: 1140 17:12:18 -2051.754680 17.5774 BFGS: 1141 17:12:19 -2052.622144 17.2947 BFGS: 1142 17:12:19 -2053.495071 17.0082 BFGS: 1143 17:12:20 -2054.370539 16.7141 BFGS: 1144 17:12:21 -2055.248759 16.4176 BFGS: 1145 17:12:21 -2056.132180 16.1159 BFGS: 1146 17:12:22 -2057.015066 15.8058 BFGS: 1147 17:12:23 -2057.896618 15.4985 BFGS: 1148 17:12:23 -2058.777257 15.1820 BFGS: 1149 17:12:24 -2059.656710 14.8672 BFGS: 1150 17:12:25 -2060.531498 14.5443 BFGS: 1151 17:12:26 -2061.402143 14.2214 BFGS: 1152 17:12:26 -2062.268398 13.8945 BFGS: 1153 17:12:26 -2063.126810 13.5614 BFGS: 1154 17:12:28 -2063.976315 13.2248 BFGS: 1155 17:12:28 -2064.816388 12.8842 BFGS: 1156 17:12:29 -2065.646069 12.5406 BFGS: 1157 17:12:29 -2066.464616 12.1932 BFGS: 1158 17:12:31 -2067.270848 11.8420 BFGS: 1159 17:12:31 -2068.064260 11.6585 BFGS: 1160 17:12:32 -2068.844162 11.6938 BFGS: 1161 17:12:33 -2069.609594 11.7279 BFGS: 1162 17:12:34 -2070.360567 11.7605 BFGS: 1163 17:12:34 -2071.097217 11.7904 BFGS: 1164 17:12:35 -2071.802276 11.8215 BFGS: 1165 17:12:36 -2072.475835 11.8467 BFGS: 1166 17:12:37 -2073.124369 11.8649 BFGS: 1167 17:12:38 -2073.752091 11.8773 BFGS: 1168 17:12:38 -2074.369237 11.8842 BFGS: 1169 17:12:39 -2074.979989 11.8851 BFGS: 1170 17:12:39 -2075.588007 11.8796 BFGS: 1171 17:12:40 -2076.201838 11.8696 BFGS: 1172 17:12:41 -2076.825583 11.8521 BFGS: 1173 17:12:41 -2077.463684 11.8292 BFGS: 1174 17:12:42 -2078.120656 11.7987 BFGS: 1175 17:12:43 -2078.800046 11.7626 BFGS: 1176 17:12:44 -2079.504183 11.7212 BFGS: 1177 17:12:44 -2080.239387 11.6680 BFGS: 1178 17:12:45 -2081.010252 11.6046 BFGS: 1179 17:12:46 -2081.821205 11.5313 BFGS: 1180 17:12:46 -2082.678145 11.4444 BFGS: 1181 17:12:47 -2083.584524 11.4180 BFGS: 1182 17:12:48 -2084.546526 11.3961 BFGS: 1183 17:12:48 -2085.565888 11.3447 BFGS: 1184 17:12:49 -2086.645788 11.2594 BFGS: 1185 17:12:50 -2087.782644 11.1338 BFGS: 1186 17:12:51 -2088.967127 10.9601 BFGS: 1187 17:12:52 -2090.176572 10.7287 BFGS: 1188 17:12:53 -2091.365834 10.4291 BFGS: 1189 17:12:54 -2092.456598 10.0497 BFGS: 1190 17:12:54 -2093.315715 10.9872 BFGS: 1191 17:12:55 -2093.696813 12.0471 BFGS: 1192 17:12:56 -2093.769457 12.0220 BFGS: 1193 17:12:57 -2094.015494 11.4677 BFGS: 1194 17:12:57 -2094.112371 11.2078 BFGS: 1195 17:12:58 -2094.526554 11.7744 BFGS: 1196 17:12:59 -2094.820180 11.8315 BFGS: 1197 17:12:59 -2095.276318 11.1255 BFGS: 1198 17:13:00 -2095.696597 10.0709 BFGS: 1199 17:13:00 -2096.322795 8.6921 BFGS: 1200 17:13:01 -2097.203177 11.0553 BFGS: 1201 17:13:01 -2098.246487 12.8423 BFGS: 1202 17:13:02 -2098.975933 12.9869 BFGS: 1203 17:13:02 -2099.652022 12.5197 BFGS: 1204 17:13:03 -2100.301286 11.8168 BFGS: 1205 17:13:03 -2100.943559 10.9470 BFGS: 1206 17:13:04 -2101.586581 9.9719 BFGS: 1207 17:13:04 -2102.249789 10.0338 BFGS: 1208 17:13:05 -2102.944649 10.0623 BFGS: 1209 17:13:06 -2103.704144 9.9301 BFGS: 1210 17:13:06 -2104.567606 9.5466 BFGS: 1211 17:13:07 -2105.488439 8.7244 BFGS: 1212 17:13:08 -2106.158252 7.5985 BFGS: 1213 17:13:09 -2106.618316 7.4469 BFGS: 1214 17:13:09 -2106.959188 7.6319 BFGS: 1215 17:13:10 -2107.357576 7.7185 BFGS: 1216 17:13:11 -2107.795094 7.7148 BFGS: 1217 17:13:12 -2108.222940 7.5824 BFGS: 1218 17:13:13 -2108.765392 7.3054 BFGS: 1219 17:13:14 -2109.162779 8.1104 BFGS: 1220 17:13:14 -2109.514548 7.7761 BFGS: 1221 17:13:14 -2109.689901 7.1587 BFGS: 1222 17:13:15 -2109.729439 7.2535 BFGS: 1223 17:13:15 -2109.766751 7.3901 BFGS: 1224 17:13:15 -2109.786452 7.4449 BFGS: 1225 17:13:16 -2109.820029 7.5716 BFGS: 1226 17:13:16 -2109.838182 7.6202 BFGS: 1227 17:13:17 -2109.873662 7.7064 BFGS: 1228 17:13:18 -2109.913362 7.7792 BFGS: 1229 17:13:18 -2110.013048 7.9560 BFGS: 1230 17:13:19 -2110.212655 8.2360 BFGS: 1231 17:13:20 -2110.694755 8.7777 BFGS: 1232 17:13:20 -2111.651647 9.3983 BFGS: 1233 17:13:21 -2113.185861 9.6959 BFGS: 1234 17:13:21 -2115.551915 14.1661 BFGS: 1235 17:13:22 -2117.297988 16.9111 BFGS: 1236 17:13:23 -2120.067226 20.5543 BFGS: 1237 17:13:23 -2123.406127 23.7693 BFGS: 1238 17:13:24 -2125.925389 24.5576 BFGS: 1239 17:13:24 -2128.022476 24.6460 BFGS: 1240 17:13:25 -2129.611906 22.6392 BFGS: 1241 17:13:25 -2130.549057 20.2775 BFGS: 1242 17:13:26 -2130.821814 16.5740 BFGS: 1243 17:13:27 -2130.996789 16.3714 BFGS: 1244 17:13:27 -2131.132764 15.7161 BFGS: 1245 17:13:28 -2131.200703 15.2421 BFGS: 1246 17:13:28 -2131.265713 14.5181 BFGS: 1247 17:13:29 -2131.278983 14.6730 BFGS: 1248 17:13:30 -2131.297981 15.2460 BFGS: 1249 17:13:31 -2131.300582 15.3483 BFGS: 1250 17:13:31 -2131.309298 15.7785 BFGS: 1251 17:13:32 -2131.315491 15.9063 BFGS: 1252 17:13:32 -2131.332002 16.1126 BFGS: 1253 17:13:32 -2131.357359 16.1110 BFGS: 1254 17:13:32 -2131.406107 15.9294 BFGS: 1255 17:13:32 -2131.495184 15.3387 BFGS: 1256 17:13:32 -2131.687024 14.2443 BFGS: 1257 17:13:32 -2132.123724 12.2247 BFGS: 1258 17:13:33 -2133.167350 8.9838 BFGS: 1259 17:13:34 -2134.913094 7.7056 BFGS: 1260 17:13:34 -2137.872858 7.6967 BFGS: 1261 17:13:35 -2142.548932 7.1480 BFGS: 1262 17:13:35 -2146.288029 6.5775 BFGS: 1263 17:13:36 -2148.471106 6.4607 BFGS: 1264 17:13:36 -2150.077247 6.6670 BFGS: 1265 17:13:37 -2151.487772 6.8041 BFGS: 1266 17:13:38 -2152.729133 6.8684 BFGS: 1267 17:13:38 -2153.817243 7.3488 BFGS: 1268 17:13:39 -2154.631721 7.6197 BFGS: 1269 17:13:40 -2155.248009 8.1624 BFGS: 1270 17:13:41 -2155.577587 8.4398 BFGS: 1271 17:13:43 -2155.698308 8.8643 BFGS: 1272 17:13:43 -2155.711986 9.0102 BFGS: 1273 17:13:44 -2155.716012 9.0813 BFGS: 1274 17:13:44 -2155.718340 9.1152 BFGS: 1275 17:13:45 -2155.719847 9.1003 BFGS: 1276 17:13:46 -2155.722070 9.0705 BFGS: 1277 17:13:47 -2155.726074 9.0312 BFGS: 1278 17:13:47 -2155.736651 8.9613 BFGS: 1279 17:13:48 -2155.762940 8.8415 BFGS: 1280 17:13:48 -2155.831520 8.6255 BFGS: 1281 17:13:49 -2156.003181 8.2223 BFGS: 1282 17:13:49 -2156.445726 7.4027 BFGS: 1283 17:13:50 -2157.461011 8.3627 BFGS: 1284 17:13:50 -2159.462621 11.2859 BFGS: 1285 17:13:50 -2161.593089 11.0897 BFGS: 1286 17:13:51 -2163.213398 7.5880 BFGS: 1287 17:13:51 -2164.022538 2.7787 BFGS: 1288 17:13:51 -2164.229959 1.4181 BFGS: 1289 17:13:52 -2164.251548 1.3267 BFGS: 1290 17:13:53 -2164.255802 1.3429 BFGS: 1291 17:13:53 -2164.256569 1.3660 BFGS: 1292 17:13:54 -2164.256954 1.3788 BFGS: 1293 17:13:54 -2164.257227 1.3900 BFGS: 1294 17:13:55 -2164.257298 1.3903 BFGS: 1295 17:13:55 -2164.257438 1.3899 BFGS: 1296 17:13:56 -2164.257536 1.3894 BFGS: 1297 17:13:56 -2164.258008 1.3881 BFGS: 1298 17:13:56 -2164.258997 1.3864 BFGS: 1299 17:13:57 -2164.261791 1.3836 BFGS: 1300 17:13:57 -2164.268815 1.3773 BFGS: 1301 17:13:58 -2164.287127 1.3616 BFGS: 1302 17:13:59 -2164.325477 1.3346 BFGS: 1303 17:14:00 -2164.368812 1.2986 BFGS: 1304 17:14:01 -2164.417682 1.2649 BFGS: 1305 17:14:01 -2164.470403 1.2272 BFGS: 1306 17:14:03 -2164.526167 1.1888 BFGS: 1307 17:14:03 -2164.583904 1.1673 BFGS: 1308 17:14:04 -2164.642917 1.1734 BFGS: 1309 17:14:05 -2164.702429 1.1708 BFGS: 1310 17:14:06 -2164.762000 1.1585 BFGS: 1311 17:14:07 -2164.820866 1.1371 BFGS: 1312 17:14:07 -2164.878691 1.1090 BFGS: 1313 17:14:08 -2164.935098 1.0752 BFGS: 1314 17:14:08 -2164.989888 1.0372 BFGS: 1315 17:14:09 -2165.042374 0.9996 BFGS: 1316 17:14:10 -2165.092758 0.9603 BFGS: 1317 17:14:11 -2165.141394 0.9174 BFGS: 1318 17:14:11 -2165.187477 0.8726 BFGS: 1319 17:14:12 -2165.231372 0.8256 BFGS: 1320 17:14:13 -2165.273025 0.7766 BFGS: 1321 17:14:13 -2165.311779 0.7269 BFGS: 1322 17:14:14 -2165.348041 0.6766 BFGS: 1323 17:14:15 -2165.381635 0.6247 BFGS: 1324 17:14:15 -2165.412507 0.5718 BFGS: 1325 17:14:16 -2165.440610 0.5180 BFGS: 1326 17:14:16 -2165.466005 0.4628 BFGS: 1327 17:14:16 -2165.488507 0.4089 BFGS: 1328 17:14:17 -2165.508295 0.3553 BFGS: 1329 17:14:18 -2165.525323 0.3012 BFGS: 1330 17:14:18 -2165.539732 0.2493 BFGS: 1331 17:14:19 -2165.551446 0.1970 BFGS: 1332 17:14:20 -2165.560404 0.1441 BFGS: 1333 17:14:21 -2165.566592 0.0913 BFGS: 1334 17:14:21 -2165.570003 0.0383 BFGS: 1335 17:14:22 -2165.570738 0.0021 BFGS: 1336 17:14:23 -2165.570738 0.0007 BFGS: 1337 17:14:24 -2165.570738 0.0003 BFGS: 1338 17:14:24 -2165.570738 0.0002 BFGS: 1339 17:14:25 -2165.570738 0.0001 BFGS: 1340 17:14:26 -2165.570738 0.0000 BFGS: 1341 17:14:26 -2165.570738 0.0000 BFGS: 1342 17:14:26 -2165.570738 0.0000 BFGS: 1343 17:14:27 -2165.570738 0.0000 BFGS: 1344 17:14:28 -2165.570738 0.0000 BFGS: 1345 17:14:29 -2165.570738 0.0000 BFGS: 1346 17:14:29 -2165.570738 0.0000 BFGS: 1347 17:14:30 -2165.570738 0.0000 BFGS: 1348 17:14:31 -2165.570738 0.0000 BFGS: 1349 17:14:32 -2165.570738 0.0000 Minimization converged after 1349 steps. Maximum force component: 8.886513376072414e-09 eV/Angstrom Maximum stress component: 1.481271380016349e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 5.00000000e-01 7.89940281e-02] [5.00000000e-01 1.00000000e+00 7.89940281e-02] [5.00000000e-01 1.00000000e+00 9.21005972e-01] [1.14826527e-30 5.00000000e-01 9.21005972e-01] [9.02268902e-01 4.02268902e-01 4.59625770e-31] [9.77310980e-02 5.97731098e-01 0.00000000e+00] [5.97731098e-01 9.02268902e-01 8.48241396e-31] [4.02268902e-01 9.77310980e-02 6.70716035e-31] [2.91146475e-01 9.43708157e-02 5.00000000e-01] [7.08853525e-01 9.05629184e-01 5.00000000e-01] [9.05629184e-01 2.91146475e-01 5.00000000e-01] [9.43708157e-02 7.08853525e-01 5.00000000e-01] [2.08853525e-01 5.94370816e-01 5.00000000e-01] [7.91146475e-01 4.05629184e-01 5.00000000e-01] [5.94370816e-01 7.91146475e-01 5.00000000e-01] [4.05629184e-01 2.08853525e-01 5.00000000e-01] [9.61831932e-01 9.87335532e-02 5.00000000e-01] [3.81680682e-02 9.01266447e-01 5.00000000e-01] [9.01266447e-01 9.61831932e-01 5.00000000e-01] [9.87335532e-02 3.81680682e-02 5.00000000e-01] [5.38168068e-01 5.98733553e-01 5.00000000e-01] [4.61831932e-01 4.01266447e-01 5.00000000e-01] [5.98733553e-01 4.61831932e-01 5.00000000e-01] [4.01266447e-01 5.38168068e-01 5.00000000e-01] [7.86106783e-01 2.86106783e-01 3.97501270e-01] [2.13893217e-01 7.13893217e-01 3.97501270e-01] [7.13893217e-01 7.86106783e-01 3.97501270e-01] [2.86106783e-01 2.13893217e-01 3.97501270e-01] [7.13893217e-01 7.86106783e-01 6.02498730e-01] [2.86106783e-01 2.13893217e-01 6.02498730e-01] [7.86106783e-01 2.86106783e-01 6.02498730e-01] [2.13893217e-01 7.13893217e-01 6.02498730e-01] [3.91635399e-01 1.17350271e-05 4.19509658e-01] [6.08364601e-01 9.99988265e-01 4.19509658e-01] [9.99988265e-01 3.91635399e-01 4.19509658e-01] [1.17350271e-05 6.08364601e-01 4.19509658e-01] [1.08364601e-01 5.00011735e-01 5.80490342e-01] [8.91635399e-01 4.99988265e-01 5.80490342e-01] [5.00011735e-01 8.91635399e-01 5.80490342e-01] [4.99988265e-01 1.08364601e-01 5.80490342e-01] [6.08364601e-01 9.99988265e-01 5.80490342e-01] [3.91635399e-01 1.17350271e-05 5.80490342e-01] [1.17350271e-05 6.08364601e-01 5.80490342e-01] [9.99988265e-01 3.91635399e-01 5.80490342e-01] [8.91635399e-01 4.99988265e-01 4.19509658e-01] [1.08364601e-01 5.00011735e-01 4.19509658e-01] [4.99988265e-01 1.08364601e-01 4.19509658e-01] [5.00011735e-01 8.91635399e-01 4.19509658e-01] [3.11434664e-01 9.20584962e-01 3.03255092e-01] [6.88565336e-01 7.94150381e-02 3.03255092e-01] [7.94150381e-02 3.11434664e-01 3.03255092e-01] [9.20584962e-01 6.88565336e-01 3.03255092e-01] [1.88565336e-01 4.20584962e-01 6.96744908e-01] [8.11434664e-01 5.79415038e-01 6.96744908e-01] [4.20584962e-01 8.11434664e-01 6.96744908e-01] [5.79415038e-01 1.88565336e-01 6.96744908e-01] [6.88565336e-01 7.94150381e-02 6.96744908e-01] [3.11434664e-01 9.20584962e-01 6.96744908e-01] [9.20584962e-01 6.88565336e-01 6.96744908e-01] [7.94150381e-02 3.11434664e-01 6.96744908e-01] [8.11434664e-01 5.79415038e-01 3.03255092e-01] [1.88565336e-01 4.20584962e-01 3.03255092e-01] [5.79415038e-01 1.88565336e-01 3.03255092e-01] [4.20584962e-01 8.11434664e-01 3.03255092e-01] [2.33949444e-01 8.97606028e-01 5.00000000e-01] [7.66050556e-01 1.02393972e-01 5.00000000e-01] [1.02393972e-01 2.33949444e-01 5.00000000e-01] [8.97606028e-01 7.66050556e-01 5.00000000e-01] [2.66050556e-01 3.97606028e-01 5.00000000e-01] [7.33949444e-01 6.02393972e-01 5.00000000e-01] [3.97606028e-01 7.33949444e-01 5.00000000e-01] [6.02393972e-01 2.66050556e-01 5.00000000e-01] [9.03761184e-01 4.03761184e-01 2.32610570e-01] [9.62388159e-02 5.96238816e-01 2.32610570e-01] [5.96238816e-01 9.03761184e-01 2.32610570e-01] [4.03761184e-01 9.62388159e-02 2.32610570e-01] [5.96238816e-01 9.03761184e-01 7.67389430e-01] [4.03761184e-01 9.62388159e-02 7.67389430e-01] [9.03761184e-01 4.03761184e-01 7.67389430e-01] [9.62388159e-02 5.96238816e-01 7.67389430e-01] [1.65627409e-01 7.33524333e-02 3.03771832e-01] [8.34372591e-01 9.26647567e-01 3.03771832e-01] [9.26647567e-01 1.65627409e-01 3.03771832e-01] [7.33524333e-02 8.34372591e-01 3.03771832e-01] [3.34372591e-01 5.73352433e-01 6.96228168e-01] [6.65627409e-01 4.26647567e-01 6.96228168e-01] [5.73352433e-01 6.65627409e-01 6.96228168e-01] [4.26647567e-01 3.34372591e-01 6.96228168e-01] [8.34372591e-01 9.26647567e-01 6.96228168e-01] [1.65627409e-01 7.33524333e-02 6.96228168e-01] [7.33524333e-02 8.34372591e-01 6.96228168e-01] [9.26647567e-01 1.65627409e-01 6.96228168e-01] [6.65627409e-01 4.26647567e-01 3.03771832e-01] [3.34372591e-01 5.73352433e-01 3.03771832e-01] [4.26647567e-01 3.34372591e-01 3.03771832e-01] [5.73352433e-01 6.65627409e-01 3.03771832e-01]] cellpar = Cell([[8.37042848674631, 4.953069201978847e-35, -9.779269144619868e-30], [-6.631940422521826e-35, 8.370428486746762, -1.9830952018473074e-17], [8.116727285572303e-30, -4.538236570683779e-18, 7.941291952537793]]) forces = [[-6.98097387e-39 3.91641865e-27 -6.83008676e-09] [-6.98097387e-39 3.89660933e-27 -6.83008676e-09] [ 6.98097387e-39 -3.90981554e-27 6.83008676e-09] [ 6.98097387e-39 -3.90321244e-27 6.83008676e-09] [ 1.85183346e-09 1.85183346e-09 -4.38730473e-27] [-1.85183346e-09 -1.85183346e-09 4.38730473e-27] [-1.85183346e-09 1.85183346e-09 -4.38730473e-27] [ 1.85183346e-09 -1.85183346e-09 4.38730473e-27] [-3.25258240e-10 4.55132119e-10 -1.06575534e-27] [ 3.25258240e-10 -4.55132119e-10 1.07985063e-27] [-4.55132119e-10 -3.25258240e-10 7.67459154e-28] [ 4.55132119e-10 3.25258240e-10 -7.67459154e-28] [ 3.25258240e-10 4.55132119e-10 -1.07828449e-27] [-3.25258240e-10 -4.55132119e-10 1.06418920e-27] [ 4.55132119e-10 -3.25258240e-10 7.70591442e-28] [-4.55132119e-10 3.25258240e-10 -7.70591442e-28] [ 1.92969499e-09 8.88651338e-09 -2.10536439e-26] [-1.92969499e-09 -8.88651338e-09 2.10536439e-26] [-8.88651338e-09 1.92969499e-09 -4.57177179e-27] [ 8.88651338e-09 -1.92969499e-09 4.57177179e-27] [-1.92969499e-09 8.88651338e-09 -2.10536439e-26] [ 1.92969499e-09 -8.88651338e-09 2.10536439e-26] [ 8.88651338e-09 1.92969499e-09 -4.57177179e-27] [-8.88651338e-09 -1.92969499e-09 4.57177179e-27] [ 1.04790341e-09 1.04790341e-09 -1.21686895e-09] [-1.04790341e-09 -1.04790341e-09 -1.21686895e-09] [-1.04790341e-09 1.04790341e-09 -1.21686895e-09] [ 1.04790341e-09 -1.04790341e-09 -1.21686895e-09] [-1.04790341e-09 1.04790341e-09 1.21686895e-09] [ 1.04790341e-09 -1.04790341e-09 1.21686895e-09] [ 1.04790341e-09 1.04790341e-09 1.21686895e-09] [-1.04790341e-09 -1.04790341e-09 1.21686895e-09] [ 3.06899513e-10 6.46212515e-10 1.92588640e-09] [-3.06899513e-10 -6.46212515e-10 1.92588640e-09] [-6.46212515e-10 3.06899513e-10 1.92588640e-09] [ 6.46212515e-10 -3.06899513e-10 1.92588640e-09] [-3.06899513e-10 6.46212515e-10 -1.92588640e-09] [ 3.06899513e-10 -6.46212515e-10 -1.92588640e-09] [ 6.46212515e-10 3.06899513e-10 -1.92588640e-09] [-6.46212515e-10 -3.06899513e-10 -1.92588640e-09] [-3.06899513e-10 -6.46212515e-10 -1.92588640e-09] [ 3.06899513e-10 6.46212515e-10 -1.92588640e-09] [ 6.46212515e-10 -3.06899513e-10 -1.92588640e-09] [-6.46212515e-10 3.06899513e-10 -1.92588640e-09] [ 3.06899513e-10 -6.46212515e-10 1.92588640e-09] [-3.06899513e-10 6.46212515e-10 1.92588640e-09] [-6.46212515e-10 -3.06899513e-10 1.92588640e-09] [ 6.46212515e-10 3.06899513e-10 1.92588640e-09] [ 3.19514711e-09 -4.60252186e-09 9.68719776e-10] [-3.19514711e-09 4.60252186e-09 9.68719776e-10] [ 4.60252186e-09 3.19514711e-09 9.68719776e-10] [-4.60252186e-09 -3.19514711e-09 9.68719776e-10] [-3.19514711e-09 -4.60252186e-09 -9.68719776e-10] [ 3.19514711e-09 4.60252186e-09 -9.68719776e-10] [-4.60252186e-09 3.19514711e-09 -9.68719776e-10] [ 4.60252186e-09 -3.19514711e-09 -9.68719776e-10] [-3.19514711e-09 4.60252186e-09 -9.68719776e-10] [ 3.19514711e-09 -4.60252186e-09 -9.68719776e-10] [-4.60252186e-09 -3.19514711e-09 -9.68719776e-10] [ 4.60252186e-09 3.19514711e-09 -9.68719776e-10] [ 3.19514711e-09 4.60252186e-09 9.68719776e-10] [-3.19514711e-09 -4.60252186e-09 9.68719776e-10] [ 4.60252186e-09 -3.19514711e-09 9.68719776e-10] [-4.60252186e-09 3.19514711e-09 9.68719776e-10] [-1.29574897e-11 1.29377371e-09 -3.06516738e-27] [ 1.29574897e-11 -1.29377371e-09 3.05263823e-27] [-1.29377371e-09 -1.29574897e-11 3.06984710e-29] [ 1.29377371e-09 1.29574897e-11 -3.06984710e-29] [ 1.29574897e-11 1.29377371e-09 -3.04010908e-27] [-1.29574897e-11 -1.29377371e-09 3.06516738e-27] [ 1.29377371e-09 -1.29574897e-11 3.06984710e-29] [-1.29377371e-09 1.29574897e-11 -3.06984710e-29] [-1.69489409e-09 -1.69489409e-09 3.57318063e-09] [ 1.69489409e-09 1.69489409e-09 3.57318063e-09] [ 1.69489409e-09 -1.69489409e-09 3.57318063e-09] [-1.69489409e-09 1.69489409e-09 3.57318063e-09] [ 1.69489409e-09 -1.69489409e-09 -3.57318063e-09] [-1.69489409e-09 1.69489409e-09 -3.57318063e-09] [-1.69489409e-09 -1.69489409e-09 -3.57318063e-09] [ 1.69489409e-09 1.69489409e-09 -3.57318063e-09] [ 3.55836597e-09 3.98146803e-09 3.02456924e-10] [-3.55836597e-09 -3.98146803e-09 3.02456924e-10] [-3.98146803e-09 3.55836597e-09 3.02456924e-10] [ 3.98146803e-09 -3.55836597e-09 3.02456924e-10] [-3.55836597e-09 3.98146803e-09 -3.02456924e-10] [ 3.55836597e-09 -3.98146803e-09 -3.02456924e-10] [ 3.98146803e-09 3.55836597e-09 -3.02456924e-10] [-3.98146803e-09 -3.55836597e-09 -3.02456924e-10] [-3.55836597e-09 -3.98146803e-09 -3.02456924e-10] [ 3.55836597e-09 3.98146803e-09 -3.02456924e-10] [ 3.98146803e-09 -3.55836597e-09 -3.02456924e-10] [-3.98146803e-09 3.55836597e-09 -3.02456924e-10] [ 3.55836597e-09 -3.98146803e-09 3.02456924e-10] [-3.55836597e-09 3.98146803e-09 3.02456924e-10] [-3.98146803e-09 -3.55836597e-09 3.02456924e-10] [ 3.98146803e-09 3.55836597e-09 3.02456924e-10]] stress = [7.59296471e-11 7.59296471e-11 1.48127138e-10 5.28446580e-26 5.86664372e-41 2.02076885e-56] energy per atom = -22.558028519930772 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0