element(s): ['Cl', 'O'] AFLOW prototype label: AB3_mC32_9_2a_6a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7931', '1.5736997', '1.8069773', '107.3511', '0.37658709', '0.81207099', '0.12324603', '0.10327972', '0.68180079', '0.35828784', '0.73061556', '0.43277426', '0.055663298', '0.29714049', '0.66622356', '0.078876112', '0.19429186', '0.67665148', '0.50647204', '0.68309904', '0.053466604', '0.30242802', '0.20803064', '0.81492021', '0.3155241', '0.8422556', '0.69263958', '0.31790256'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.37658709 0.81207099 0.12324603] [0.60327972 0.18180079 0.35828784] [0.23061556 0.93277426 0.0556633 ] [0.79714049 0.16622356 0.07887611] [0.69429186 0.17665148 0.50647204] [0.68309904 0.0534666 0.30242802] [0.70803064 0.31492021 0.3155241 ] [0.8422556 0.69263958 0.31790256]] spacegroup = 9 cell = [[5.7931, 0, 0], [0, 9.1166, 0], [-3.1218326128195, 0, 9.9916557755727]] ========================================= Step Time Energy fmax BFGS: 0 10:50:38 168.573705 15.0440 BFGS: 1 10:50:38 150.268752 13.6089 BFGS: 2 10:50:38 135.010613 12.4021 BFGS: 3 10:50:38 121.540341 11.2629 BFGS: 4 10:50:38 109.691990 9.8871 BFGS: 5 10:50:38 98.989589 8.6650 BFGS: 6 10:50:38 89.466199 7.5837 BFGS: 7 10:50:38 81.207080 6.6455 BFGS: 8 10:50:38 74.438527 5.8754 BFGS: 9 10:50:38 68.864855 5.2415 BFGS: 10 10:50:38 64.183758 4.7112 BFGS: 11 10:50:38 60.186567 4.2613 BFGS: 12 10:50:38 56.725668 3.8749 BFGS: 13 10:50:38 53.694403 3.6746 BFGS: 14 10:50:38 51.014132 3.5542 BFGS: 15 10:50:38 48.625654 3.4459 BFGS: 16 10:50:39 46.483387 3.3478 BFGS: 17 10:50:39 44.551386 3.2583 BFGS: 18 10:50:39 42.800603 3.1760 BFGS: 19 10:50:39 41.207011 3.1000 BFGS: 20 10:50:39 39.750323 3.0294 BFGS: 21 10:50:39 38.413141 2.9634 BFGS: 22 10:50:39 37.180379 2.9014 BFGS: 23 10:50:39 36.033686 2.8396 BFGS: 24 10:50:39 34.945495 2.7862 BFGS: 25 10:50:39 33.927621 2.7348 BFGS: 26 10:50:39 32.971990 2.6852 BFGS: 27 10:50:39 32.071689 2.6373 BFGS: 28 10:50:40 31.220742 2.5910 BFGS: 29 10:50:40 30.413923 2.5461 BFGS: 30 10:50:40 29.646592 2.5025 BFGS: 31 10:50:40 28.914593 2.4602 BFGS: 32 10:50:40 28.213871 2.4191 BFGS: 33 10:50:40 27.540514 2.3790 BFGS: 34 10:50:40 26.890361 2.3399 BFGS: 35 10:50:40 26.258691 2.3017 BFGS: 36 10:50:40 25.639801 2.2642 BFGS: 37 10:50:40 25.026685 2.2273 BFGS: 38 10:50:40 24.411688 2.1908 BFGS: 39 10:50:40 23.792357 2.1547 BFGS: 40 10:50:40 23.157872 2.1187 BFGS: 41 10:50:40 22.490536 2.0827 BFGS: 42 10:50:41 21.758206 2.1892 BFGS: 43 10:50:41 20.898387 2.5757 BFGS: 44 10:50:41 19.792189 3.0303 BFGS: 45 10:50:41 18.339523 3.4006 BFGS: 46 10:50:41 16.870083 3.4015 BFGS: 47 10:50:41 15.508393 2.8830 BFGS: 48 10:50:41 14.293103 2.7487 BFGS: 49 10:50:41 12.448515 7.6883 BFGS: 50 10:50:41 6.388720 22.3746 BFGS: 51 10:50:41 -0.500360 10.7062 BFGS: 52 10:50:41 -2.542751 3.4116 BFGS: 53 10:50:41 -3.139984 1.8094 BFGS: 54 10:50:41 -3.553090 1.8075 BFGS: 55 10:50:41 -3.927119 1.8248 BFGS: 56 10:50:41 -4.297614 2.0156 BFGS: 57 10:50:41 -4.653353 2.3752 BFGS: 58 10:50:41 -4.998553 2.5872 BFGS: 59 10:50:41 -5.332972 2.6900 BFGS: 60 10:50:42 -5.657379 2.7071 BFGS: 61 10:50:42 -5.971912 2.6557 BFGS: 62 10:50:42 -6.276430 2.5497 BFGS: 63 10:50:42 -6.570707 2.4007 BFGS: 64 10:50:42 -6.854561 2.2196 BFGS: 65 10:50:42 -7.127934 2.0163 BFGS: 66 10:50:42 -7.390946 1.8004 BFGS: 67 10:50:42 -7.643910 1.5805 BFGS: 68 10:50:42 -7.887323 1.4992 BFGS: 69 10:50:42 -8.121822 1.4708 BFGS: 70 10:50:42 -8.348127 1.4428 BFGS: 71 10:50:42 -8.566978 1.4155 BFGS: 72 10:50:42 -8.779089 1.3890 BFGS: 73 10:50:42 -8.985113 1.3634 BFGS: 74 10:50:42 -9.185618 1.3388 BFGS: 75 10:50:42 -9.381092 1.3153 BFGS: 76 10:50:42 -9.571939 1.2928 BFGS: 77 10:50:42 -9.758498 1.2713 BFGS: 78 10:50:43 -9.941046 1.2508 BFGS: 79 10:50:43 -10.119819 1.2311 BFGS: 80 10:50:43 -10.295017 1.2122 BFGS: 81 10:50:43 -10.466816 1.1940 BFGS: 82 10:50:43 -10.635370 1.1765 BFGS: 83 10:50:43 -10.800821 1.1596 BFGS: 84 10:50:43 -10.963298 1.1433 BFGS: 85 10:50:43 -11.122920 1.1274 BFGS: 86 10:50:43 -11.279798 1.1120 BFGS: 87 10:50:43 -11.434036 1.0999 BFGS: 88 10:50:43 -11.585731 1.0910 BFGS: 89 10:50:43 -11.734973 1.0822 BFGS: 90 10:50:43 -11.881847 1.0735 BFGS: 91 10:50:43 -12.026432 1.0648 BFGS: 92 10:50:43 -12.168802 1.0562 BFGS: 93 10:50:43 -12.309027 1.0477 BFGS: 94 10:50:43 -12.447171 1.0393 BFGS: 95 10:50:43 -12.583294 1.0309 BFGS: 96 10:50:43 -12.717456 1.0226 BFGS: 97 10:50:43 -12.849708 1.0143 BFGS: 98 10:50:43 -12.980102 1.0061 BFGS: 99 10:50:43 -13.108686 0.9980 BFGS: 100 10:50:43 -13.235504 0.9899 BFGS: 101 10:50:43 -13.360599 0.9818 BFGS: 102 10:50:43 -13.484011 0.9738 BFGS: 103 10:50:43 -13.605780 0.9659 BFGS: 104 10:50:43 -13.725941 0.9579 BFGS: 105 10:50:43 -13.844528 0.9501 BFGS: 106 10:50:43 -13.961576 0.9423 BFGS: 107 10:50:43 -14.077116 0.9345 BFGS: 108 10:50:43 -14.191177 0.9268 BFGS: 109 10:50:43 -14.303790 0.9191 BFGS: 110 10:50:43 -14.414983 0.9114 BFGS: 111 10:50:43 -14.524781 0.9038 BFGS: 112 10:50:44 -14.633212 0.8962 BFGS: 113 10:50:44 -14.740300 0.8887 BFGS: 114 10:50:44 -14.846070 0.8811 BFGS: 115 10:50:44 -14.950546 0.8737 BFGS: 116 10:50:44 -15.053749 0.8662 BFGS: 117 10:50:44 -15.155702 0.8588 BFGS: 118 10:50:44 -15.256427 0.8515 BFGS: 119 10:50:44 -15.355944 0.8441 BFGS: 120 10:50:44 -15.454275 0.8368 BFGS: 121 10:50:44 -15.551438 0.8295 BFGS: 122 10:50:44 -15.647454 0.8223 BFGS: 123 10:50:44 -15.742340 0.8151 BFGS: 124 10:50:44 -15.836116 0.8079 BFGS: 125 10:50:44 -15.928800 0.8008 BFGS: 126 10:50:44 -16.020408 0.7936 BFGS: 127 10:50:44 -16.110959 0.7865 BFGS: 128 10:50:44 -16.200469 0.7795 BFGS: 129 10:50:44 -16.288955 0.7725 BFGS: 130 10:50:44 -16.376432 0.7655 BFGS: 131 10:50:44 -16.462916 0.7585 BFGS: 132 10:50:44 -16.548423 0.7516 BFGS: 133 10:50:44 -16.632967 0.7447 BFGS: 134 10:50:44 -16.716564 0.7378 BFGS: 135 10:50:44 -16.799227 0.7310 BFGS: 136 10:50:44 -16.880971 0.7242 BFGS: 137 10:50:44 -16.961809 0.7174 BFGS: 138 10:50:44 -17.041755 0.7106 BFGS: 139 10:50:44 -17.120822 0.7039 BFGS: 140 10:50:44 -17.199023 0.6973 BFGS: 141 10:50:44 -17.276370 0.6906 BFGS: 142 10:50:44 -17.352876 0.6840 BFGS: 143 10:50:44 -17.428552 0.6774 BFGS: 144 10:50:44 -17.503410 0.6709 BFGS: 145 10:50:44 -17.577462 0.6644 BFGS: 146 10:50:44 -17.650719 0.6579 BFGS: 147 10:50:44 -17.723192 0.6514 BFGS: 148 10:50:44 -17.794891 0.6450 BFGS: 149 10:50:44 -17.865827 0.6387 BFGS: 150 10:50:44 -17.936010 0.6323 BFGS: 151 10:50:45 -18.005450 0.6260 BFGS: 152 10:50:45 -18.074156 0.6198 BFGS: 153 10:50:45 -18.142138 0.6135 BFGS: 154 10:50:45 -18.209405 0.6073 BFGS: 155 10:50:45 -18.275967 0.6012 BFGS: 156 10:50:45 -18.341831 0.5951 BFGS: 157 10:50:45 -18.407007 0.5890 BFGS: 158 10:50:45 -18.471503 0.5829 BFGS: 159 10:50:45 -18.535327 0.5769 BFGS: 160 10:50:45 -18.598486 0.5710 BFGS: 161 10:50:45 -18.660989 0.5651 BFGS: 162 10:50:45 -18.722844 0.5592 BFGS: 163 10:50:45 -18.784057 0.5533 BFGS: 164 10:50:45 -18.844636 0.5475 BFGS: 165 10:50:45 -18.904587 0.5418 BFGS: 166 10:50:45 -18.963918 0.5360 BFGS: 167 10:50:45 -19.022636 0.5304 BFGS: 168 10:50:45 -19.080746 0.5247 BFGS: 169 10:50:45 -19.138255 0.5191 BFGS: 170 10:50:45 -19.195170 0.5136 BFGS: 171 10:50:45 -19.251497 0.5080 BFGS: 172 10:50:45 -19.307240 0.5026 BFGS: 173 10:50:45 -19.362407 0.4971 BFGS: 174 10:50:45 -19.417003 0.4918 BFGS: 175 10:50:45 -19.471033 0.4864 BFGS: 176 10:50:45 -19.524504 0.4811 BFGS: 177 10:50:45 -19.577419 0.4759 BFGS: 178 10:50:45 -19.629785 0.4706 BFGS: 179 10:50:45 -19.681606 0.4655 BFGS: 180 10:50:45 -19.732888 0.4603 BFGS: 181 10:50:45 -19.783635 0.4553 BFGS: 182 10:50:45 -19.833853 0.4502 BFGS: 183 10:50:45 -19.883546 0.4452 BFGS: 184 10:50:45 -19.932718 0.4403 BFGS: 185 10:50:45 -19.981374 0.4353 BFGS: 186 10:50:45 -20.029519 0.4305 BFGS: 187 10:50:45 -20.077158 0.4257 BFGS: 188 10:50:45 -20.124293 0.4209 BFGS: 189 10:50:45 -20.170931 0.4161 BFGS: 190 10:50:45 -20.217074 0.4114 BFGS: 191 10:50:45 -20.262728 0.4068 BFGS: 192 10:50:45 -20.307896 0.4022 BFGS: 193 10:50:45 -20.352582 0.3976 BFGS: 194 10:50:45 -20.396791 0.3931 BFGS: 195 10:50:45 -20.440526 0.3886 BFGS: 196 10:50:45 -20.483792 0.3842 BFGS: 197 10:50:45 -20.526592 0.3798 BFGS: 198 10:50:45 -20.568930 0.3754 BFGS: 199 10:50:45 -20.610809 0.3711 BFGS: 200 10:50:45 -20.652236 0.3668 BFGS: 201 10:50:45 -20.693209 0.3626 BFGS: 202 10:50:45 -20.733741 0.3584 BFGS: 203 10:50:45 -20.773821 0.3543 BFGS: 204 10:50:45 -20.813477 0.3502 BFGS: 205 10:50:45 -20.852668 0.3461 BFGS: 206 10:50:45 -20.891484 0.3421 BFGS: 207 10:50:45 -20.929759 0.3380 BFGS: 208 10:50:45 -20.967820 0.3342 BFGS: 209 10:50:45 -21.005078 0.3300 BFGS: 210 10:50:45 -21.042432 0.3265 BFGS: 211 10:50:45 -21.078872 0.3224 BFGS: 212 10:50:45 -21.115229 0.3188 BFGS: 213 10:50:45 -21.150996 0.3149 BFGS: 214 10:50:45 -21.186453 0.3113 BFGS: 215 10:50:45 -21.221463 0.3076 BFGS: 216 10:50:45 -21.256102 0.3039 BFGS: 217 10:50:45 -21.290336 0.3003 BFGS: 218 10:50:45 -21.324189 0.2967 BFGS: 219 10:50:45 -21.357653 0.2932 BFGS: 220 10:50:45 -21.390738 0.2897 BFGS: 221 10:50:45 -21.423444 0.2863 BFGS: 222 10:50:46 -21.455776 0.2828 BFGS: 223 10:50:46 -21.487736 0.2794 BFGS: 224 10:50:46 -21.519329 0.2761 BFGS: 225 10:50:46 -21.550558 0.2728 BFGS: 226 10:50:46 -21.581426 0.2695 BFGS: 227 10:50:46 -21.611937 0.2662 BFGS: 228 10:50:46 -21.642093 0.2630 BFGS: 229 10:50:46 -21.671899 0.2598 BFGS: 230 10:50:46 -21.701358 0.2567 BFGS: 231 10:50:46 -21.730472 0.2536 BFGS: 232 10:50:46 -21.759246 0.2505 BFGS: 233 10:50:46 -21.787683 0.2474 BFGS: 234 10:50:46 -21.815785 0.2444 BFGS: 235 10:50:46 -21.843557 0.2414 BFGS: 236 10:50:46 -21.871001 0.2385 BFGS: 237 10:50:46 -21.898121 0.2355 BFGS: 238 10:50:46 -21.924919 0.2326 BFGS: 239 10:50:46 -21.951400 0.2298 BFGS: 240 10:50:46 -21.977566 0.2269 BFGS: 241 10:50:46 -22.003420 0.2241 BFGS: 242 10:50:46 -22.028966 0.2214 BFGS: 243 10:50:46 -22.054207 0.2186 BFGS: 244 10:50:46 -22.079146 0.2159 BFGS: 245 10:50:46 -22.103785 0.2132 BFGS: 246 10:50:46 -22.128128 0.2106 BFGS: 247 10:50:46 -22.152179 0.2079 BFGS: 248 10:50:46 -22.175939 0.2053 BFGS: 249 10:50:46 -22.199413 0.2027 BFGS: 250 10:50:46 -22.222602 0.2002 BFGS: 251 10:50:46 -22.245510 0.1983 BFGS: 252 10:50:46 -22.268140 0.1969 BFGS: 253 10:50:46 -22.290495 0.1954 BFGS: 254 10:50:46 -22.312578 0.1940 BFGS: 255 10:50:46 -22.334390 0.1926 BFGS: 256 10:50:46 -22.355936 0.1911 BFGS: 257 10:50:46 -22.377219 0.1897 BFGS: 258 10:50:46 -22.398239 0.1882 BFGS: 259 10:50:46 -22.419002 0.1868 BFGS: 260 10:50:46 -22.439508 0.1853 BFGS: 261 10:50:46 -22.459762 0.1839 BFGS: 262 10:50:46 -22.479765 0.1825 BFGS: 263 10:50:46 -22.499520 0.1810 BFGS: 264 10:50:46 -22.519030 0.1796 BFGS: 265 10:50:46 -22.538297 0.1781 BFGS: 266 10:50:46 -22.557324 0.1767 BFGS: 267 10:50:46 -22.576113 0.1752 BFGS: 268 10:50:46 -22.594667 0.1738 BFGS: 269 10:50:46 -22.612989 0.1724 BFGS: 270 10:50:46 -22.631080 0.1709 BFGS: 271 10:50:46 -22.648943 0.1695 BFGS: 272 10:50:46 -22.666580 0.1680 BFGS: 273 10:50:46 -22.683994 0.1666 BFGS: 274 10:50:46 -22.701187 0.1656 BFGS: 275 10:50:46 -22.718162 0.1654 BFGS: 276 10:50:46 -22.734920 0.1653 BFGS: 277 10:50:46 -22.751463 0.1651 BFGS: 278 10:50:46 -22.767795 0.1649 BFGS: 279 10:50:46 -22.783916 0.1648 BFGS: 280 10:50:46 -22.799830 0.1646 BFGS: 281 10:50:46 -22.815538 0.1644 BFGS: 282 10:50:46 -22.831043 0.1642 BFGS: 283 10:50:46 -22.846346 0.1641 BFGS: 284 10:50:46 -22.861449 0.1638 BFGS: 285 10:50:46 -22.876354 0.1637 BFGS: 286 10:50:46 -22.891065 0.1633 BFGS: 287 10:50:46 -22.905580 0.1633 BFGS: 288 10:50:46 -22.919905 0.1627 BFGS: 289 10:50:46 -22.934038 0.1629 BFGS: 290 10:50:46 -22.947987 0.1620 BFGS: 291 10:50:46 -22.961743 0.1627 BFGS: 292 10:50:46 -22.975324 0.1610 BFGS: 293 10:50:46 -22.988709 0.1628 BFGS: 294 10:50:46 -23.001932 0.1595 BFGS: 295 10:50:46 -23.014947 0.1638 BFGS: 296 10:50:46 -23.027827 0.1567 BFGS: 297 10:50:46 -23.040469 0.1664 BFGS: 298 10:50:46 -23.053021 0.1524 BFGS: 299 10:50:46 -23.065291 0.1696 BFGS: 300 10:50:46 -23.077512 0.1513 BFGS: 301 10:50:46 -23.089445 0.1675 BFGS: 302 10:50:46 -23.101306 0.1552 BFGS: 303 10:50:46 -23.112929 0.1640 BFGS: 304 10:50:46 -23.124436 0.1582 BFGS: 305 10:50:46 -23.135748 0.1624 BFGS: 306 10:50:46 -23.146920 0.1597 BFGS: 307 10:50:46 -23.157916 0.1617 BFGS: 308 10:50:46 -23.168765 0.1605 BFGS: 309 10:50:46 -23.179449 0.1614 BFGS: 310 10:50:46 -23.189983 0.1608 BFGS: 311 10:50:46 -23.200359 0.1613 BFGS: 312 10:50:46 -23.210585 0.1610 BFGS: 313 10:50:46 -23.220658 0.1612 BFGS: 314 10:50:47 -23.230581 0.1610 BFGS: 315 10:50:47 -23.240356 0.1610 BFGS: 316 10:50:47 -23.249983 0.1608 BFGS: 317 10:50:47 -23.259464 0.1608 BFGS: 318 10:50:47 -23.268801 0.1606 BFGS: 319 10:50:47 -23.277994 0.1605 BFGS: 320 10:50:47 -23.287045 0.1603 BFGS: 321 10:50:47 -23.295955 0.1601 BFGS: 322 10:50:47 -23.304726 0.1599 BFGS: 323 10:50:47 -23.313359 0.1597 BFGS: 324 10:50:47 -23.321854 0.1594 BFGS: 325 10:50:47 -23.330214 0.1591 BFGS: 326 10:50:47 -23.338439 0.1588 BFGS: 327 10:50:47 -23.346531 0.1585 BFGS: 328 10:50:47 -23.354490 0.1581 BFGS: 329 10:50:47 -23.362319 0.1577 BFGS: 330 10:50:47 -23.370018 0.1573 BFGS: 331 10:50:47 -23.377589 0.1569 BFGS: 332 10:50:47 -23.385032 0.1565 BFGS: 333 10:50:47 -23.392349 0.1560 BFGS: 334 10:50:47 -23.399541 0.1555 BFGS: 335 10:50:47 -23.406610 0.1550 BFGS: 336 10:50:47 -23.413555 0.1544 BFGS: 337 10:50:47 -23.420379 0.1538 BFGS: 338 10:50:47 -23.427083 0.1532 BFGS: 339 10:50:47 -23.433668 0.1526 BFGS: 340 10:50:47 -23.440135 0.1520 BFGS: 341 10:50:47 -23.446485 0.1513 BFGS: 342 10:50:47 -23.452719 0.1506 BFGS: 343 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1044 10:50:58 -23.973188 0.0036 BFGS: 1045 10:50:58 -23.973190 0.0049 BFGS: 1046 10:50:58 -23.973192 0.0073 BFGS: 1047 10:50:58 -23.973193 0.0051 BFGS: 1048 10:50:58 -23.973194 0.0077 BFGS: 1049 10:50:58 -23.973194 0.0045 BFGS: 1050 10:50:58 -23.973195 0.0042 BFGS: 1051 10:50:58 -23.973197 0.0037 BFGS: 1052 10:50:58 -23.973201 0.0039 BFGS: 1053 10:50:58 -23.973210 0.0049 BFGS: 1054 10:50:58 -23.973233 0.0065 BFGS: 1055 10:50:58 -23.973287 0.0053 BFGS: 1056 10:50:58 -23.973393 0.0109 BFGS: 1057 10:50:58 -23.973487 0.0123 BFGS: 1058 10:50:58 -23.973561 0.0088 BFGS: 1059 10:50:58 -23.973623 0.0070 BFGS: 1060 10:50:58 -23.973665 0.0021 BFGS: 1061 10:50:58 -23.973685 0.0067 BFGS: 1062 10:50:58 -23.973685 0.0140 BFGS: 1063 10:50:58 -23.973686 0.0019 BFGS: 1064 10:50:58 -23.973687 0.0013 BFGS: 1065 10:50:58 -23.973690 0.0059 BFGS: 1066 10:50:58 -23.973693 0.0079 BFGS: 1067 10:50:58 -23.973704 0.0076 BFGS: 1068 10:50:58 -23.973724 0.0046 BFGS: 1069 10:50:58 -23.973768 0.0041 BFGS: 1070 10:50:58 -23.973838 0.0044 BFGS: 1071 10:50:58 -23.973899 0.0028 BFGS: 1072 10:50:58 -23.973948 0.0028 BFGS: 1073 10:50:58 -23.974001 0.0151 BFGS: 1074 10:50:58 -23.974041 0.0025 BFGS: 1075 10:50:58 -23.974080 0.0022 BFGS: 1076 10:50:58 -23.974116 0.0022 BFGS: 1077 10:50:59 -23.974147 0.0025 BFGS: 1078 10:50:59 -23.974175 0.0029 BFGS: 1079 10:50:59 -23.974198 0.0037 BFGS: 1080 10:50:59 -23.974217 0.0039 BFGS: 1081 10:50:59 -23.974230 0.0068 BFGS: 1082 10:50:59 -23.974238 0.0035 BFGS: 1083 10:50:59 -23.974237 0.0323 BFGS: 1084 10:50:59 -23.974243 0.0076 BFGS: 1085 10:50:59 -23.974244 0.0065 BFGS: 1086 10:50:59 -23.974256 0.0069 BFGS: 1087 10:50:59 -23.974267 0.0212 BFGS: 1088 10:50:59 -23.974281 0.0230 BFGS: 1089 10:50:59 -23.974294 0.0087 BFGS: 1090 10:50:59 -23.974296 0.0143 BFGS: 1091 10:50:59 -23.974297 0.0093 BFGS: 1092 10:50:59 -23.974298 0.0087 BFGS: 1093 10:50:59 -23.974300 0.0083 BFGS: 1094 10:50:59 -23.974304 0.0086 BFGS: 1095 10:50:59 -23.974316 0.0101 BFGS: 1096 10:50:59 -23.974343 0.0131 BFGS: 1097 10:50:59 -23.974391 0.0164 BFGS: 1098 10:50:59 -23.974439 0.0181 BFGS: 1099 10:50:59 -23.974490 0.0190 BFGS: 1100 10:50:59 -23.974542 0.0194 BFGS: 1101 10:50:59 -23.974596 0.0194 BFGS: 1102 10:50:59 -23.974651 0.0191 BFGS: 1103 10:50:59 -23.974706 0.0186 BFGS: 1104 10:50:59 -23.974760 0.0179 BFGS: 1105 10:50:59 -23.974814 0.0171 BFGS: 1106 10:50:59 -23.974867 0.0162 BFGS: 1107 10:50:59 -23.974917 0.0153 BFGS: 1108 10:50:59 -23.974966 0.0143 BFGS: 1109 10:50:59 -23.975013 0.0134 BFGS: 1110 10:50:59 -23.975057 0.0125 BFGS: 1111 10:50:59 -23.975099 0.0116 BFGS: 1112 10:50:59 -23.975137 0.0107 BFGS: 1113 10:50:59 -23.975173 0.0098 BFGS: 1114 10:50:59 -23.975206 0.0090 BFGS: 1115 10:50:59 -23.975236 0.0083 BFGS: 1116 10:50:59 -23.975263 0.0076 BFGS: 1117 10:50:59 -23.975286 0.0069 BFGS: 1118 10:50:59 -23.975306 0.0062 BFGS: 1119 10:50:59 -23.975322 0.0055 BFGS: 1120 10:50:59 -23.975336 0.0049 BFGS: 1121 10:50:59 -23.975345 0.0042 BFGS: 1122 10:50:59 -23.975351 0.0034 BFGS: 1123 10:51:00 -23.975354 0.0024 BFGS: 1124 10:51:00 -23.975354 0.0019 BFGS: 1125 10:51:00 -23.975354 0.0023 BFGS: 1126 10:51:00 -23.975354 0.0077 BFGS: 1127 10:51:00 -23.975354 0.0012 BFGS: 1128 10:51:00 -23.975354 0.0011 BFGS: 1129 10:51:00 -23.975354 0.0008 BFGS: 1130 10:51:00 -23.975354 0.0010 BFGS: 1131 10:51:00 -23.975355 0.0014 BFGS: 1132 10:51:00 -23.975356 0.0016 BFGS: 1133 10:51:00 -23.975359 0.0016 BFGS: 1134 10:51:00 -23.975367 0.0008 BFGS: 1135 10:51:00 -23.975383 0.0039 BFGS: 1136 10:51:00 -23.975400 0.0053 BFGS: 1137 10:51:00 -23.975418 0.0035 BFGS: 1138 10:51:00 -23.975435 0.0010 BFGS: 1139 10:51:00 -23.975451 0.0064 BFGS: 1140 10:51:00 -23.975464 0.0117 BFGS: 1141 10:51:00 -23.975474 0.0149 BFGS: 1142 10:51:00 -23.975482 0.0151 BFGS: 1143 10:51:00 -23.975489 0.0133 BFGS: 1144 10:51:00 -23.975493 0.0092 BFGS: 1145 10:51:00 -23.975495 0.0062 BFGS: 1146 10:51:00 -23.975496 0.0023 BFGS: 1147 10:51:00 -23.975497 0.0033 BFGS: 1148 10:51:00 -23.975497 0.0098 BFGS: 1149 10:51:00 -23.975497 0.0004 BFGS: 1150 10:51:00 -23.975497 0.0004 BFGS: 1151 10:51:00 -23.975497 0.0003 BFGS: 1152 10:51:00 -23.975497 0.0002 BFGS: 1153 10:51:00 -23.975497 0.0004 BFGS: 1154 10:51:00 -23.975497 0.0005 BFGS: 1155 10:51:00 -23.975497 0.0005 BFGS: 1156 10:51:00 -23.975497 0.0006 BFGS: 1157 10:51:00 -23.975498 0.0007 BFGS: 1158 10:51:00 -23.975498 0.0007 BFGS: 1159 10:51:00 -23.975498 0.0008 BFGS: 1160 10:51:00 -23.975498 0.0009 BFGS: 1161 10:51:00 -23.975500 0.0011 BFGS: 1162 10:51:00 -23.975503 0.0013 BFGS: 1163 10:51:00 -23.975510 0.0018 BFGS: 1164 10:51:00 -23.975518 0.0024 BFGS: 1165 10:51:00 -23.975526 0.0029 BFGS: 1166 10:51:00 -23.975534 0.0034 BFGS: 1167 10:51:01 -23.975543 0.0038 BFGS: 1168 10:51:01 -23.975552 0.0042 BFGS: 1169 10:51:01 -23.975560 0.0044 BFGS: 1170 10:51:01 -23.975569 0.0046 BFGS: 1171 10:51:01 -23.975576 0.0046 BFGS: 1172 10:51:01 -23.975584 0.0046 BFGS: 1173 10:51:01 -23.975590 0.0044 BFGS: 1174 10:51:01 -23.975596 0.0042 BFGS: 1175 10:51:01 -23.975601 0.0036 BFGS: 1176 10:51:01 -23.975604 0.0031 BFGS: 1177 10:51:01 -23.975607 0.0019 BFGS: 1178 10:51:01 -23.975608 0.0014 BFGS: 1179 10:51:01 -23.975608 0.0006 BFGS: 1180 10:51:01 -23.975608 0.0007 BFGS: 1181 10:51:01 -23.975608 0.0001 BFGS: 1182 10:51:01 -23.975608 0.0000 BFGS: 1183 10:51:01 -23.975608 0.0000 BFGS: 1184 10:51:01 -23.975608 0.0000 BFGS: 1185 10:51:01 -23.975608 0.0000 BFGS: 1186 10:51:01 -23.975608 0.0000 BFGS: 1187 10:51:01 -23.975608 0.0000 BFGS: 1188 10:51:01 -23.975608 0.0000 Minimization converged after 1188 steps. Maximum force component: 8.159490213880814e-10 eV/Angstrom Maximum stress component: 4.469104571778026e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.33741252e-01 5.72655651e-03 1.38844255e-01] [3.33741252e-01 9.94273443e-01 6.38844255e-01] [8.33741252e-01 5.05726557e-01 1.38844255e-01] [8.33741252e-01 4.94273443e-01 6.38844255e-01] [8.15078227e-01 9.99423609e-01 3.96051728e-01] [8.15078227e-01 5.76391131e-04 8.96051728e-01] [3.15078227e-01 4.99423609e-01 3.96051728e-01] [3.15078227e-01 5.00576391e-01 8.96051728e-01] [6.45326703e-02 2.56311804e-01 1.77349010e-02] [6.45326703e-02 7.43688196e-01 5.17734901e-01] [5.64532670e-01 7.56311804e-01 1.77349010e-02] [5.64532670e-01 2.43688196e-01 5.17734901e-01] [8.22054557e-01 3.73438048e-03 1.44903810e-01] [8.22054557e-01 9.96265620e-01 6.44903810e-01] [3.22054557e-01 5.03734380e-01 1.44903810e-01] [3.22054557e-01 4.96265620e-01 6.44903810e-01] [6.90424615e-02 2.48277132e-01 5.13277364e-01] [6.90424615e-02 7.51722868e-01 1.32773640e-02] [5.69042462e-01 7.48277132e-01 5.13277364e-01] [5.69042462e-01 2.51722868e-01 1.32773640e-02] [5.97766445e-01 7.33654976e-01 2.74158848e-01] [5.97766445e-01 2.66345024e-01 7.74158848e-01] [9.77664449e-02 2.33654976e-01 2.74158848e-01] [9.77664449e-02 7.66345024e-01 7.74158848e-01] [6.56155809e-01 3.23732236e-01 3.03846332e-01] [6.56155809e-01 6.76267764e-01 8.03846332e-01] [1.56155809e-01 8.23732236e-01 3.03846332e-01] [1.56155809e-01 1.76267764e-01 8.03846332e-01] [5.76928577e-01 2.54920337e-01 2.69582762e-01] [5.76928577e-01 7.45079663e-01 7.69582762e-01] [7.69285772e-02 7.54920337e-01 2.69582762e-01] [7.69285772e-02 2.45079663e-01 7.69582762e-01]] cellpar = Cell([[9.41867930809489, 2.1985034662126494e-17, 1.1495343451781672], [4.328495168704248e-17, 11.400297935987576, 3.1650851055169467e-16], [-3.3319753915419756, 2.889109257570025e-16, 19.03327332327634]]) forces = [[ 7.95082943e-10 3.54013096e-10 5.73855431e-10] [ 7.95082943e-10 -3.54013096e-10 5.73855431e-10] [ 7.95082943e-10 3.54013096e-10 5.73855431e-10] [ 7.95082943e-10 -3.54013096e-10 5.73855431e-10] [ 6.27766532e-11 -8.74826392e-11 2.17456978e-10] [ 6.27766532e-11 8.74826392e-11 2.17456978e-10] [ 6.27766532e-11 -8.74826392e-11 2.17456978e-10] [ 6.27766532e-11 8.74826392e-11 2.17456978e-10] [ 8.15949021e-10 3.95018635e-11 -2.50367007e-10] [ 8.15949021e-10 -3.95018635e-11 -2.50367007e-10] [ 8.15949021e-10 3.95018635e-11 -2.50367007e-10] [ 8.15949021e-10 -3.95018635e-11 -2.50367007e-10] [-7.80363346e-10 -5.32818993e-10 -4.14736645e-10] [-7.80363346e-10 5.32818993e-10 -4.14736645e-10] [-7.80363346e-10 -5.32818993e-10 -4.14736645e-10] [-7.80363346e-10 5.32818993e-10 -4.14736645e-10] [-2.84152647e-10 2.24984068e-10 -1.99883438e-11] [-2.84152647e-10 -2.24984068e-10 -1.99883438e-11] [-2.84152647e-10 2.24984068e-10 -1.99883438e-11] [-2.84152647e-10 -2.24984068e-10 -1.99883438e-11] [-1.37437553e-10 -2.38156956e-10 -3.08632997e-10] [-1.37437553e-10 2.38156956e-10 -3.08632997e-10] [-1.37437553e-10 -2.38156956e-10 -3.08632997e-10] [-1.37437553e-10 2.38156956e-10 -3.08632997e-10] [-4.87160434e-10 -6.24945656e-10 1.90247617e-10] [-4.87160434e-10 6.24945656e-10 1.90247617e-10] [-4.87160434e-10 -6.24945656e-10 1.90247617e-10] [-4.87160434e-10 6.24945656e-10 1.90247617e-10] [ 1.53053714e-11 7.94189688e-10 1.21650507e-11] [ 1.53053714e-11 -7.94189688e-10 1.21650507e-11] [ 1.53053714e-11 7.94189688e-10 1.21650507e-11] [ 1.53053714e-11 -7.94189688e-10 1.21650507e-11]] stress = [-4.46910457e-12 4.10742306e-12 2.60368508e-12 -1.29031238e-29 4.45084523e-12 4.18584520e-29] energy per atom = -0.6677484060791937 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0