element(s): ['Cl', 'O', 'Si'] AFLOW prototype label: A10B7C6_mP46_11_2e4f_e3f_2e2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7563', '2.475589', '0.7582769', '98.816', '0.19403012', '0.57145016', '0.74889363', '0.35902376', '0.53724075', '0.67047348', '0.38564002', '0.78516938', '0.72089151', '0.65712505', '0.55849723', '0.60524415', '0.7121093', '0.68278682', '0.55699094', '0.18293184', '0.17063823', '0.55433948', '0.32258556', '0.037752184', '0.61806095', '0.87667334', '0.61345453', '0.68937514', '0.070603946', '0.37259895', '0.61362364', '0.052896425', '0.195936', '0.68921315', '0.23294664', '0.54960464', '0.62026729', '0.01168655', '0.2050228', '0.62233232', '0.12426548'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.42854984 0.25 0.19403012] [0.64097624 0.25 0.74889363] [0.2878907 0.60524415 0.55849723] [0.81706816 0.55699094 0.68278682] [0.67741444 0.55433948 0.17063823] [0.12332666 0.61806095 0.03775218] [0.32952652 0.25 0.53724075] [0.92939605 0.68937514 0.61345453] [0.94710357 0.61362364 0.37259895] [0.76705336 0.68921315 0.195936 ] [0.21483062 0.25 0.38564002] [0.34287495 0.25 0.72089151] [0.98831345 0.62026729 0.54960464] [0.87573452 0.62233232 0.2050228 ]] spacegroup = 11 cell = [[6.6397, 0, 0], [0, 21.677, 0], [1.3420062620352, 0, 8.6528497550032]] ========================================= Step Time Energy fmax BFGS: 0 13:21:32 -112.305318 8.2662 BFGS: 1 13:21:33 -119.877901 6.5599 BFGS: 2 13:21:33 -126.193275 4.6298 BFGS: 3 13:21:33 -131.592305 3.1986 BFGS: 4 13:21:33 -135.082761 2.6699 BFGS: 5 13:21:33 -137.633357 2.2514 BFGS: 6 13:21:33 -139.739666 1.9087 BFGS: 7 13:21:33 -141.559912 1.6520 BFGS: 8 13:21:33 -143.133864 1.4919 BFGS: 9 13:21:33 -144.474018 1.3855 BFGS: 10 13:21:33 -145.595326 1.2501 BFGS: 11 13:21:33 -146.514611 1.1344 BFGS: 12 13:21:33 -147.247583 1.0310 BFGS: 13 13:21:33 -147.818996 0.9219 BFGS: 14 13:21:33 -148.254175 0.8451 BFGS: 15 13:21:33 -148.579189 0.7555 BFGS: 16 13:21:33 -148.814966 0.6958 BFGS: 17 13:21:33 -148.991662 0.6921 BFGS: 18 13:21:34 -149.143195 0.7409 BFGS: 19 13:21:34 -149.289033 0.7700 BFGS: 20 13:21:34 -149.437433 0.7805 BFGS: 21 13:21:34 -149.591862 0.7744 BFGS: 22 13:21:34 -149.751193 0.7546 BFGS: 23 13:21:34 -149.913753 0.7230 BFGS: 24 13:21:34 -150.077774 0.6815 BFGS: 25 13:21:34 -150.240826 0.6319 BFGS: 26 13:21:34 -150.401616 0.5748 BFGS: 27 13:21:34 -150.558902 0.5117 BFGS: 28 13:21:34 -150.711047 0.4623 BFGS: 29 13:21:34 -150.856357 0.4745 BFGS: 30 13:21:34 -150.992752 0.4909 BFGS: 31 13:21:34 -151.118301 0.5106 BFGS: 32 13:21:34 -151.231943 0.5297 BFGS: 33 13:21:34 -151.334280 0.5456 BFGS: 34 13:21:34 -151.427436 0.5558 BFGS: 35 13:21:35 -151.514080 0.5598 BFGS: 36 13:21:35 -151.596465 0.5580 BFGS: 37 13:21:35 -151.676082 0.5518 BFGS: 38 13:21:35 -151.753751 0.5423 BFGS: 39 13:21:35 -151.829840 0.5306 BFGS: 40 13:21:35 -151.904449 0.5175 BFGS: 41 13:21:35 -151.977531 0.5035 BFGS: 42 13:21:35 -152.048961 0.4892 BFGS: 43 13:21:35 -152.118590 0.4749 BFGS: 44 13:21:36 -152.186260 0.4608 BFGS: 45 13:21:36 -152.251830 0.4473 BFGS: 46 13:21:36 -152.315181 0.4344 BFGS: 47 13:21:36 -152.376224 0.4225 BFGS: 48 13:21:36 -152.434897 0.4114 BFGS: 49 13:21:36 -152.491175 0.4013 BFGS: 50 13:21:36 -152.545063 0.3922 BFGS: 51 13:21:36 -152.596599 0.3840 BFGS: 52 13:21:37 -152.645852 0.3766 BFGS: 53 13:21:37 -152.692916 0.3700 BFGS: 54 13:21:37 -152.737908 0.3641 BFGS: 55 13:21:37 -152.780963 0.3587 BFGS: 56 13:21:37 -152.822228 0.3537 BFGS: 57 13:21:37 -152.861852 0.3490 BFGS: 58 13:21:37 -152.899986 0.3445 BFGS: 59 13:21:37 -152.936774 0.3401 BFGS: 60 13:21:37 -152.972353 0.3358 BFGS: 61 13:21:37 -153.006846 0.3315 BFGS: 62 13:21:37 -153.040369 0.3271 BFGS: 63 13:21:37 -153.073022 0.3228 BFGS: 64 13:21:37 -153.104894 0.3183 BFGS: 65 13:21:37 -153.136063 0.3138 BFGS: 66 13:21:38 -153.166595 0.3092 BFGS: 67 13:21:38 -153.196552 0.3045 BFGS: 68 13:21:38 -153.225981 0.2997 BFGS: 69 13:21:38 -153.254928 0.2948 BFGS: 70 13:21:38 -153.283429 0.2899 BFGS: 71 13:21:38 -153.311517 0.2849 BFGS: 72 13:21:38 -153.339220 0.2798 BFGS: 73 13:21:38 -153.366562 0.2747 BFGS: 74 13:21:38 -153.393563 0.2695 BFGS: 75 13:21:38 -153.420240 0.2643 BFGS: 76 13:21:38 -153.446609 0.2590 BFGS: 77 13:21:38 -153.472682 0.2537 BFGS: 78 13:21:38 -153.498470 0.2544 BFGS: 79 13:21:39 -153.523981 0.2597 BFGS: 80 13:21:39 -153.549224 0.2646 BFGS: 81 13:21:39 -153.574203 0.2691 BFGS: 82 13:21:39 -153.598923 0.2731 BFGS: 83 13:21:39 -153.623387 0.2766 BFGS: 84 13:21:39 -153.647598 0.2795 BFGS: 85 13:21:39 -153.671556 0.2819 BFGS: 86 13:21:39 -153.695262 0.2837 BFGS: 87 13:21:39 -153.718719 0.2849 BFGS: 88 13:21:39 -153.741926 0.2855 BFGS: 89 13:21:39 -153.764884 0.2856 BFGS: 90 13:21:39 -153.787595 0.2850 BFGS: 91 13:21:39 -153.810060 0.2839 BFGS: 92 13:21:40 -153.832283 0.2823 BFGS: 93 13:21:40 -153.854268 0.2801 BFGS: 94 13:21:40 -153.876018 0.2798 BFGS: 95 13:21:40 -153.897541 0.2811 BFGS: 96 13:21:40 -153.918843 0.2823 BFGS: 97 13:21:40 -153.939935 0.2834 BFGS: 98 13:21:40 -153.960827 0.2844 BFGS: 99 13:21:40 -153.981530 0.2852 BFGS: 100 13:21:40 -154.002059 0.2859 BFGS: 101 13:21:40 -154.022429 0.2865 BFGS: 102 13:21:40 -154.042657 0.2870 BFGS: 103 13:21:40 -154.062760 0.2874 BFGS: 104 13:21:40 -154.082758 0.2875 BFGS: 105 13:21:40 -154.102671 0.2876 BFGS: 106 13:21:41 -154.122521 0.2875 BFGS: 107 13:21:41 -154.142329 0.2873 BFGS: 108 13:21:41 -154.162118 0.2869 BFGS: 109 13:21:41 -154.181911 0.2863 BFGS: 110 13:21:41 -154.201730 0.2857 BFGS: 111 13:21:41 -154.221598 0.2848 BFGS: 112 13:21:41 -154.241538 0.2838 BFGS: 113 13:21:41 -154.261571 0.2826 BFGS: 114 13:21:41 -154.281718 0.2813 BFGS: 115 13:21:41 -154.301999 0.2798 BFGS: 116 13:21:41 -154.322434 0.2781 BFGS: 117 13:21:41 -154.343038 0.2762 BFGS: 118 13:21:41 -154.363830 0.2742 BFGS: 119 13:21:41 -154.384822 0.2720 BFGS: 120 13:21:41 -154.406027 0.2697 BFGS: 121 13:21:41 -154.427454 0.2671 BFGS: 122 13:21:41 -154.449113 0.2644 BFGS: 123 13:21:41 -154.471006 0.2615 BFGS: 124 13:21:41 -154.493138 0.2584 BFGS: 125 13:21:41 -154.515508 0.2552 BFGS: 126 13:21:41 -154.537982 0.2517 BFGS: 127 13:21:42 -154.560523 0.2482 BFGS: 128 13:21:42 -154.583123 0.2445 BFGS: 129 13:21:42 -154.605773 0.2407 BFGS: 130 13:21:42 -154.628458 0.2368 BFGS: 131 13:21:42 -154.651163 0.2327 BFGS: 132 13:21:42 -154.673868 0.2286 BFGS: 133 13:21:42 -154.696553 0.2243 BFGS: 134 13:21:42 -154.719193 0.2200 BFGS: 135 13:21:42 -154.741765 0.2155 BFGS: 136 13:21:42 -154.764241 0.2111 BFGS: 137 13:21:42 -154.786596 0.2065 BFGS: 138 13:21:42 -154.808801 0.2019 BFGS: 139 13:21:42 -154.830831 0.1973 BFGS: 140 13:21:42 -154.852659 0.1926 BFGS: 141 13:21:42 -154.874262 0.1880 BFGS: 142 13:21:42 -154.895617 0.1833 BFGS: 143 13:21:42 -154.916704 0.1810 BFGS: 144 13:21:42 -154.937507 0.1800 BFGS: 145 13:21:42 -154.958013 0.1787 BFGS: 146 13:21:42 -154.978215 0.1771 BFGS: 147 13:21:42 -154.998104 0.1753 BFGS: 148 13:21:42 -155.017683 0.1732 BFGS: 149 13:21:42 -155.036955 0.1709 BFGS: 150 13:21:42 -155.055983 0.1683 BFGS: 151 13:21:42 -155.074619 0.1656 BFGS: 152 13:21:43 -155.092836 0.1721 BFGS: 153 13:21:43 -155.110927 0.1766 BFGS: 154 13:21:43 -155.128596 0.1872 BFGS: 155 13:21:43 -155.146213 0.1920 BFGS: 156 13:21:43 -155.163499 0.1993 BFGS: 157 13:21:43 -155.180777 0.2029 BFGS: 158 13:21:43 -155.197817 0.2074 BFGS: 159 13:21:43 -155.214900 0.2094 BFGS: 160 13:21:43 -155.231831 0.2113 BFGS: 161 13:21:43 -155.248860 0.2117 BFGS: 162 13:21:43 -155.265812 0.2111 BFGS: 163 13:21:43 -155.282918 0.2097 BFGS: 164 13:21:43 -155.300014 0.2067 BFGS: 165 13:21:43 -155.317321 0.2035 BFGS: 166 13:21:43 -155.334681 0.1981 BFGS: 167 13:21:43 -155.352306 0.1932 BFGS: 168 13:21:43 -155.370048 0.1855 BFGS: 169 13:21:43 -155.388107 0.1790 BFGS: 170 13:21:43 -155.406411 0.1688 BFGS: 171 13:21:43 -155.425363 0.1746 BFGS: 172 13:21:43 -155.444513 0.1679 BFGS: 173 13:21:43 -155.463887 0.1693 BFGS: 174 13:21:43 -155.483912 0.1701 BFGS: 175 13:21:43 -155.503981 0.1698 BFGS: 176 13:21:43 -155.525059 0.1688 BFGS: 177 13:21:43 -155.545865 0.1665 BFGS: 178 13:21:43 -155.568385 0.1632 BFGS: 179 13:21:43 -155.589608 0.1584 BFGS: 180 13:21:43 -155.614275 0.1520 BFGS: 181 13:21:43 -155.634602 0.1515 BFGS: 182 13:21:43 -155.662407 0.1871 BFGS: 183 13:21:43 -155.678600 0.2107 BFGS: 184 13:21:43 -155.700733 0.2807 BFGS: 185 13:21:43 -155.725212 0.2656 BFGS: 186 13:21:43 -155.753092 0.2615 BFGS: 187 13:21:43 -155.779813 0.2237 BFGS: 188 13:21:43 -155.798639 0.2226 BFGS: 189 13:21:43 -155.813464 0.1840 BFGS: 190 13:21:44 -155.827687 0.1990 BFGS: 191 13:21:44 -155.842316 0.1899 BFGS: 192 13:21:44 -155.856464 0.1733 BFGS: 193 13:21:44 -155.870384 0.1426 BFGS: 194 13:21:44 -155.883791 0.1359 BFGS: 195 13:21:44 -155.896848 0.1421 BFGS: 196 13:21:44 -155.909473 0.1602 BFGS: 197 13:21:44 -155.921992 0.1642 BFGS: 198 13:21:44 -155.934834 0.1605 BFGS: 199 13:21:44 -155.947739 0.1687 BFGS: 200 13:21:44 -155.960431 0.1783 BFGS: 201 13:21:44 -155.977322 0.1981 BFGS: 202 13:21:44 -155.988548 0.1898 BFGS: 203 13:21:44 -155.999432 0.1846 BFGS: 204 13:21:44 -156.009667 0.2011 BFGS: 205 13:21:44 -156.018446 0.2119 BFGS: 206 13:21:44 -156.026113 0.2017 BFGS: 207 13:21:44 -156.033652 0.1931 BFGS: 208 13:21:44 -156.040975 0.1875 BFGS: 209 13:21:44 -156.048103 0.1801 BFGS: 210 13:21:44 -156.055011 0.1699 BFGS: 211 13:21:44 -156.061628 0.1584 BFGS: 212 13:21:44 -156.067948 0.1448 BFGS: 213 13:21:44 -156.073875 0.1311 BFGS: 214 13:21:44 -156.079416 0.1154 BFGS: 215 13:21:44 -156.084439 0.1007 BFGS: 216 13:21:44 -156.088980 0.0828 BFGS: 217 13:21:44 -156.092800 0.0704 BFGS: 218 13:21:44 -156.096146 0.0571 BFGS: 219 13:21:44 -156.097695 0.0600 BFGS: 220 13:21:44 -156.100193 0.0812 BFGS: 221 13:21:44 -156.102586 0.0553 BFGS: 222 13:21:44 -156.104985 0.0552 BFGS: 223 13:21:45 -156.107050 0.0550 BFGS: 224 13:21:45 -156.109129 0.0554 BFGS: 225 13:21:45 -156.111613 0.0572 BFGS: 226 13:21:45 -156.115378 0.0690 BFGS: 227 13:21:45 -156.119635 0.0785 BFGS: 228 13:21:45 -156.123806 0.0966 BFGS: 229 13:21:45 -156.126124 0.1044 BFGS: 230 13:21:45 -156.128106 0.0991 BFGS: 231 13:21:45 -156.129869 0.0865 BFGS: 232 13:21:45 -156.131493 0.0656 BFGS: 233 13:21:45 -156.132973 0.0591 BFGS: 234 13:21:45 -156.134478 0.0580 BFGS: 235 13:21:45 -156.135748 0.0571 BFGS: 236 13:21:45 -156.137959 0.0580 BFGS: 237 13:21:45 -156.139553 0.0568 BFGS: 238 13:21:45 -156.140874 0.0582 BFGS: 239 13:21:45 -156.141670 0.0589 BFGS: 240 13:21:45 -156.142446 0.0602 BFGS: 241 13:21:45 -156.143312 0.0603 BFGS: 242 13:21:45 -156.144554 0.0672 BFGS: 243 13:21:45 -156.146261 0.0697 BFGS: 244 13:21:45 -156.148567 0.0639 BFGS: 245 13:21:45 -156.151455 0.0576 BFGS: 246 13:21:45 -156.153979 0.0655 BFGS: 247 13:21:45 -156.155971 0.0754 BFGS: 248 13:21:45 -156.157788 0.0743 BFGS: 249 13:21:45 -156.159785 0.0623 BFGS: 250 13:21:45 -156.162392 0.0602 BFGS: 251 13:21:45 -156.165518 0.0822 BFGS: 252 13:21:45 -156.168073 0.0937 BFGS: 253 13:21:45 -156.170333 0.0938 BFGS: 254 13:21:45 -156.172596 0.0883 BFGS: 255 13:21:45 -156.174924 0.0851 BFGS: 256 13:21:45 -156.177327 0.0842 BFGS: 257 13:21:45 -156.179799 0.0829 BFGS: 258 13:21:45 -156.182326 0.0815 BFGS: 259 13:21:45 -156.184900 0.0799 BFGS: 260 13:21:45 -156.187513 0.0784 BFGS: 261 13:21:45 -156.190162 0.0768 BFGS: 262 13:21:45 -156.192843 0.0751 BFGS: 263 13:21:45 -156.195554 0.0750 BFGS: 264 13:21:45 -156.198231 0.0787 BFGS: 265 13:21:46 -156.200873 0.0808 BFGS: 266 13:21:46 -156.203483 0.0813 BFGS: 267 13:21:46 -156.206058 0.0801 BFGS: 268 13:21:46 -156.208589 0.0770 BFGS: 269 13:21:46 -156.211058 0.0783 BFGS: 270 13:21:46 -156.213448 0.0784 BFGS: 271 13:21:46 -156.215735 0.0763 BFGS: 272 13:21:46 -156.217898 0.0719 BFGS: 273 13:21:46 -156.219924 0.0649 BFGS: 274 13:21:46 -156.221823 0.0553 BFGS: 275 13:21:46 -156.223691 0.0566 BFGS: 276 13:21:46 -156.225760 0.0740 BFGS: 277 13:21:46 -156.228489 0.0872 BFGS: 278 13:21:46 -156.233977 0.1126 BFGS: 279 13:21:46 -156.242089 0.1505 BFGS: 280 13:21:46 -156.250324 0.1709 BFGS: 281 13:21:46 -156.256418 0.1751 BFGS: 282 13:21:46 -156.261605 0.1747 BFGS: 283 13:21:46 -156.266300 0.1726 BFGS: 284 13:21:46 -156.270692 0.1696 BFGS: 285 13:21:46 -156.274880 0.1662 BFGS: 286 13:21:46 -156.278921 0.1625 BFGS: 287 13:21:46 -156.282849 0.1586 BFGS: 288 13:21:46 -156.286687 0.1544 BFGS: 289 13:21:46 -156.290448 0.1500 BFGS: 290 13:21:46 -156.294141 0.1455 BFGS: 291 13:21:46 -156.297771 0.1408 BFGS: 292 13:21:47 -156.301342 0.1359 BFGS: 293 13:21:47 -156.304854 0.1308 BFGS: 294 13:21:47 -156.308308 0.1256 BFGS: 295 13:21:47 -156.311702 0.1202 BFGS: 296 13:21:47 -156.315002 0.1147 BFGS: 297 13:21:47 -156.318203 0.1090 BFGS: 298 13:21:47 -156.321307 0.1032 BFGS: 299 13:21:47 -156.324309 0.0972 BFGS: 300 13:21:47 -156.327210 0.0911 BFGS: 301 13:21:47 -156.330006 0.0848 BFGS: 302 13:21:47 -156.332694 0.0784 BFGS: 303 13:21:47 -156.335272 0.0718 BFGS: 304 13:21:47 -156.337737 0.0675 BFGS: 305 13:21:47 -156.340084 0.0676 BFGS: 306 13:21:47 -156.342311 0.0675 BFGS: 307 13:21:47 -156.344413 0.0672 BFGS: 308 13:21:47 -156.346389 0.0667 BFGS: 309 13:21:47 -156.348235 0.0660 BFGS: 310 13:21:47 -156.349949 0.0649 BFGS: 311 13:21:47 -156.351531 0.0636 BFGS: 312 13:21:47 -156.352983 0.0619 BFGS: 313 13:21:47 -156.354310 0.0599 BFGS: 314 13:21:47 -156.355525 0.0573 BFGS: 315 13:21:47 -156.356647 0.0542 BFGS: 316 13:21:47 -156.357714 0.0503 BFGS: 317 13:21:47 -156.358775 0.0460 BFGS: 318 13:21:47 -156.359921 0.0530 BFGS: 319 13:21:48 -156.361229 0.0586 BFGS: 320 13:21:48 -156.362865 0.0630 BFGS: 321 13:21:48 -156.364800 0.0636 BFGS: 322 13:21:48 -156.367438 0.0620 BFGS: 323 13:21:48 -156.369667 0.0514 BFGS: 324 13:21:48 -156.371173 0.0424 BFGS: 325 13:21:48 -156.372430 0.0431 BFGS: 326 13:21:48 -156.373437 0.0407 BFGS: 327 13:21:48 -156.374172 0.0403 BFGS: 328 13:21:48 -156.374694 0.0429 BFGS: 329 13:21:48 -156.375553 0.0412 BFGS: 330 13:21:48 -156.376964 0.0320 BFGS: 331 13:21:48 -156.378080 0.0301 BFGS: 332 13:21:48 -156.379083 0.0276 BFGS: 333 13:21:48 -156.379895 0.0233 BFGS: 334 13:21:48 -156.380579 0.0294 BFGS: 335 13:21:48 -156.382052 0.0354 BFGS: 336 13:21:48 -156.384333 0.0546 BFGS: 337 13:21:48 -156.387182 0.0596 BFGS: 338 13:21:48 -156.389794 0.0834 BFGS: 339 13:21:48 -156.391348 0.0814 BFGS: 340 13:21:49 -156.392590 0.0852 BFGS: 341 13:21:49 -156.393360 0.0589 BFGS: 342 13:21:49 -156.394245 0.0621 BFGS: 343 13:21:49 -156.395059 0.0497 BFGS: 344 13:21:49 -156.395974 0.0287 BFGS: 345 13:21:49 -156.396536 0.0277 BFGS: 346 13:21:49 -156.397316 0.0302 BFGS: 347 13:21:49 -156.398023 0.0486 BFGS: 348 13:21:49 -156.398753 0.0658 BFGS: 349 13:21:49 -156.399450 0.0681 BFGS: 350 13:21:49 -156.400157 0.0570 BFGS: 351 13:21:49 -156.400913 0.0443 BFGS: 352 13:21:49 -156.401880 0.0496 BFGS: 353 13:21:49 -156.403184 0.0556 BFGS: 354 13:21:49 -156.404877 0.0681 BFGS: 355 13:21:49 -156.406758 0.0789 BFGS: 356 13:21:49 -156.408733 0.0693 BFGS: 357 13:21:49 -156.410446 0.0469 BFGS: 358 13:21:49 -156.411006 0.0290 BFGS: 359 13:21:49 -156.411480 0.0223 BFGS: 360 13:21:49 -156.411784 0.0276 BFGS: 361 13:21:49 -156.412369 0.0355 BFGS: 362 13:21:49 -156.413127 0.0407 BFGS: 363 13:21:49 -156.414166 0.0428 BFGS: 364 13:21:49 -156.415540 0.0410 BFGS: 365 13:21:49 -156.417326 0.0359 BFGS: 366 13:21:49 -156.419022 0.0257 BFGS: 367 13:21:49 -156.419351 0.0183 BFGS: 368 13:21:49 -156.419510 0.0162 BFGS: 369 13:21:49 -156.419535 0.0154 BFGS: 370 13:21:50 -156.419604 0.0148 BFGS: 371 13:21:50 -156.419799 0.0138 BFGS: 372 13:21:50 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0.3308 BFGS: 636 13:21:56 -156.707722 0.3328 BFGS: 637 13:21:56 -156.709066 0.3346 BFGS: 638 13:21:56 -156.710394 0.3366 BFGS: 639 13:21:56 -156.711720 0.3382 BFGS: 640 13:21:56 -156.713032 0.3401 BFGS: 641 13:21:56 -156.714342 0.3417 BFGS: 642 13:21:56 -156.715640 0.3436 BFGS: 643 13:21:56 -156.716935 0.3450 BFGS: 644 13:21:56 -156.718219 0.3468 BFGS: 645 13:21:56 -156.719499 0.3481 BFGS: 646 13:21:56 -156.720771 0.3500 BFGS: 647 13:21:56 -156.722038 0.3511 BFGS: 648 13:21:56 -156.723297 0.3530 BFGS: 649 13:21:56 -156.724553 0.3540 BFGS: 650 13:21:56 -156.725800 0.3558 BFGS: 651 13:21:56 -156.727045 0.3568 BFGS: 652 13:21:56 -156.728280 0.3585 BFGS: 653 13:21:56 -156.729516 0.3594 BFGS: 654 13:21:56 -156.730739 0.3612 BFGS: 655 13:21:57 -156.731967 0.3619 BFGS: 656 13:21:57 -156.733179 0.3636 BFGS: 657 13:21:57 -156.734399 0.3643 BFGS: 658 13:21:57 -156.735602 0.3659 BFGS: 659 13:21:57 -156.736813 0.3667 BFGS: 660 13:21:57 -156.738010 0.3680 BFGS: 661 13:21:57 -156.739211 0.3690 BFGS: 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0.0038 BFGS: 1744 13:22:41 -157.357025 0.0041 BFGS: 1745 13:22:41 -157.357035 0.0032 BFGS: 1746 13:22:41 -157.357047 0.0037 BFGS: 1747 13:22:41 -157.357054 0.0024 BFGS: 1748 13:22:41 -157.357065 0.0036 BFGS: 1749 13:22:41 -157.357065 0.0023 BFGS: 1750 13:22:41 -157.357067 0.0027 BFGS: 1751 13:22:41 -157.357068 0.0050 BFGS: 1752 13:22:41 -157.357066 0.0013 BFGS: 1753 13:22:41 -157.357065 0.0022 BFGS: 1754 13:22:41 -157.357066 0.0013 BFGS: 1755 13:22:41 -157.357065 0.0010 BFGS: 1756 13:22:41 -157.357065 0.0016 BFGS: 1757 13:22:41 -157.357065 0.0019 BFGS: 1758 13:22:41 -157.357066 0.0021 BFGS: 1759 13:22:41 -157.357066 0.0019 BFGS: 1760 13:22:41 -157.357067 0.0017 BFGS: 1761 13:22:41 -157.357068 0.0014 BFGS: 1762 13:22:41 -157.357068 0.0012 BFGS: 1763 13:22:41 -157.357069 0.0011 BFGS: 1764 13:22:41 -157.357069 0.0013 BFGS: 1765 13:22:41 -157.357070 0.0015 BFGS: 1766 13:22:41 -157.357070 0.0018 BFGS: 1767 13:22:41 -157.357071 0.0020 BFGS: 1768 13:22:41 -157.357071 0.0022 BFGS: 1769 13:22:41 -157.357071 0.0024 BFGS: 1770 13:22:41 -157.357072 0.0024 BFGS: 1771 13:22:41 -157.357072 0.0025 BFGS: 1772 13:22:41 -157.357072 0.0025 BFGS: 1773 13:22:41 -157.357073 0.0026 BFGS: 1774 13:22:41 -157.357073 0.0025 BFGS: 1775 13:22:41 -157.357073 0.0025 BFGS: 1776 13:22:41 -157.357073 0.0024 BFGS: 1777 13:22:41 -157.357073 0.0024 BFGS: 1778 13:22:42 -157.357073 0.0022 BFGS: 1779 13:22:42 -157.357073 0.0022 BFGS: 1780 13:22:42 -157.357073 0.0020 BFGS: 1781 13:22:42 -157.357073 0.0020 BFGS: 1782 13:22:42 -157.357073 0.0018 BFGS: 1783 13:22:42 -157.357073 0.0018 BFGS: 1784 13:22:42 -157.357073 0.0016 BFGS: 1785 13:22:43 -157.357073 0.0016 BFGS: 1786 13:22:43 -157.357073 0.0014 BFGS: 1787 13:22:43 -157.357073 0.0014 BFGS: 1788 13:22:43 -157.357073 0.0012 BFGS: 1789 13:22:43 -157.357073 0.0012 BFGS: 1790 13:22:43 -157.357072 0.0010 BFGS: 1791 13:22:43 -157.357073 0.0010 BFGS: 1792 13:22:43 -157.357072 0.0008 BFGS: 1793 13:22:43 -157.357072 0.0009 BFGS: 1794 13:22:43 -157.357072 0.0007 BFGS: 1795 13:22:44 -157.357072 0.0007 BFGS: 1796 13:22:44 -157.357072 0.0006 BFGS: 1797 13:22:44 -157.357072 0.0006 BFGS: 1798 13:22:44 -157.357071 0.0004 BFGS: 1799 13:22:44 -157.357071 0.0004 BFGS: 1800 13:22:44 -157.357071 0.0003 BFGS: 1801 13:22:44 -157.357071 0.0004 BFGS: 1802 13:22:44 -157.357070 0.0002 BFGS: 1803 13:22:44 -157.357070 0.0003 BFGS: 1804 13:22:44 -157.357070 0.0002 BFGS: 1805 13:22:44 -157.357070 0.0003 BFGS: 1806 13:22:45 -157.357070 0.0002 BFGS: 1807 13:22:45 -157.357070 0.0002 BFGS: 1808 13:22:45 -157.357070 0.0002 BFGS: 1809 13:22:45 -157.357070 0.0002 BFGS: 1810 13:22:45 -157.357070 0.0002 BFGS: 1811 13:22:45 -157.357070 0.0003 BFGS: 1812 13:22:45 -157.357070 0.0001 BFGS: 1813 13:22:45 -157.357070 0.0003 BFGS: 1814 13:22:45 -157.357070 0.0001 BFGS: 1815 13:22:45 -157.357070 0.0000 BFGS: 1816 13:22:46 -157.357070 0.0000 BFGS: 1817 13:22:46 -157.357070 0.0001 BFGS: 1818 13:22:46 -157.357070 0.0001 BFGS: 1819 13:22:46 -157.357071 0.0001 BFGS: 1820 13:22:46 -157.357071 0.0001 BFGS: 1821 13:22:46 -157.357071 0.0000 BFGS: 1822 13:22:46 -157.357071 0.0000 BFGS: 1823 13:22:46 -157.357071 0.0000 BFGS: 1824 13:22:46 -157.357071 0.0000 BFGS: 1825 13:22:46 -157.357070 0.0000 BFGS: 1826 13:22:46 -157.357071 0.0001 BFGS: 1827 13:22:46 -157.357070 0.0000 BFGS: 1828 13:22:46 -157.357070 0.0000 BFGS: 1829 13:22:46 -157.357070 0.0000 BFGS: 1830 13:22:46 -157.357070 0.0000 BFGS: 1831 13:22:46 -157.357070 0.0000 BFGS: 1832 13:22:47 -157.357070 0.0000 BFGS: 1833 13:22:47 -157.357070 0.0000 BFGS: 1834 13:22:47 -157.357070 0.0000 BFGS: 1835 13:22:47 -157.357070 0.0000 BFGS: 1836 13:22:47 -157.357070 0.0000 BFGS: 1837 13:22:47 -157.357070 0.0000 BFGS: 1838 13:22:47 -157.357070 0.0000 BFGS: 1839 13:22:47 -157.357070 0.0000 BFGS: 1840 13:22:47 -157.357070 0.0000 BFGS: 1841 13:22:47 -157.357070 0.0000 BFGS: 1842 13:22:47 -157.357070 0.0000 BFGS: 1843 13:22:47 -157.357070 0.0000 BFGS: 1844 13:22:47 -157.357070 0.0000 BFGS: 1845 13:22:47 -157.357070 0.0000 BFGS: 1846 13:22:47 -157.357070 0.0000 BFGS: 1847 13:22:47 -157.357070 0.0000 BFGS: 1848 13:22:47 -157.357070 0.0000 BFGS: 1849 13:22:47 -157.357070 0.0000 BFGS: 1850 13:22:47 -157.357070 0.0000 BFGS: 1851 13:22:47 -157.357070 0.0000 BFGS: 1852 13:22:47 -157.357070 0.0000 BFGS: 1853 13:22:47 -157.357070 0.0000 BFGS: 1854 13:22:47 -157.357070 0.0000 BFGS: 1855 13:22:47 -157.357070 0.0000 BFGS: 1856 13:22:47 -157.357070 0.0000 BFGS: 1857 13:22:48 -157.357070 0.0000 BFGS: 1858 13:22:48 -157.357070 0.0000 BFGS: 1859 13:22:48 -157.357070 0.0000 BFGS: 1860 13:22:48 -157.357070 0.0000 BFGS: 1861 13:22:48 -157.357070 0.0000 BFGS: 1862 13:22:48 -157.357070 0.0000 BFGS: 1863 13:22:48 -157.357070 0.0000 BFGS: 1864 13:22:48 -157.357070 0.0000 BFGS: 1865 13:22:48 -157.357070 0.0000 BFGS: 1866 13:22:48 -157.357070 0.0000 BFGS: 1867 13:22:48 -157.357070 0.0000 BFGS: 1868 13:22:48 -157.357070 0.0000 BFGS: 1869 13:22:48 -157.357070 0.0000 BFGS: 1870 13:22:48 -157.357070 0.0000 BFGS: 1871 13:22:48 -157.357070 0.0000 BFGS: 1872 13:22:48 -157.357070 0.0000 BFGS: 1873 13:22:48 -157.357070 0.0000 BFGS: 1874 13:22:48 -157.357070 0.0000 BFGS: 1875 13:22:48 -157.357070 0.0000 BFGS: 1876 13:22:48 -157.357070 0.0000 BFGS: 1877 13:22:48 -157.357070 0.0000 BFGS: 1878 13:22:48 -157.357070 0.0000 BFGS: 1879 13:22:48 -157.357070 0.0000 BFGS: 1880 13:22:48 -157.357070 0.0000 BFGS: 1881 13:22:48 -157.357070 0.0000 BFGS: 1882 13:22:48 -157.357070 0.0000 BFGS: 1883 13:22:48 -157.357070 0.0000 BFGS: 1884 13:22:48 -157.357070 0.0000 BFGS: 1885 13:22:48 -157.357070 0.0000 BFGS: 1886 13:22:48 -157.357070 0.0000 BFGS: 1887 13:22:48 -157.357070 0.0000 BFGS: 1888 13:22:48 -157.357070 0.0000 BFGS: 1889 13:22:48 -157.357070 0.0000 BFGS: 1890 13:22:48 -157.357070 0.0000 BFGS: 1891 13:22:48 -157.357070 0.0000 BFGS: 1892 13:22:48 -157.357070 0.0000 BFGS: 1893 13:22:48 -157.357070 0.0000 BFGS: 1894 13:22:48 -157.357070 0.0000 BFGS: 1895 13:22:48 -157.357070 0.0000 BFGS: 1896 13:22:48 -157.357070 0.0000 BFGS: 1897 13:22:48 -157.357070 0.0000 BFGS: 1898 13:22:48 -157.357070 0.0000 BFGS: 1899 13:22:49 -157.357070 0.0000 BFGS: 1900 13:22:49 -157.357070 0.0000 BFGS: 1901 13:22:49 -157.357070 0.0000 BFGS: 1902 13:22:49 -157.357070 0.0000 BFGS: 1903 13:22:49 -157.357070 0.0000 BFGS: 1904 13:22:49 -157.357070 0.0000 BFGS: 1905 13:22:49 -157.357070 0.0000 BFGS: 1906 13:22:49 -157.357070 0.0000 BFGS: 1907 13:22:49 -157.357070 0.0000 BFGS: 1908 13:22:49 -157.357070 0.0000 BFGS: 1909 13:22:49 -157.357070 0.0000 BFGS: 1910 13:22:49 -157.357070 0.0000 BFGS: 1911 13:22:49 -157.357070 0.0000 BFGS: 1912 13:22:49 -157.357070 0.0000 BFGS: 1913 13:22:49 -157.357070 0.0000 BFGS: 1914 13:22:49 -157.357070 0.0000 BFGS: 1915 13:22:49 -157.357070 0.0000 BFGS: 1916 13:22:49 -157.357070 0.0000 BFGS: 1917 13:22:49 -157.357070 0.0000 BFGS: 1918 13:22:49 -157.357070 0.0000 BFGS: 1919 13:22:49 -157.357070 0.0000 BFGS: 1920 13:22:49 -157.357070 0.0000 BFGS: 1921 13:22:49 -157.357070 0.0000 BFGS: 1922 13:22:49 -157.357070 0.0000 BFGS: 1923 13:22:49 -157.357070 0.0000 BFGS: 1924 13:22:49 -157.357070 0.0000 BFGS: 1925 13:22:49 -157.357070 0.0000 BFGS: 1926 13:22:49 -157.357070 0.0000 BFGS: 1927 13:22:49 -157.357070 0.0000 BFGS: 1928 13:22:49 -157.357070 0.0000 BFGS: 1929 13:22:49 -157.357070 0.0000 BFGS: 1930 13:22:49 -157.357070 0.0000 BFGS: 1931 13:22:49 -157.357070 0.0000 BFGS: 1932 13:22:49 -157.357070 0.0000 BFGS: 1933 13:22:49 -157.357070 0.0000 BFGS: 1934 13:22:49 -157.357070 0.0000 BFGS: 1935 13:22:49 -157.357070 0.0000 BFGS: 1936 13:22:49 -157.357070 0.0000 BFGS: 1937 13:22:49 -157.357070 0.0000 BFGS: 1938 13:22:49 -157.357070 0.0000 BFGS: 1939 13:22:49 -157.357070 0.0000 BFGS: 1940 13:22:49 -157.357070 0.0000 Minimization converged after 1940 steps. Maximum force component: 7.83310915095736e-09 eV/Angstrom Maximum stress component: 1.4062311187300636e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', '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'] basis = [[0.73322929 0.25 0.73680367] [0.26677071 0.75 0.26319633] [0.36685708 0.25 0.54475921] [0.63314292 0.75 0.45524079] [0.63225374 0.66045249 0.67230249] [0.36774626 0.16045249 0.32769751] [0.36774626 0.33954751 0.32769751] [0.63225374 0.83954751 0.67230249] [0.8433467 0.48633756 0.64025394] [0.1566533 0.98633756 0.35974606] [0.1566533 0.51366244 0.35974606] [0.8433467 0.01366244 0.64025394] [0.62915266 0.58453733 0.48100382] [0.37084734 0.08453733 0.51899618] [0.37084734 0.41546267 0.51899618] [0.62915266 0.91546267 0.48100382] [0.00495874 0.63425135 0.81764392] [0.99504126 0.13425135 0.18235608] [0.99504126 0.36574865 0.18235608] [0.00495874 0.86574865 0.81764392] [0.03295765 0.25 0.45010451] [0.96704235 0.75 0.54989549] [0.2136453 0.69514886 0.60348381] [0.7863547 0.19514886 0.39651619] [0.7863547 0.30485114 0.39651619] [0.2136453 0.80485114 0.60348381] [0.07894261 0.61561469 0.53908145] [0.92105739 0.11561469 0.46091855] [0.92105739 0.38438531 0.46091855] [0.07894261 0.88438531 0.53908145] [0.18615517 0.69467643 0.44967221] [0.81384483 0.19467643 0.55032779] [0.81384483 0.30532357 0.55032779] [0.18615517 0.80532357 0.44967221] [0.91510485 0.25 0.39445092] [0.08489515 0.75 0.60554908] [0.93338193 0.25 0.52654658] [0.06661807 0.75 0.47345342] [0.17217041 0.63146443 0.59800411] [0.82782959 0.13146443 0.40199589] [0.82782959 0.36853557 0.40199589] [0.17217041 0.86853557 0.59800411] [0.15282058 0.63117562 0.46402047] [0.84717942 0.13117562 0.53597953] [0.84717942 0.36882438 0.53597953] [0.15282058 0.86882438 0.46402047]] cellpar = Cell([[6.839630326090763, 1.1810469697424576e-17, 0.9430449147840182], [3.2674437775516745e-17, 24.557779745106743, 3.443160901273118e-16], [2.5757913020100567, 1.4501872417907214e-16, 21.217740039628072]]) forces = [[-7.81423943e-11 -2.19986692e-27 4.18803706e-10] [ 7.81423943e-11 2.19986692e-27 -4.18803706e-10] [-3.82697180e-10 -7.46364479e-26 7.44932709e-10] [ 3.82697180e-10 7.46364479e-26 -7.44932709e-10] [-7.19794930e-10 -5.69628571e-10 1.42808753e-09] [ 7.19794930e-10 -5.69628571e-10 -1.42808753e-09] [ 7.19794930e-10 5.69628571e-10 -1.42808753e-09] [-7.19794930e-10 5.69628571e-10 1.42808753e-09] [-4.96457963e-11 2.07996603e-10 3.16646939e-10] [ 4.96457963e-11 2.07996603e-10 -3.16646939e-10] [ 4.96457963e-11 -2.07996603e-10 -3.16646939e-10] [-4.96457963e-11 -2.07996603e-10 3.16646939e-10] [ 5.44109791e-11 -7.56853234e-10 -1.85954740e-10] [-5.44109791e-11 -7.56853234e-10 1.85954740e-10] [-5.44109791e-11 7.56853234e-10 1.85954740e-10] [ 5.44109791e-11 7.56853234e-10 -1.85954740e-10] [ 6.86746779e-12 -1.45398040e-11 1.07120291e-10] [-6.86746779e-12 -1.45398040e-11 -1.07120291e-10] [-6.86746779e-12 1.45398040e-11 -1.07120291e-10] [ 6.86746779e-12 1.45398040e-11 1.07120291e-10] [ 5.19291397e-09 -1.51224622e-25 4.94762802e-10] [-5.19291397e-09 1.51224622e-25 -4.94762802e-10] [-2.21265482e-09 -4.07554109e-09 2.08963136e-09] [ 2.21265482e-09 -4.07554109e-09 -2.08963136e-09] [ 2.21265482e-09 4.07554109e-09 -2.08963136e-09] [-2.21265482e-09 4.07554109e-09 2.08963136e-09] [-1.71245803e-09 -3.66999349e-09 9.40929317e-10] [ 1.71245803e-09 -3.66999349e-09 -9.40929317e-10] [ 1.71245803e-09 3.66999349e-09 -9.40929317e-10] [-1.71245803e-09 3.66999349e-09 9.40929317e-10] [-9.06419474e-10 -4.06264100e-11 -1.86879743e-09] [ 9.06419474e-10 -4.06264100e-11 1.86879743e-09] [ 9.06419474e-10 4.06264100e-11 1.86879743e-09] [-9.06419474e-10 4.06264100e-11 -1.86879743e-09] [-7.78607820e-09 -3.25106735e-27 4.39339752e-10] [ 7.78607820e-09 3.25106735e-27 -4.39339752e-10] [-3.37101785e-09 -1.26662960e-27 2.11130724e-10] [ 3.37101785e-09 1.26662960e-27 -2.11130724e-10] [ 1.77418001e-09 7.83310915e-09 -1.28906915e-09] [-1.77418001e-09 7.83310915e-09 1.28906915e-09] [-1.77418001e-09 -7.83310915e-09 1.28906915e-09] [ 1.77418001e-09 -7.83310915e-09 -1.28906915e-09] [ 3.54170968e-10 4.44545613e-09 -2.47756595e-11] [-3.54170968e-10 4.44545613e-09 2.47756595e-11] [-3.54170968e-10 -4.44545613e-09 2.47756595e-11] [ 3.54170968e-10 -4.44545613e-09 -2.47756595e-11]] stress = [-9.17798616e-12 1.14088494e-11 -1.40623112e-11 2.30061886e-30 -1.26083026e-12 1.98061031e-28] energy per atom = -3.3692850577262177 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0