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 18:48:59 -112.305318 8.266178 BFGS: 1 18:48:59 -119.877901 6.559939 BFGS: 2 18:48:59 -126.193275 4.629825 BFGS: 3 18:49:00 -131.592305 3.198559 BFGS: 4 18:49:00 -135.082761 2.669916 BFGS: 5 18:49:01 -137.633357 2.251366 BFGS: 6 18:49:01 -139.739666 1.908722 BFGS: 7 18:49:02 -141.559912 1.651999 BFGS: 8 18:49:02 -143.133864 1.491865 BFGS: 9 18:49:03 -144.474018 1.385498 BFGS: 10 18:49:03 -145.595326 1.250057 BFGS: 11 18:49:03 -146.514611 1.134443 BFGS: 12 18:49:04 -147.247583 1.030966 BFGS: 13 18:49:04 -147.818996 0.921885 BFGS: 14 18:49:04 -148.254175 0.845141 BFGS: 15 18:49:04 -148.579188 0.755479 BFGS: 16 18:49:05 -148.814965 0.695821 BFGS: 17 18:49:05 -148.991662 0.692137 BFGS: 18 18:49:06 -149.143195 0.740861 BFGS: 19 18:49:06 -149.289032 0.770007 BFGS: 20 18:49:06 -149.437432 0.780450 BFGS: 21 18:49:06 -149.591862 0.774422 BFGS: 22 18:49:06 -149.751193 0.754567 BFGS: 23 18:49:07 -149.913752 0.723035 BFGS: 24 18:49:07 -150.077774 0.681548 BFGS: 25 18:49:08 -150.240825 0.631852 BFGS: 26 18:49:09 -150.401616 0.574792 BFGS: 27 18:49:09 -150.558902 0.511658 BFGS: 28 18:49:10 -150.711047 0.462271 BFGS: 29 18:49:10 -150.856357 0.474514 BFGS: 30 18:49:11 -150.992752 0.490914 BFGS: 31 18:49:11 -151.118301 0.510559 BFGS: 32 18:49:11 -151.231943 0.529657 BFGS: 33 18:49:13 -151.334280 0.545648 BFGS: 34 18:49:14 -151.427436 0.555762 BFGS: 35 18:49:15 -151.514079 0.559756 BFGS: 36 18:49:16 -151.596465 0.557971 BFGS: 37 18:49:16 -151.676082 0.551808 BFGS: 38 18:49:16 -151.753751 0.542324 BFGS: 39 18:49:17 -151.829840 0.530647 BFGS: 40 18:49:17 -151.904449 0.517494 BFGS: 41 18:49:18 -151.977531 0.503531 BFGS: 42 18:49:19 -152.048961 0.489184 BFGS: 43 18:49:20 -152.118590 0.474851 BFGS: 44 18:49:21 -152.186260 0.460798 BFGS: 45 18:49:21 -152.251830 0.447273 BFGS: 46 18:49:21 -152.315181 0.434443 BFGS: 47 18:49:22 -152.376224 0.422454 BFGS: 48 18:49:22 -152.434897 0.411386 BFGS: 49 18:49:23 -152.491175 0.401289 BFGS: 50 18:49:23 -152.545063 0.392159 BFGS: 51 18:49:24 -152.596599 0.383962 BFGS: 52 18:49:24 -152.645852 0.376621 BFGS: 53 18:49:25 -152.692916 0.370040 BFGS: 54 18:49:25 -152.737908 0.364102 BFGS: 55 18:49:26 -152.780964 0.358690 BFGS: 56 18:49:26 -152.822228 0.353685 BFGS: 57 18:49:27 -152.861852 0.348979 BFGS: 58 18:49:27 -152.899986 0.344476 BFGS: 59 18:49:28 -152.936773 0.340099 BFGS: 60 18:49:30 -152.972352 0.335782 BFGS: 61 18:49:30 -153.006846 0.331477 BFGS: 62 18:49:31 -153.040369 0.327149 BFGS: 63 18:49:31 -153.073022 0.322769 BFGS: 64 18:49:32 -153.104894 0.318318 BFGS: 65 18:49:32 -153.136062 0.313790 BFGS: 66 18:49:33 -153.166595 0.309177 BFGS: 67 18:49:34 -153.196551 0.304480 BFGS: 68 18:49:35 -153.225980 0.299698 BFGS: 69 18:49:35 -153.254927 0.294836 BFGS: 70 18:49:36 -153.283428 0.289898 BFGS: 71 18:49:36 -153.311516 0.284889 BFGS: 72 18:49:37 -153.339219 0.279815 BFGS: 73 18:49:37 -153.366562 0.274688 BFGS: 74 18:49:38 -153.393563 0.269499 BFGS: 75 18:49:38 -153.420240 0.264271 BFGS: 76 18:49:39 -153.446609 0.258995 BFGS: 77 18:49:39 -153.472682 0.253693 BFGS: 78 18:49:40 -153.498470 0.254417 BFGS: 79 18:49:40 -153.523981 0.259725 BFGS: 80 18:49:41 -153.549224 0.264644 BFGS: 81 18:49:41 -153.574203 0.269113 BFGS: 82 18:49:42 -153.598923 0.273101 BFGS: 83 18:49:42 -153.623387 0.276573 BFGS: 84 18:49:43 -153.647597 0.279505 BFGS: 85 18:49:44 -153.671555 0.281877 BFGS: 86 18:49:44 -153.695262 0.283673 BFGS: 87 18:49:45 -153.718718 0.284888 BFGS: 88 18:49:46 -153.741925 0.285516 BFGS: 89 18:49:47 -153.764883 0.285562 BFGS: 90 18:49:47 -153.787594 0.285033 BFGS: 91 18:49:48 -153.810060 0.283940 BFGS: 92 18:49:49 -153.832283 0.282301 BFGS: 93 18:49:49 -153.854267 0.280138 BFGS: 94 18:49:50 -153.876018 0.279767 BFGS: 95 18:49:51 -153.897540 0.281079 BFGS: 96 18:49:52 -153.918843 0.282284 BFGS: 97 18:49:52 -153.939935 0.283379 BFGS: 98 18:49:53 -153.960827 0.284355 BFGS: 99 18:49:53 -153.981530 0.285213 BFGS: 100 18:49:54 -154.002059 0.285943 BFGS: 101 18:49:55 -154.022429 0.286547 BFGS: 102 18:49:56 -154.042657 0.287017 BFGS: 103 18:49:56 -154.062760 0.287353 BFGS: 104 18:49:57 -154.082758 0.287549 BFGS: 105 18:49:57 -154.102671 0.287605 BFGS: 106 18:49:58 -154.122521 0.287514 BFGS: 107 18:49:58 -154.142329 0.287276 BFGS: 108 18:49:59 -154.162118 0.286888 BFGS: 109 18:50:00 -154.181910 0.286347 BFGS: 110 18:50:00 -154.201729 0.285651 BFGS: 111 18:50:02 -154.221598 0.284797 BFGS: 112 18:50:03 -154.241538 0.283784 BFGS: 113 18:50:03 -154.261571 0.282609 BFGS: 114 18:50:04 -154.281718 0.281268 BFGS: 115 18:50:05 -154.301999 0.279762 BFGS: 116 18:50:05 -154.322434 0.278086 BFGS: 117 18:50:06 -154.343038 0.276240 BFGS: 118 18:50:06 -154.363830 0.274219 BFGS: 119 18:50:07 -154.384822 0.272026 BFGS: 120 18:50:07 -154.406027 0.269656 BFGS: 121 18:50:07 -154.427454 0.267111 BFGS: 122 18:50:08 -154.449112 0.264387 BFGS: 123 18:50:08 -154.471006 0.261487 BFGS: 124 18:50:09 -154.493138 0.258409 BFGS: 125 18:50:09 -154.515508 0.255156 BFGS: 126 18:50:10 -154.537982 0.251749 BFGS: 127 18:50:11 -154.560523 0.248201 BFGS: 128 18:50:11 -154.583123 0.244515 BFGS: 129 18:50:12 -154.605773 0.240702 BFGS: 130 18:50:12 -154.628459 0.236765 BFGS: 131 18:50:13 -154.651163 0.232715 BFGS: 132 18:50:13 -154.673869 0.228558 BFGS: 133 18:50:14 -154.696553 0.224303 BFGS: 134 18:50:15 -154.719194 0.219969 BFGS: 135 18:50:15 -154.741765 0.215542 BFGS: 136 18:50:16 -154.764242 0.211061 BFGS: 137 18:50:17 -154.786596 0.206511 BFGS: 138 18:50:17 -154.808802 0.201926 BFGS: 139 18:50:18 -154.830832 0.197294 BFGS: 140 18:50:18 -154.852661 0.192649 BFGS: 141 18:50:19 -154.874263 0.187978 BFGS: 142 18:50:20 -154.895619 0.183314 BFGS: 143 18:50:20 -154.916706 0.181002 BFGS: 144 18:50:21 -154.937509 0.179959 BFGS: 145 18:50:22 -154.958015 0.178652 BFGS: 146 18:50:22 -154.978216 0.177083 BFGS: 147 18:50:22 -154.998105 0.175259 BFGS: 148 18:50:23 -155.017685 0.173187 BFGS: 149 18:50:23 -155.036956 0.170877 BFGS: 150 18:50:24 -155.055984 0.168342 BFGS: 151 18:50:24 -155.074620 0.165621 BFGS: 152 18:50:26 -155.092836 0.172129 BFGS: 153 18:50:27 -155.110928 0.176592 BFGS: 154 18:50:28 -155.128597 0.187238 BFGS: 155 18:50:29 -155.146214 0.191963 BFGS: 156 18:50:29 -155.163500 0.199280 BFGS: 157 18:50:30 -155.180777 0.202885 BFGS: 158 18:50:31 -155.197818 0.207391 BFGS: 159 18:50:32 -155.214901 0.209447 BFGS: 160 18:50:32 -155.231831 0.211346 BFGS: 161 18:50:34 -155.248860 0.211689 BFGS: 162 18:50:34 -155.265811 0.211095 BFGS: 163 18:50:35 -155.282918 0.209674 BFGS: 164 18:50:36 -155.300014 0.206665 BFGS: 165 18:50:37 -155.317321 0.203493 BFGS: 166 18:50:38 -155.334680 0.198117 BFGS: 167 18:50:39 -155.352305 0.193238 BFGS: 168 18:50:40 -155.370047 0.185509 BFGS: 169 18:50:40 -155.388105 0.178976 BFGS: 170 18:50:41 -155.406409 0.168787 BFGS: 171 18:50:41 -155.425362 0.174630 BFGS: 172 18:50:42 -155.444512 0.167865 BFGS: 173 18:50:43 -155.463885 0.169278 BFGS: 174 18:50:44 -155.483911 0.170141 BFGS: 175 18:50:44 -155.503979 0.169825 BFGS: 176 18:50:45 -155.525058 0.168843 BFGS: 177 18:50:45 -155.545862 0.166452 BFGS: 178 18:50:45 -155.568382 0.163169 BFGS: 179 18:50:46 -155.589607 0.158364 BFGS: 180 18:50:46 -155.614271 0.151951 BFGS: 181 18:50:47 -155.634610 0.151510 BFGS: 182 18:50:47 -155.662418 0.187279 BFGS: 183 18:50:47 -155.678596 0.210690 BFGS: 184 18:50:48 -155.700722 0.280729 BFGS: 185 18:50:48 -155.725186 0.265240 BFGS: 186 18:50:49 -155.753069 0.261920 BFGS: 187 18:50:49 -155.779780 0.222831 BFGS: 188 18:50:49 -155.798581 0.223786 BFGS: 189 18:50:50 -155.813433 0.184051 BFGS: 190 18:50:50 -155.827658 0.198960 BFGS: 191 18:50:50 -155.842303 0.189929 BFGS: 192 18:50:51 -155.856461 0.173170 BFGS: 193 18:50:51 -155.870387 0.142555 BFGS: 194 18:50:51 -155.883795 0.135765 BFGS: 195 18:50:53 -155.896853 0.142180 BFGS: 196 18:50:54 -155.909475 0.160316 BFGS: 197 18:50:54 -155.921992 0.164199 BFGS: 198 18:50:55 -155.934830 0.160477 BFGS: 199 18:50:55 -155.947740 0.168806 BFGS: 200 18:50:56 -155.960426 0.178250 BFGS: 201 18:50:57 -155.977323 0.198113 BFGS: 202 18:50:57 -155.988539 0.189899 BFGS: 203 18:50:58 -155.999419 0.184758 BFGS: 204 18:50:59 -156.009660 0.201017 BFGS: 205 18:50:59 -156.018436 0.211606 BFGS: 206 18:51:00 -156.026106 0.201319 BFGS: 207 18:51:00 -156.033645 0.192690 BFGS: 208 18:51:02 -156.040968 0.187410 BFGS: 209 18:51:03 -156.048096 0.180036 BFGS: 210 18:51:03 -156.055003 0.169841 BFGS: 211 18:51:04 -156.061619 0.158418 BFGS: 212 18:51:05 -156.067938 0.144831 BFGS: 213 18:51:05 -156.073865 0.131175 BFGS: 214 18:51:06 -156.079405 0.115418 BFGS: 215 18:51:07 -156.084428 0.100820 BFGS: 216 18:51:08 -156.088970 0.082918 BFGS: 217 18:51:09 -156.092791 0.070484 BFGS: 218 18:51:09 -156.096138 0.057150 BFGS: 219 18:51:10 -156.097692 0.059949 BFGS: 220 18:51:10 -156.100186 0.080971 BFGS: 221 18:51:10 -156.102580 0.055274 BFGS: 222 18:51:11 -156.104981 0.055169 BFGS: 223 18:51:11 -156.107047 0.055027 BFGS: 224 18:51:11 -156.109125 0.055425 BFGS: 225 18:51:12 -156.111608 0.057286 BFGS: 226 18:51:13 -156.115367 0.068732 BFGS: 227 18:51:15 -156.119623 0.078443 BFGS: 228 18:51:16 -156.123803 0.096640 BFGS: 229 18:51:17 -156.126120 0.104513 BFGS: 230 18:51:18 -156.128101 0.099275 BFGS: 231 18:51:19 -156.129864 0.086676 BFGS: 232 18:51:21 -156.131489 0.065746 BFGS: 233 18:51:22 -156.132971 0.059096 BFGS: 234 18:51:23 -156.134477 0.057972 BFGS: 235 18:51:23 -156.135746 0.057119 BFGS: 236 18:51:24 -156.137957 0.057963 BFGS: 237 18:51:25 -156.139552 0.056819 BFGS: 238 18:51:26 -156.140875 0.058183 BFGS: 239 18:51:26 -156.141670 0.058854 BFGS: 240 18:51:27 -156.142447 0.060201 BFGS: 241 18:51:27 -156.143310 0.060264 BFGS: 242 18:51:28 -156.144551 0.067197 BFGS: 243 18:51:29 -156.146256 0.069633 BFGS: 244 18:51:29 -156.148561 0.063914 BFGS: 245 18:51:30 -156.151448 0.057579 BFGS: 246 18:51:30 -156.153974 0.065375 BFGS: 247 18:51:31 -156.155966 0.075381 BFGS: 248 18:51:31 -156.157784 0.074375 BFGS: 249 18:51:32 -156.159776 0.062395 BFGS: 250 18:51:33 -156.162386 0.060151 BFGS: 251 18:51:34 -156.165512 0.082002 BFGS: 252 18:51:34 -156.168073 0.093619 BFGS: 253 18:51:35 -156.170334 0.093823 BFGS: 254 18:51:36 -156.172595 0.088340 BFGS: 255 18:51:37 -156.174921 0.085095 BFGS: 256 18:51:37 -156.177322 0.084182 BFGS: 257 18:51:39 -156.179790 0.082910 BFGS: 258 18:51:40 -156.182315 0.081474 BFGS: 259 18:51:40 -156.184887 0.079951 BFGS: 260 18:51:41 -156.187498 0.078393 BFGS: 261 18:51:42 -156.190144 0.076791 BFGS: 262 18:51:43 -156.192823 0.075103 BFGS: 263 18:51:43 -156.195533 0.074852 BFGS: 264 18:51:44 -156.198212 0.078507 BFGS: 265 18:51:45 -156.200855 0.080664 BFGS: 266 18:51:45 -156.203465 0.081201 BFGS: 267 18:51:46 -156.206039 0.080009 BFGS: 268 18:51:46 -156.208569 0.076977 BFGS: 269 18:51:48 -156.211038 0.078266 BFGS: 270 18:51:49 -156.213426 0.078365 BFGS: 271 18:51:50 -156.215713 0.076318 BFGS: 272 18:51:51 -156.217876 0.071929 BFGS: 273 18:51:51 -156.219901 0.064998 BFGS: 274 18:51:52 -156.221801 0.055505 BFGS: 275 18:51:53 -156.223668 0.056289 BFGS: 276 18:51:54 -156.225741 0.073780 BFGS: 277 18:51:54 -156.228444 0.086991 BFGS: 278 18:51:55 -156.233912 0.112213 BFGS: 279 18:51:55 -156.241969 0.149798 BFGS: 280 18:51:56 -156.250270 0.170759 BFGS: 281 18:51:57 -156.256385 0.175078 BFGS: 282 18:51:57 -156.261582 0.174697 BFGS: 283 18:51:58 -156.266283 0.172610 BFGS: 284 18:52:00 -156.270678 0.169702 BFGS: 285 18:52:00 -156.274867 0.166320 BFGS: 286 18:52:01 -156.278910 0.162610 BFGS: 287 18:52:02 -156.282839 0.158647 BFGS: 288 18:52:03 -156.286677 0.154472 BFGS: 289 18:52:03 -156.290439 0.150108 BFGS: 290 18:52:04 -156.294132 0.145570 BFGS: 291 18:52:04 -156.297762 0.140862 BFGS: 292 18:52:05 -156.301333 0.135983 BFGS: 293 18:52:07 -156.304846 0.130936 BFGS: 294 18:52:08 -156.308299 0.125714 BFGS: 295 18:52:09 -156.311694 0.120307 BFGS: 296 18:52:10 -156.314992 0.114763 BFGS: 297 18:52:11 -156.318193 0.109084 BFGS: 298 18:52:12 -156.321295 0.103267 BFGS: 299 18:52:13 -156.324297 0.097296 BFGS: 300 18:52:14 -156.327197 0.091184 BFGS: 301 18:52:14 -156.329992 0.084920 BFGS: 302 18:52:14 -156.332680 0.078498 BFGS: 303 18:52:15 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-157.355050 0.013910 BFGS: 9861 19:57:29 -157.355068 0.014048 BFGS: 9862 19:57:29 -157.355044 0.012583 BFGS: 9863 19:57:29 -157.355068 0.015338 BFGS: 9864 19:57:29 -157.355035 0.010919 BFGS: 9865 19:57:30 -157.355079 0.017818 BFGS: 9866 19:57:30 -157.355013 0.008826 BFGS: 9867 19:57:30 -157.355081 0.018733 BFGS: 9868 19:57:31 -157.355022 0.010524 BFGS: 9869 19:57:31 -157.355081 0.018041 BFGS: 9870 19:57:32 -157.355020 0.010093 BFGS: 9871 19:57:32 -157.355079 0.017782 BFGS: 9872 19:57:32 -157.354992 0.008741 BFGS: 9873 19:57:33 -157.355075 0.016014 BFGS: 9874 19:57:33 -157.355035 0.012113 BFGS: 9875 19:57:33 -157.355079 0.017272 BFGS: 9876 19:57:33 -157.355012 0.010271 BFGS: 9877 19:57:33 -157.355073 0.017756 BFGS: 9878 19:57:34 -157.355013 0.009645 BFGS: 9879 19:57:34 -157.355076 0.018678 BFGS: 9880 19:57:34 -157.355024 0.009797 BFGS: 9881 19:57:35 -157.355063 0.018521 BFGS: 9882 19:57:35 -157.355040 0.011221 BFGS: 9883 19:57:35 -157.355069 0.016724 BFGS: 9884 19:57:35 -157.355030 0.011296 BFGS: 9885 19:57:35 -157.355077 0.017396 BFGS: 9886 19:57:35 -157.355022 0.010468 BFGS: 9887 19:57:35 -157.355068 0.016277 BFGS: 9888 19:57:35 -157.355027 0.009674 BFGS: 9889 19:57:35 -157.355081 0.018848 BFGS: 9890 19:57:35 -157.355028 0.010285 BFGS: 9891 19:57:35 -157.355069 0.018092 BFGS: 9892 19:57:35 -157.355022 0.009739 BFGS: 9893 19:57:35 -157.355077 0.017997 BFGS: 9894 19:57:35 -157.355015 0.008854 BFGS: 9895 19:57:36 -157.355073 0.017292 BFGS: 9896 19:57:36 -157.355016 0.008511 BFGS: 9897 19:57:36 -157.355079 0.016967 BFGS: 9898 19:57:36 -157.355054 0.013324 BFGS: 9899 19:57:37 -157.355066 0.014450 BFGS: 9900 19:57:37 -157.355049 0.012977 BFGS: 9901 19:57:37 -157.355070 0.015246 BFGS: 9902 19:57:38 -157.355041 0.012150 BFGS: 9903 19:57:38 -157.355075 0.015830 BFGS: 9904 19:57:38 -157.355027 0.010837 BFGS: 9905 19:57:39 -157.355078 0.017646 BFGS: 9906 19:57:39 -157.355022 0.012705 BFGS: 9907 19:57:39 -157.355073 0.019437 BFGS: 9908 19:57:39 -157.355021 0.009916 BFGS: 9909 19:57:40 -157.355077 0.017504 BFGS: 9910 19:57:40 -157.355006 0.010327 BFGS: 9911 19:57:40 -157.355075 0.017483 BFGS: 9912 19:57:40 -157.355016 0.010115 BFGS: 9913 19:57:40 -157.355079 0.017046 BFGS: 9914 19:57:40 -157.355022 0.010863 BFGS: 9915 19:57:40 -157.355081 0.018168 BFGS: 9916 19:57:41 -157.355022 0.010948 BFGS: 9917 19:57:41 -157.355069 0.019453 BFGS: 9918 19:57:41 -157.355036 0.011769 BFGS: 9919 19:57:41 -157.355073 0.016080 BFGS: 9920 19:57:41 -157.355030 0.011345 BFGS: 9921 19:57:41 -157.355080 0.017381 BFGS: 9922 19:57:42 -157.355018 0.010092 BFGS: 9923 19:57:42 -157.355078 0.017596 BFGS: 9924 19:57:42 -157.355015 0.009612 BFGS: 9925 19:57:42 -157.355071 0.018685 BFGS: 9926 19:57:42 -157.354991 0.008479 BFGS: 9927 19:57:42 -157.355070 0.016324 BFGS: 9928 19:57:42 -157.355030 0.010795 BFGS: 9929 19:57:42 -157.355075 0.017245 BFGS: 9930 19:57:43 -157.355010 0.009806 BFGS: 9931 19:57:43 -157.355074 0.016702 BFGS: 9932 19:57:43 -157.355020 0.010365 BFGS: 9933 19:57:43 -157.355079 0.018051 BFGS: 9934 19:57:43 -157.355014 0.009805 BFGS: 9935 19:57:43 -157.355077 0.016697 BFGS: 9936 19:57:43 -157.355019 0.010966 BFGS: 9937 19:57:43 -157.355081 0.017806 BFGS: 9938 19:57:43 -157.355021 0.010490 BFGS: 9939 19:57:44 -157.355077 0.017067 BFGS: 9940 19:57:44 -157.355013 0.010583 BFGS: 9941 19:57:44 -157.355078 0.018350 BFGS: 9942 19:57:44 -157.355020 0.010245 BFGS: 9943 19:57:44 -157.355071 0.018848 BFGS: 9944 19:57:44 -157.355002 0.008702 BFGS: 9945 19:57:44 -157.355071 0.015914 BFGS: 9946 19:57:44 -157.355037 0.011710 BFGS: 9947 19:57:44 -157.355069 0.016277 BFGS: 9948 19:57:44 -157.355024 0.010467 BFGS: 9949 19:57:45 -157.355070 0.014359 BFGS: 9950 19:57:45 -157.355046 0.013136 BFGS: 9951 19:57:45 -157.355070 0.015272 BFGS: 9952 19:57:45 -157.355035 0.011582 BFGS: 9953 19:57:45 -157.355076 0.016512 BFGS: 9954 19:57:45 -157.355021 0.012440 BFGS: 9955 19:57:45 -157.355079 0.017521 BFGS: 9956 19:57:45 -157.355021 0.010086 BFGS: 9957 19:57:45 -157.355080 0.017525 BFGS: 9958 19:57:45 -157.355026 0.011006 BFGS: 9959 19:57:46 -157.355079 0.017154 BFGS: 9960 19:57:46 -157.355028 0.010880 BFGS: 9961 19:57:46 -157.355077 0.019251 BFGS: 9962 19:57:46 -157.355030 0.011230 BFGS: 9963 19:57:46 -157.355076 0.018217 BFGS: 9964 19:57:46 -157.355026 0.011177 BFGS: 9965 19:57:46 -157.355074 0.018726 BFGS: 9966 19:57:46 -157.355032 0.010661 BFGS: 9967 19:57:46 -157.355075 0.018189 BFGS: 9968 19:57:46 -157.355022 0.010454 BFGS: 9969 19:57:47 -157.355078 0.017453 BFGS: 9970 19:57:47 -157.355022 0.010747 BFGS: 9971 19:57:47 -157.355076 0.017809 BFGS: 9972 19:57:47 -157.355024 0.010815 BFGS: 9973 19:57:47 -157.355079 0.017886 BFGS: 9974 19:57:47 -157.355025 0.011122 BFGS: 9975 19:57:47 -157.355072 0.017386 BFGS: 9976 19:57:47 -157.355025 0.010081 BFGS: 9977 19:57:47 -157.355080 0.017607 BFGS: 9978 19:57:47 -157.355023 0.010847 BFGS: 9979 19:57:48 -157.355078 0.017286 BFGS: 9980 19:57:48 -157.355023 0.010963 BFGS: 9981 19:57:48 -157.355079 0.017917 BFGS: 9982 19:57:48 -157.355022 0.010258 BFGS: 9983 19:57:48 -157.355078 0.018046 BFGS: 9984 19:57:48 -157.355023 0.010667 BFGS: 9985 19:57:48 -157.355080 0.017952 BFGS: 9986 19:57:48 -157.355026 0.011010 BFGS: 9987 19:57:48 -157.355079 0.018327 BFGS: 9988 19:57:48 -157.355025 0.010558 BFGS: 9989 19:57:49 -157.355074 0.019439 BFGS: 9990 19:57:49 -157.355054 0.011915 BFGS: 9991 19:57:49 -157.355071 0.016568 BFGS: 9992 19:57:49 -157.355038 0.011216 BFGS: 9993 19:57:49 -157.355076 0.018387 BFGS: 9994 19:57:49 -157.355020 0.009119 BFGS: 9995 19:57:49 -157.355080 0.018728 BFGS: 9996 19:57:49 -157.355029 0.011124 BFGS: 9997 19:57:49 -157.355078 0.018138 BFGS: 9998 19:57:50 -157.355025 0.010714 BFGS: 9999 19:57:50 -157.355075 0.017751 BFGS: 10000 19:57:50 -157.355022 0.010542 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.004056391112425829 eV/Angstrom Maximum stress component: 4.121560895022316e-06 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 = [[0.19433272 0.25 0.75946623] [0.80566728 0.75 0.24053377] [0.26555892 0.25 0.54862323] [0.73444108 0.75 0.45137677] [0.23371945 0.66049942 0.69020108] [0.76628055 0.16049942 0.30979892] [0.76628055 0.33950058 0.30979892] [0.23371945 0.83950058 0.69020108] [0.52045671 0.4859345 0.65442392] [0.47954329 0.9859345 0.34557608] [0.47954329 0.5140655 0.34557608] [0.52045671 0.0140655 0.65442392] [0.67087951 0.58454769 0.47975728] [0.32912049 0.08454769 0.52024272] [0.32912049 0.41545231 0.52024272] [0.67087951 0.91545231 0.47975728] [0.2781374 0.63299406 0.84806322] [0.7218626 0.13299406 0.15193678] [0.7218626 0.36700594 0.15193678] [0.2781374 0.86700594 0.84806322] [0.14981196 0.25 0.44437411] [0.85018804 0.75 0.55562589] [0.97268163 0.69515879 0.61478406] [0.02731837 0.19515879 0.38521594] [0.02731837 0.30484121 0.38521594] [0.97268163 0.80484121 0.61478406] [0.9868044 0.61561708 0.54377901] [0.0131956 0.11561708 0.45622099] [0.0131956 0.38438292 0.45622099] [0.9868044 0.88438292 0.54377901] [0.30036058 0.69467554 0.44525827] [0.69963942 0.19467554 0.55474173] [0.69963942 0.30532446 0.55474173] [0.30036058 0.80532446 0.44525827] [0.1606696 0.25 0.38297733] [0.8393304 0.75 0.61702267] [0.8738514 0.25 0.52860195] [0.1261486 0.75 0.47139805] [0.94393968 0.63147953 0.60874763] [0.05606032 0.13147953 0.39125237] [0.05606032 0.36852047 0.39125237] [0.94393968 0.86852047 0.60874763] [0.23375792 0.63118641 0.46106181] [0.76624208 0.13118641 0.53893819] [0.76624208 0.36881359 0.53893819] [0.23375792 0.86881359 0.46106181]] cellpar = Cell([[5.933733508687067, 6.520681677152612e-17, 3.5362583615304146], [2.4831711403072447e-16, 24.561205872515895, 6.710178830018387e-16], [7.058614965833528, 2.6215773449796376e-16, 26.038011653111138]]) forces = [[ 2.14787951e-04 9.92347431e-22 -3.37925565e-05] [-2.14787951e-04 -9.92347431e-22 3.37925565e-05] [-5.50413073e-05 -9.83573006e-22 -7.75177832e-05] [ 5.50413073e-05 9.83573006e-22 7.75177832e-05] [ 2.54971682e-04 -5.09019037e-04 7.28368217e-06] [-2.54971682e-04 -5.09019037e-04 -7.28368217e-06] [-2.54971682e-04 5.09019037e-04 -7.28368217e-06] [ 2.54971682e-04 5.09019037e-04 7.28368217e-06] [ 1.53888797e-04 4.35663208e-04 -4.38518555e-05] [-1.53888797e-04 4.35663208e-04 4.38518555e-05] [-1.53888797e-04 -4.35663208e-04 4.38518555e-05] [ 1.53888797e-04 -4.35663208e-04 -4.38518555e-05] [ 5.04375940e-04 -3.57614077e-05 -1.94841400e-04] [-5.04375940e-04 -3.57614077e-05 1.94841400e-04] [-5.04375940e-04 3.57614077e-05 1.94841400e-04] [ 5.04375940e-04 3.57614077e-05 -1.94841400e-04] [-1.50416370e-05 -6.30947766e-05 1.26820124e-04] [ 1.50416370e-05 -6.30947766e-05 -1.26820124e-04] [ 1.50416370e-05 6.30947766e-05 -1.26820124e-04] [-1.50416370e-05 6.30947766e-05 1.26820124e-04] [-1.29296317e-03 1.02783121e-20 2.12551179e-03] [ 1.29296317e-03 -1.02783121e-20 -2.12551179e-03] [ 1.02845525e-04 4.27945142e-04 -1.00635087e-05] [-1.02845525e-04 4.27945142e-04 1.00635087e-05] [-1.02845525e-04 -4.27945142e-04 1.00635087e-05] [ 1.02845525e-04 -4.27945142e-04 -1.00635087e-05] [ 1.65503264e-03 1.14978827e-03 -9.10707927e-04] [-1.65503264e-03 1.14978827e-03 9.10707927e-04] [-1.65503264e-03 -1.14978827e-03 9.10707927e-04] [ 1.65503264e-03 -1.14978827e-03 -9.10707927e-04] [-1.59536236e-03 1.28549137e-03 -5.09800499e-05] [ 1.59536236e-03 1.28549137e-03 5.09800499e-05] [ 1.59536236e-03 -1.28549137e-03 5.09800499e-05] [-1.59536236e-03 -1.28549137e-03 -5.09800499e-05] [-1.11154415e-03 4.76462148e-21 1.34543779e-03] [ 1.11154415e-03 -4.76462148e-21 -1.34543779e-03] [ 1.97437380e-03 -2.25523617e-20 -4.05639111e-03] [-1.97437380e-03 2.25523617e-20 4.05639111e-03] [ 5.30784102e-04 9.33982746e-05 -2.70148709e-03] [-5.30784102e-04 9.33982746e-05 2.70148709e-03] [-5.30784102e-04 -9.33982746e-05 2.70148709e-03] [ 5.30784102e-04 -9.33982746e-05 -2.70148709e-03] [-3.82494631e-04 -1.24394369e-03 2.97184137e-03] [ 3.82494631e-04 -1.24394369e-03 -2.97184137e-03] [ 3.82494631e-04 1.24394369e-03 -2.97184137e-03] [-3.82494631e-04 1.24394369e-03 2.97184137e-03]] stress = [-1.63777218e-08 4.12156090e-06 -1.35192087e-06 -1.02242784e-21 3.96582390e-06 4.45326213e-22] energy per atom = -3.3692405179269986 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0