element(s): ['Cl', 'H', 'O'] AFLOW prototype label: AB3C5_oP36_62_c_cd_3cd Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3434', '0.73827217', '0.93223386', '0.44636425', '0.81345086', '0.28763649', '0.43653298', '0.30096109', '0.91243247', '0.58704225', '0.92234284', '0.34905828', '0.32838496', '0.42003807', '0.38640389', '0.31798948', '0.55304922', '0.94277441', '0.30113231'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.44636425 0.25 0.81345086] [0.28763649 0.25 0.43653298] [0.42003807 0.38640389 0.31798948] [0.30096109 0.25 0.91243247] [0.58704225 0.25 0.92234284] [0.34905828 0.25 0.32838496] [0.55304922 0.94277441 0.30113231]] spacegroup = 62 cell = [[8.3434, 0, 0], [0, 6.1597, 0], [0, 0, 7.778]] ========================================= Step Time Energy fmax BFGS: 0 16:28:03 -22.059529 157.701576 BFGS: 1 16:28:03 -83.575694 74.948154 BFGS: 2 16:28:03 -103.471267 103.768460 BFGS: 3 16:28:03 -104.250157 145.572843 BFGS: 4 16:28:03 -117.873000 84.866710 BFGS: 5 16:28:03 -139.076613 78.701823 BFGS: 6 16:28:03 -160.100257 18.182787 BFGS: 7 16:28:03 -165.748217 12.628702 BFGS: 8 16:28:04 -171.994229 10.920731 BFGS: 9 16:28:04 -179.310302 12.951305 BFGS: 10 16:28:04 -187.383098 12.570728 BFGS: 11 16:28:04 -192.942993 8.173559 BFGS: 12 16:28:04 -194.376259 12.543548 BFGS: 13 16:28:04 -196.198558 7.426687 BFGS: 14 16:28:04 -197.137983 3.695015 BFGS: 15 16:28:04 -197.768173 2.758222 BFGS: 16 16:28:04 -198.459580 3.728982 BFGS: 17 16:28:04 -199.163768 3.739177 BFGS: 18 16:28:04 -199.818441 3.998519 BFGS: 19 16:28:04 -200.375250 5.880043 BFGS: 20 16:28:04 -200.844176 7.551397 BFGS: 21 16:28:04 -201.268976 8.992152 BFGS: 22 16:28:04 -201.686188 10.228678 BFGS: 23 16:28:04 -202.115301 11.299105 BFGS: 24 16:28:04 -202.558358 12.244269 BFGS: 25 16:28:04 -203.012213 13.088702 BFGS: 26 16:28:04 -203.471650 13.844128 BFGS: 27 16:28:04 -203.932644 14.524601 BFGS: 28 16:28:04 -204.390785 15.125665 BFGS: 29 16:28:04 -204.843028 15.652438 BFGS: 30 16:28:04 -205.287092 16.103398 BFGS: 31 16:28:04 -205.722175 16.487240 BFGS: 32 16:28:05 -206.148808 16.811611 BFGS: 33 16:28:05 -206.567747 17.083940 BFGS: 34 16:28:05 -206.980734 17.314255 BFGS: 35 16:28:05 -207.388891 17.501876 BFGS: 36 16:28:05 -207.792244 17.657721 BFGS: 37 16:28:05 -208.193085 17.781256 BFGS: 38 16:28:06 -208.592638 17.878738 BFGS: 39 16:28:06 -208.992176 17.948388 BFGS: 40 16:28:06 -209.393595 17.993861 BFGS: 41 16:28:06 -209.800425 18.016169 BFGS: 42 16:28:06 -210.218193 18.010156 BFGS: 43 16:28:07 -210.647880 17.977992 BFGS: 44 16:28:07 -211.091723 17.922516 BFGS: 45 16:28:07 -211.552536 17.842108 BFGS: 46 16:28:08 -212.032608 17.736400 BFGS: 47 16:28:08 -212.532342 17.604566 BFGS: 48 16:28:08 -213.052707 17.446459 BFGS: 49 16:28:08 -213.594181 17.260921 BFGS: 50 16:28:09 -214.156948 17.046921 BFGS: 51 16:28:09 -214.741496 16.805116 BFGS: 52 16:28:09 -215.346185 16.531768 BFGS: 53 16:28:09 -215.969867 16.226105 BFGS: 54 16:28:09 -216.611083 15.887019 BFGS: 55 16:28:09 -217.268204 15.514006 BFGS: 56 16:28:10 -217.939735 15.106965 BFGS: 57 16:28:10 -218.624923 14.669610 BFGS: 58 16:28:10 -219.321906 14.200592 BFGS: 59 16:28:10 -220.031551 13.703572 BFGS: 60 16:28:10 -220.756014 13.183071 BFGS: 61 16:28:11 -221.498796 12.648367 BFGS: 62 16:28:11 -222.267459 12.109834 BFGS: 63 16:28:11 -223.073696 11.579797 BFGS: 64 16:28:11 -223.932810 11.067163 BFGS: 65 16:28:11 -224.859608 10.572456 BFGS: 66 16:28:11 -225.866756 10.097654 BFGS: 67 16:28:11 -226.964789 9.635826 BFGS: 68 16:28:12 -228.164750 9.175771 BFGS: 69 16:28:12 -229.476767 8.828423 BFGS: 70 16:28:12 -230.913177 8.560434 BFGS: 71 16:28:12 -232.489856 8.299045 BFGS: 72 16:28:12 -234.232521 8.026013 BFGS: 73 16:28:12 -236.163792 7.895376 BFGS: 74 16:28:12 -238.318991 7.971994 BFGS: 75 16:28:13 -240.735391 8.038181 BFGS: 76 16:28:13 -243.483005 8.114952 BFGS: 77 16:28:13 -246.637691 8.181096 BFGS: 78 16:28:13 -250.313882 8.246245 BFGS: 79 16:28:13 -254.660429 8.303861 BFGS: 80 16:28:13 -259.845515 8.458960 BFGS: 81 16:28:13 -266.012530 8.948769 BFGS: 82 16:28:14 -273.076604 8.461657 BFGS: 83 16:28:14 -278.925877 8.556188 BFGS: 84 16:28:14 -281.219099 8.589445 BFGS: 85 16:28:15 -283.078540 8.582625 BFGS: 86 16:28:15 -284.834206 8.600672 BFGS: 87 16:28:15 -286.587084 9.446704 BFGS: 88 16:28:15 -288.328679 10.979158 BFGS: 89 16:28:16 -290.042039 12.767973 BFGS: 90 16:28:16 -291.681296 14.734670 BFGS: 91 16:28:16 -293.225589 16.694721 BFGS: 92 16:28:17 -294.675681 18.449831 BFGS: 93 16:28:17 -296.079689 20.050766 BFGS: 94 16:28:17 -297.439428 21.586927 BFGS: 95 16:28:17 -298.803611 23.221257 BFGS: 96 16:28:17 -300.167536 24.933475 BFGS: 97 16:28:18 -301.527212 26.713509 BFGS: 98 16:28:18 -302.893293 28.556780 BFGS: 99 16:28:18 -304.252777 30.479234 BFGS: 100 16:28:18 -305.693606 32.558328 BFGS: 101 16:28:19 -307.112684 34.694963 BFGS: 102 16:28:19 -308.576340 36.963692 BFGS: 103 16:28:19 -310.043329 39.459628 BFGS: 104 16:28:20 -311.555025 42.293500 BFGS: 105 16:28:20 -313.186773 45.610954 BFGS: 106 16:28:20 -315.070540 49.380313 BFGS: 107 16:28:21 -317.087824 52.531388 BFGS: 108 16:28:21 -320.121745 55.917186 BFGS: 109 16:28:21 -322.938575 58.631407 BFGS: 110 16:28:22 -329.254898 63.041662 BFGS: 111 16:28:22 -335.168942 65.887202 BFGS: 112 16:28:23 -341.836027 69.805072 BFGS: 113 16:28:23 -347.666545 72.088094 BFGS: 114 16:28:23 -352.875735 74.090567 BFGS: 115 16:28:24 -355.385833 74.493491 BFGS: 116 16:28:24 -357.676256 75.611561 BFGS: 117 16:28:24 -360.362187 75.279108 BFGS: 118 16:28:24 -363.269897 75.241751 BFGS: 119 16:28:25 -366.426285 73.928677 BFGS: 120 16:28:25 -369.946691 72.178192 BFGS: 121 16:28:25 -373.640230 69.705006 BFGS: 122 16:28:26 -377.842533 66.510805 BFGS: 123 16:28:26 -382.489619 62.474801 BFGS: 124 16:28:26 -388.718963 55.612455 BFGS: 125 16:28:27 -393.728321 47.603940 BFGS: 126 16:28:27 -398.180732 39.364629 BFGS: 127 16:28:27 -402.511935 33.220035 BFGS: 128 16:28:28 -406.815750 33.936497 BFGS: 129 16:28:28 -411.036198 36.494464 BFGS: 130 16:28:28 -415.140948 39.255252 BFGS: 131 16:28:28 -418.833103 42.255959 BFGS: 132 16:28:29 -421.032769 44.837365 BFGS: 133 16:28:29 -422.627677 38.661362 BFGS: 134 16:28:29 -424.868221 38.040275 BFGS: 135 16:28:29 -427.157411 31.199744 BFGS: 136 16:28:29 -429.558966 26.381242 BFGS: 137 16:28:30 -432.152427 20.011952 BFGS: 138 16:28:30 -435.232433 15.882995 BFGS: 139 16:28:30 -438.378611 14.739453 BFGS: 140 16:28:30 -441.636531 15.185735 BFGS: 141 16:28:30 -445.073973 15.497585 BFGS: 142 16:28:31 -447.657605 15.624341 BFGS: 143 16:28:31 -449.906657 17.776897 BFGS: 144 16:28:31 -452.046567 20.220147 BFGS: 145 16:28:32 -454.145655 22.880632 BFGS: 146 16:28:32 -456.218231 25.713277 BFGS: 147 16:28:32 -458.256368 28.581296 BFGS: 148 16:28:33 -460.235039 31.251100 BFGS: 149 16:28:33 -462.030647 33.266309 BFGS: 150 16:28:33 -463.557789 34.345794 BFGS: 151 16:28:33 -464.951107 35.049578 BFGS: 152 16:28:34 -466.297650 35.703650 BFGS: 153 16:28:34 -467.620789 36.397578 BFGS: 154 16:28:34 -468.926161 37.088808 BFGS: 155 16:28:35 -470.215585 37.784275 BFGS: 156 16:28:35 -471.493262 38.433640 BFGS: 157 16:28:36 -472.763619 39.048705 BFGS: 158 16:28:36 -474.032602 39.591764 BFGS: 159 16:28:36 -475.307274 40.082161 BFGS: 160 16:28:37 -476.593202 40.487346 BFGS: 161 16:28:37 -477.899236 40.806175 BFGS: 162 16:28:38 -479.223988 41.038600 BFGS: 163 16:28:38 -480.551163 41.260642 BFGS: 164 16:28:38 -481.858907 41.616240 BFGS: 165 16:28:38 -483.158961 41.955138 BFGS: 166 16:28:39 -484.458219 42.407342 BFGS: 167 16:28:39 -485.759982 42.763225 BFGS: 168 16:28:39 -487.061765 43.251782 BFGS: 169 16:28:40 -488.307086 43.422302 BFGS: 170 16:28:40 -489.497012 43.896995 BFGS: 171 16:28:40 -490.628805 43.730757 BFGS: 172 16:28:40 -491.723785 44.223673 BFGS: 173 16:28:41 -492.778906 43.884964 BFGS: 174 16:28:41 -493.811141 44.088052 BFGS: 175 16:28:41 -494.820610 43.870338 BFGS: 176 16:28:41 -495.816688 43.810849 BFGS: 177 16:28:41 -496.802930 43.604284 BFGS: 178 16:28:42 -497.783622 43.431206 BFGS: 179 16:28:42 -498.761561 43.193315 BFGS: 180 16:28:42 -499.739390 42.955746 BFGS: 181 16:28:42 -500.719236 42.682167 BFGS: 182 16:28:42 -501.702801 42.400266 BFGS: 183 16:28:43 -502.691699 42.093925 BFGS: 184 16:28:43 -503.687043 41.777046 BFGS: 185 16:28:43 -504.690117 41.440699 BFGS: 186 16:28:43 -505.701834 41.096967 BFGS: 187 16:28:44 -506.724560 40.719050 BFGS: 188 16:28:44 -507.757291 40.341266 BFGS: 189 16:28:44 -508.800406 39.942240 BFGS: 190 16:28:44 -509.855310 39.535274 BFGS: 191 16:28:45 -510.920517 39.110023 BFGS: 192 16:28:45 -511.998387 38.670273 BFGS: 193 16:28:45 -513.086036 38.216584 BFGS: 194 16:28:46 -514.187644 37.739055 BFGS: 195 16:28:46 -515.296361 37.260643 BFGS: 196 16:28:46 -516.420910 36.733802 BFGS: 197 16:28:46 -517.547252 36.233417 BFGS: 198 16:28:47 -518.692102 35.649068 BFGS: 199 16:28:47 -519.832981 35.125295 BFGS: 200 16:28:47 -520.994548 34.489505 BFGS: 201 16:28:47 -522.148961 33.926213 BFGS: 202 16:28:48 -523.318259 33.277095 BFGS: 203 16:28:48 -524.484097 32.658310 BFGS: 204 16:28:48 -525.660311 32.010243 BFGS: 205 16:28:49 -526.835940 31.355927 BFGS: 206 16:28:49 -528.019534 30.713015 BFGS: 207 16:28:49 -529.200307 30.037653 BFGS: 208 16:28:49 -530.379571 29.417825 BFGS: 209 16:28:50 -531.552655 28.727055 BFGS: 210 16:28:50 -532.730855 28.162962 BFGS: 211 16:28:50 -533.899364 27.465852 BFGS: 212 16:28:51 -535.074073 26.967448 BFGS: 213 16:28:51 -536.234751 26.292117 BFGS: 214 16:28:51 -537.401345 25.826296 BFGS: 215 16:28:51 -538.554963 25.216037 BFGS: 216 16:28:52 -539.712754 24.758748 BFGS: 217 16:28:52 -540.861690 24.224027 BFGS: 218 16:28:52 -542.014126 23.787585 BFGS: 219 16:28:53 -543.163016 23.318060 BFGS: 220 16:28:53 -544.316536 22.920890 BFGS: 221 16:28:53 -545.474998 22.519853 BFGS: 222 16:28:53 -546.627429 22.182533 BFGS: 223 16:28:54 -547.742575 21.867649 BFGS: 224 16:28:54 -548.819350 21.620709 BFGS: 225 16:28:54 -549.859424 21.423902 BFGS: 226 16:28:54 -550.865041 21.847823 BFGS: 227 16:28:54 -551.838480 22.230116 BFGS: 228 16:28:55 -552.786888 22.600642 BFGS: 229 16:28:55 -553.713720 22.884147 BFGS: 230 16:28:55 -554.631534 23.212497 BFGS: 231 16:28:56 -555.540318 23.393634 BFGS: 232 16:28:56 -556.455986 23.699979 BFGS: 233 16:28:56 -557.373689 23.813525 BFGS: 234 16:28:57 -558.308091 24.077321 BFGS: 235 16:28:57 -559.253060 24.171843 BFGS: 236 16:28:57 -560.220001 24.375469 BFGS: 237 16:28:58 -561.205911 24.475924 BFGS: 238 16:28:58 -562.216338 24.634084 BFGS: 239 16:28:59 -563.247459 24.731177 BFGS: 240 16:28:59 -564.302855 24.858625 BFGS: 241 16:28:59 -565.380883 24.950974 BFGS: 242 16:28:59 -566.481057 25.057178 BFGS: 243 16:29:00 -567.600956 25.148818 BFGS: 244 16:29:00 -568.738067 25.239595 BFGS: 245 16:29:01 -569.888964 25.323912 BFGS: 246 16:29:01 -571.049677 25.399878 BFGS: 247 16:29:01 -572.216299 25.471352 BFGS: 248 16:29:02 -573.384457 25.526543 BFGS: 249 16:29:02 -574.550848 25.575688 BFGS: 250 16:29:02 -575.712086 25.600531 BFGS: 251 16:29:03 -576.866028 25.613145 BFGS: 252 16:29:03 -578.010764 25.606239 BFGS: 253 16:29:03 -579.145995 25.573129 BFGS: 254 16:29:04 -580.271690 25.518017 BFGS: 255 16:29:04 -581.388648 25.450649 BFGS: 256 16:29:04 -582.496607 25.343246 BFGS: 257 16:29:05 -583.597436 25.218630 BFGS: 258 16:29:05 -584.690345 25.059813 BFGS: 259 16:29:05 -585.776140 24.877987 BFGS: 260 16:29:05 -586.854794 24.663568 BFGS: 261 16:29:06 -587.926337 24.424743 BFGS: 262 16:29:06 -588.990057 24.150731 BFGS: 263 16:29:06 -590.046466 23.860940 BFGS: 264 16:29:06 -591.091223 23.505952 BFGS: 265 16:29:07 -592.124366 23.142714 BFGS: 266 16:29:07 -593.142664 22.708188 BFGS: 267 16:29:07 -594.145431 22.259340 BFGS: 268 16:29:08 -595.128323 21.729693 BFGS: 269 16:29:08 -596.089753 21.175903 BFGS: 270 16:29:09 -597.023947 20.525557 BFGS: 271 16:29:09 -597.928492 19.835411 BFGS: 272 16:29:09 -598.795229 19.018871 BFGS: 273 16:29:10 -599.619319 18.132956 BFGS: 274 16:29:10 -600.388904 17.057539 BFGS: 275 16:29:10 -601.096195 15.826887 BFGS: 276 16:29:11 -601.723681 14.139309 BFGS: 277 16:29:11 -602.169787 12.440072 BFGS: 278 16:29:11 -602.501402 11.333743 BFGS: 279 16:29:12 -602.898557 10.266730 BFGS: 280 16:29:12 -603.244961 9.660374 BFGS: 281 16:29:12 -603.568528 9.518414 BFGS: 282 16:29:13 -603.896696 9.670121 BFGS: 283 16:29:13 -604.223120 9.669621 BFGS: 284 16:29:13 -604.550293 9.442829 BFGS: 285 16:29:13 -604.866542 9.038435 BFGS: 286 16:29:14 -605.165490 8.610422 BFGS: 287 16:29:14 -605.436554 8.567520 BFGS: 288 16:29:14 -605.674116 8.468796 BFGS: 289 16:29:15 -605.871343 8.271164 BFGS: 290 16:29:15 -606.026414 7.982693 BFGS: 291 16:29:15 -606.145881 7.509023 BFGS: 292 16:29:16 -606.232380 7.075683 BFGS: 293 16:29:16 -606.331890 6.945686 BFGS: 294 16:29:16 -606.492686 6.705688 BFGS: 295 16:29:17 -606.725880 6.412299 BFGS: 296 16:29:17 -607.079592 5.962308 BFGS: 297 16:29:17 -607.294062 6.021149 BFGS: 298 16:29:18 -607.479310 6.344432 BFGS: 299 16:29:18 -607.661461 6.709823 BFGS: 300 16:29:18 -607.821274 7.183170 BFGS: 301 16:29:19 -607.974791 8.366144 BFGS: 302 16:29:19 -608.141836 9.478874 BFGS: 303 16:29:19 -608.331644 10.500883 BFGS: 304 16:29:20 -608.548809 11.442585 BFGS: 305 16:29:20 -608.796711 12.285286 BFGS: 306 16:29:20 -609.072015 13.021387 BFGS: 307 16:29:21 -609.378970 13.593316 BFGS: 308 16:29:21 -609.707894 13.960464 BFGS: 309 16:29:21 -610.046213 14.093253 BFGS: 310 16:29:22 -610.381565 13.973654 BFGS: 311 16:29:22 -610.696626 13.609100 BFGS: 312 16:29:22 -610.985130 13.005206 BFGS: 313 16:29:23 -611.230962 12.175715 BFGS: 314 16:29:23 -611.436543 11.152854 BFGS: 315 16:29:23 -611.598109 10.084999 BFGS: 316 16:29:24 -611.755787 9.050642 BFGS: 317 16:29:24 -611.910315 8.761252 BFGS: 318 16:29:25 -612.233413 8.500963 BFGS: 319 16:29:25 -612.634708 8.072610 BFGS: 320 16:29:25 -612.958451 8.578428 BFGS: 321 16:29:26 -613.191180 9.158628 BFGS: 322 16:29:26 -613.398714 9.747815 BFGS: 323 16:29:27 -613.597142 10.334598 BFGS: 324 16:29:27 -613.794263 10.925533 BFGS: 325 16:29:27 -613.991747 11.509336 BFGS: 326 16:29:28 -614.188133 12.072995 BFGS: 327 16:29:28 -614.368757 12.529868 BFGS: 328 16:29:28 -614.598044 13.017914 BFGS: 329 16:29:28 -614.853246 13.485755 BFGS: 330 16:29:29 -615.138809 13.901105 BFGS: 331 16:29:29 -615.458822 14.286921 BFGS: 332 16:29:29 -615.815676 14.633086 BFGS: 333 16:29:30 -616.209291 14.956243 BFGS: 334 16:29:30 -616.641827 15.256977 BFGS: 335 16:29:30 -617.114907 15.531540 BFGS: 336 16:29:31 -617.629332 15.784472 BFGS: 337 16:29:31 -618.165165 16.016422 BFGS: 338 16:29:32 -618.709479 16.213725 BFGS: 339 16:29:32 -619.262114 16.387901 BFGS: 340 16:29:32 -619.818600 16.541895 BFGS: 341 16:29:33 -620.377479 16.676044 BFGS: 342 16:29:33 -620.937302 16.796209 BFGS: 343 16:29:33 -621.495631 16.894892 BFGS: 344 16:29:34 -622.051580 16.981013 BFGS: 345 16:29:34 -622.605666 17.051438 BFGS: 346 16:29:34 -623.155102 17.112038 BFGS: 347 16:29:35 -623.700266 17.160102 BFGS: 348 16:29:35 -624.237190 17.196034 BFGS: 349 16:29:35 -624.766630 17.223182 BFGS: 350 16:29:36 -625.290201 17.236018 BFGS: 351 16:29:36 -625.805447 17.242780 BFGS: 352 16:29:36 -626.312794 17.240610 BFGS: 353 16:29:36 -626.811477 17.231487 BFGS: 354 16:29:36 -627.301909 17.212468 BFGS: 355 16:29:36 -627.783723 17.191876 BFGS: 356 16:29:36 -628.256767 17.163415 BFGS: 357 16:29:36 -628.721763 17.130670 BFGS: 358 16:29:37 -629.181652 17.098388 BFGS: 359 16:29:37 -629.629091 17.054812 BFGS: 360 16:29:37 -630.070920 17.009941 BFGS: 361 16:29:37 -630.503236 16.959812 BFGS: 362 16:29:37 -630.928971 16.914558 BFGS: 363 16:29:37 -631.347360 16.854948 BFGS: 364 16:29:37 -631.759938 16.799449 BFGS: 365 16:29:37 -632.165493 16.738593 BFGS: 366 16:29:38 -632.566359 16.678300 BFGS: 367 16:29:38 -632.960934 16.615269 BFGS: 368 16:29:38 -633.351692 16.551313 BFGS: 369 16:29:39 -633.737162 16.487344 BFGS: 370 16:29:39 -634.119741 16.423120 BFGS: 371 16:29:39 -634.497915 16.358600 BFGS: 372 16:29:40 -634.874508 16.294486 BFGS: 373 16:29:40 -635.249067 16.227553 BFGS: 374 16:29:41 -635.622409 16.163784 BFGS: 375 16:29:41 -635.987154 16.110877 BFGS: 376 16:29:42 -636.334511 16.075588 BFGS: 377 16:29:42 -636.826765 15.990471 BFGS: 378 16:29:43 -637.258142 15.980554 BFGS: 379 16:29:43 -637.676645 15.964024 BFGS: 380 16:29:44 -638.087441 15.937484 BFGS: 381 16:29:44 -638.492725 15.912013 BFGS: 382 16:29:45 -638.895378 15.884661 BFGS: 383 16:29:45 -639.294422 15.858295 BFGS: 384 16:29:45 -639.694746 15.834107 BFGS: 385 16:29:46 -640.094241 15.816183 BFGS: 386 16:29:46 -640.499923 15.807891 BFGS: 387 16:29:47 -640.902625 15.797829 BFGS: 388 16:29:47 -641.305477 15.784951 BFGS: 389 16:29:48 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681 16:31:50 -1016.396729 22.068750 BFGS: 682 16:31:50 -1017.179748 20.534258 BFGS: 683 16:31:51 -1018.147467 20.381229 BFGS: 684 16:31:51 -1019.060919 20.469510 BFGS: 685 16:31:51 -1020.019768 20.338828 BFGS: 686 16:31:51 -1021.053997 20.408538 BFGS: 687 16:31:52 -1022.167885 22.778711 BFGS: 688 16:31:53 -1023.078696 25.809601 BFGS: 689 16:31:53 -1023.737732 28.840844 BFGS: 690 16:31:54 -1024.191186 31.731550 BFGS: 691 16:31:54 -1024.508439 34.420734 BFGS: 692 16:31:55 -1024.720781 36.176643 BFGS: 693 16:31:55 -1024.915627 37.291784 BFGS: 694 16:31:56 -1025.109708 37.820041 BFGS: 695 16:31:56 -1025.337057 37.834672 BFGS: 696 16:31:57 -1025.545009 37.657863 BFGS: 697 16:31:58 -1025.740566 37.582346 BFGS: 698 16:31:58 -1025.945925 38.010218 BFGS: 699 16:31:59 -1026.259240 38.576057 BFGS: 700 16:32:00 -1026.873101 39.503848 BFGS: 701 16:32:01 -1028.171793 39.541386 BFGS: 702 16:32:01 -1030.095835 37.702039 BFGS: 703 16:32:02 -1031.373206 36.236451 BFGS: 704 16:32:02 -1032.509947 35.235881 BFGS: 705 16:32:03 -1033.541904 34.493835 BFGS: 706 16:32:03 -1034.484145 33.864355 BFGS: 707 16:32:04 -1035.297315 33.312454 BFGS: 708 16:32:04 -1035.988059 32.792351 BFGS: 709 16:32:05 -1036.514900 32.373910 BFGS: 710 16:32:05 -1036.945586 31.882849 BFGS: 711 16:32:06 -1037.220505 31.672759 BFGS: 712 16:32:07 -1037.471283 31.136933 BFGS: 713 16:32:07 -1037.636612 31.056593 BFGS: 714 16:32:08 -1037.800598 30.881420 BFGS: 715 16:32:08 -1037.964711 30.825298 BFGS: 716 16:32:09 -1038.138891 30.767822 BFGS: 717 16:32:09 -1038.320509 30.763276 BFGS: 718 16:32:10 -1038.509121 30.759329 BFGS: 719 16:32:10 -1038.699927 30.795697 BFGS: 720 16:32:11 -1038.985738 30.955638 BFGS: 721 16:32:11 -1039.262730 31.131929 BFGS: 722 16:32:12 -1039.590746 31.376365 BFGS: 723 16:32:12 -1039.947864 31.658170 BFGS: 724 16:32:12 -1040.321873 31.997818 BFGS: 725 16:32:13 -1040.695901 32.372440 BFGS: 726 16:32:13 -1041.072095 32.788538 BFGS: 727 16:32:13 -1041.450053 33.247154 BFGS: 728 16:32:14 -1041.828033 33.726228 BFGS: 729 16:32:14 -1042.202871 34.229127 BFGS: 730 16:32:15 -1042.561651 34.716872 BFGS: 731 16:32:15 -1042.858391 35.298434 BFGS: 732 16:32:17 -1043.150469 39.043204 BFGS: 733 16:32:17 -1043.779846 39.475042 BFGS: 734 16:32:18 -1044.288662 40.271099 BFGS: 735 16:32:18 -1044.760705 41.001000 BFGS: 736 16:32:19 -1045.212161 41.771669 BFGS: 737 16:32:19 -1045.651662 42.481537 BFGS: 738 16:32:19 -1046.081123 43.220792 BFGS: 739 16:32:20 -1046.504783 43.902983 BFGS: 740 16:32:20 -1046.924168 44.616980 BFGS: 741 16:32:21 -1047.341923 45.259697 BFGS: 742 16:32:21 -1047.757525 45.909140 BFGS: 743 16:32:22 -1048.173371 46.473206 BFGS: 744 16:32:22 -1048.586812 47.079004 BFGS: 745 16:32:23 -1049.009548 47.479338 BFGS: 746 16:32:23 -1049.426136 48.059392 BFGS: 747 16:32:24 -1049.863209 48.171816 BFGS: 748 16:32:24 -1050.281078 48.843345 BFGS: 749 16:32:25 -1050.741494 48.569783 BFGS: 750 16:32:25 -1051.171498 49.122419 BFGS: 751 16:32:26 -1051.648216 48.852204 BFGS: 752 16:32:26 -1052.116439 48.992819 BFGS: 753 16:32:27 -1052.624122 48.704171 BFGS: 754 16:32:28 -1053.139633 48.466761 BFGS: 755 16:32:28 -1053.700223 48.038949 BFGS: 756 16:32:29 -1054.276475 47.448502 BFGS: 757 16:32:29 -1054.907053 46.851259 BFGS: 758 16:32:30 -1055.577370 45.955792 BFGS: 759 16:32:31 -1056.341167 45.067470 BFGS: 760 16:32:31 -1057.215380 43.852633 BFGS: 761 16:32:32 -1058.301997 42.571216 BFGS: 762 16:32:32 -1059.714195 40.810099 BFGS: 763 16:32:33 -1061.267124 39.110659 BFGS: 764 16:32:33 -1062.241603 39.886285 BFGS: 765 16:32:34 -1062.778417 40.569999 BFGS: 766 16:32:35 -1063.249845 42.131582 BFGS: 767 16:32:35 -1063.576719 43.439389 BFGS: 768 16:32:35 -1063.831442 45.263386 BFGS: 769 16:32:35 -1064.057155 46.201806 BFGS: 770 16:32:36 -1064.772895 48.942835 BFGS: 771 16:32:36 -1065.737010 50.972567 BFGS: 772 16:32:36 -1066.995552 52.519685 BFGS: 773 16:32:37 -1068.938114 52.289283 BFGS: 774 16:32:37 -1070.831591 50.675332 BFGS: 775 16:32:38 -1073.358075 46.779706 BFGS: 776 16:32:38 -1077.575742 41.460546 BFGS: 777 16:32:39 -1085.361802 31.484781 BFGS: 778 16:32:39 -1090.731566 29.645576 BFGS: 779 16:32:40 -1096.497752 28.387455 BFGS: 780 16:32:41 -1100.070315 26.694363 BFGS: 781 16:32:41 -1103.384817 25.189259 BFGS: 782 16:32:41 -1105.872735 23.453215 BFGS: 783 16:32:42 -1107.482306 22.701646 BFGS: 784 16:32:42 -1108.579704 21.647831 BFGS: 785 16:32:42 -1109.019448 21.949183 BFGS: 786 16:32:43 -1109.238896 22.230449 BFGS: 787 16:32:43 -1109.435563 22.986229 BFGS: 788 16:32:44 -1109.591198 23.694393 BFGS: 789 16:32:44 -1109.753602 24.049742 BFGS: 790 16:32:45 -1110.062718 24.158417 BFGS: 791 16:32:46 -1110.481050 23.879831 BFGS: 792 16:32:46 -1111.091519 23.280279 BFGS: 793 16:32:47 -1111.886758 22.411722 BFGS: 794 16:32:47 -1112.763964 21.637605 BFGS: 795 16:32:48 -1113.617545 20.894578 BFGS: 796 16:32:49 -1114.374590 20.145126 BFGS: 797 16:32:49 -1114.965649 20.783143 BFGS: 798 16:32:50 -1115.340688 23.135510 BFGS: 799 16:32:50 -1115.456463 22.687077 BFGS: 800 16:32:51 -1115.529717 22.671903 BFGS: 801 16:32:52 -1115.589675 21.988262 BFGS: 802 16:32:53 -1115.721227 20.776168 BFGS: 803 16:32:54 -1115.807616 20.511774 BFGS: 804 16:32:54 -1115.918008 20.866401 BFGS: 805 16:32:54 -1116.054406 21.388850 BFGS: 806 16:32:55 -1116.336426 22.314949 BFGS: 807 16:32:56 -1116.924629 22.836623 BFGS: 808 16:32:56 -1117.687712 22.918281 BFGS: 809 16:32:57 -1118.789590 22.330845 BFGS: 810 16:32:57 -1120.171128 21.518173 BFGS: 811 16:32:58 -1121.899614 20.334271 BFGS: 812 16:32:58 -1123.969950 18.986815 BFGS: 813 16:32:59 -1126.418460 17.333937 BFGS: 814 16:32:59 -1129.252117 16.056877 BFGS: 815 16:33:00 -1132.018346 16.494428 BFGS: 816 16:33:01 -1134.663442 16.866535 BFGS: 817 16:33:02 -1137.103074 17.534443 BFGS: 818 16:33:02 -1139.468791 18.054650 BFGS: 819 16:33:03 -1141.660576 18.897480 BFGS: 820 16:33:03 -1143.826329 19.505372 BFGS: 821 16:33:04 -1145.853868 20.442915 BFGS: 822 16:33:04 -1147.873419 21.178362 BFGS: 823 16:33:05 -1149.805544 22.070267 BFGS: 824 16:33:06 -1151.745739 22.761647 BFGS: 825 16:33:06 -1153.633316 23.417676 BFGS: 826 16:33:07 -1155.558971 23.697209 BFGS: 827 16:33:08 -1157.438506 23.713747 BFGS: 828 16:33:08 -1159.427196 22.847631 BFGS: 829 16:33:09 -1161.278255 21.648317 BFGS: 830 16:33:10 -1163.436782 18.255288 BFGS: 831 16:33:10 -1164.718918 17.198851 BFGS: 832 16:33:11 -1166.249472 15.343047 BFGS: 833 16:33:11 -1166.866925 16.317770 BFGS: 834 16:33:11 -1167.050003 15.631216 BFGS: 835 16:33:12 -1167.170139 15.059687 BFGS: 836 16:33:12 -1167.304218 13.261031 BFGS: 837 16:33:13 -1167.413223 12.172686 BFGS: 838 16:33:13 -1167.538319 10.796378 BFGS: 839 16:33:14 -1167.603591 10.844496 BFGS: 840 16:33:14 -1167.633607 11.213260 BFGS: 841 16:33:15 -1167.649269 11.496738 BFGS: 842 16:33:16 -1167.657109 11.547546 BFGS: 843 16:33:16 -1167.661836 11.510097 BFGS: 844 16:33:17 -1167.664090 11.753643 BFGS: 845 16:33:17 -1167.665702 11.946373 BFGS: 846 16:33:18 -1167.666190 11.933816 BFGS: 847 16:33:18 -1167.666672 11.841860 BFGS: 848 16:33:19 -1167.666731 11.804685 BFGS: 849 16:33:19 -1167.666784 11.761962 BFGS: 850 16:33:20 -1167.666811 11.748759 BFGS: 851 16:33:20 -1167.666896 11.719756 BFGS: 852 16:33:21 -1167.667049 11.686130 BFGS: 853 16:33:21 -1167.667429 11.630469 BFGS: 854 16:33:22 -1167.668326 11.545240 BFGS: 855 16:33:22 -1167.670597 11.406577 BFGS: 856 16:33:23 -1167.676359 11.247050 BFGS: 857 16:33:23 -1167.691240 11.367733 BFGS: 858 16:33:24 -1167.729490 11.512502 BFGS: 859 16:33:24 -1167.826042 11.603123 BFGS: 860 16:33:25 -1168.068252 11.452730 BFGS: 861 16:33:25 -1168.616454 10.636868 BFGS: 862 16:33:25 -1169.633351 8.295934 BFGS: 863 16:33:26 -1170.554247 5.385786 BFGS: 864 16:33:26 -1171.176063 5.059885 BFGS: 865 16:33:27 -1171.361200 3.779690 BFGS: 866 16:33:28 -1171.381468 3.460249 BFGS: 867 16:33:28 -1171.386302 3.465784 BFGS: 868 16:33:29 -1171.388281 3.467559 BFGS: 869 16:33:29 -1171.389031 3.466203 BFGS: 870 16:33:30 -1171.390476 3.462791 BFGS: 871 16:33:31 -1171.391552 3.459328 BFGS: 872 16:33:31 -1171.399571 3.439459 BFGS: 873 16:33:32 -1171.415849 3.408691 BFGS: 874 16:33:32 -1171.462542 4.420272 BFGS: 875 16:33:33 -1171.580122 7.305167 BFGS: 876 16:33:33 -1171.861609 11.479914 BFGS: 877 16:33:34 -1172.452625 15.811865 BFGS: 878 16:33:35 -1173.140885 15.566977 BFGS: 879 16:33:35 -1173.847603 11.356488 BFGS: 880 16:33:36 -1174.323949 3.573130 BFGS: 881 16:33:37 -1174.362773 1.416091 BFGS: 882 16:33:37 -1174.366291 0.999383 BFGS: 883 16:33:38 -1174.366617 1.012007 BFGS: 884 16:33:38 -1174.366786 1.007601 BFGS: 885 16:33:39 -1174.366831 1.006236 BFGS: 886 16:33:39 -1174.366868 1.002866 BFGS: 887 16:33:40 -1174.366891 1.001523 BFGS: 888 16:33:41 -1174.367019 0.995304 BFGS: 889 16:33:41 -1174.367300 0.985427 BFGS: 890 16:33:42 -1174.368082 0.964323 BFGS: 891 16:33:43 -1174.370032 0.930255 BFGS: 892 16:33:43 -1174.374915 1.218674 BFGS: 893 16:33:44 -1174.386057 1.556061 BFGS: 894 16:33:45 -1174.407520 1.785807 BFGS: 895 16:33:46 -1174.432002 1.399017 BFGS: 896 16:33:46 -1174.447882 0.549585 BFGS: 897 16:33:47 -1174.450952 0.104495 BFGS: 898 16:33:47 -1174.451158 0.005237 BFGS: 899 16:33:48 -1174.451160 0.001366 BFGS: 900 16:33:48 -1174.451160 0.000541 BFGS: 901 16:33:49 -1174.451160 0.000182 BFGS: 902 16:33:50 -1174.451160 0.000053 BFGS: 903 16:33:50 -1174.451160 0.000008 BFGS: 904 16:33:50 -1174.451160 0.000002 BFGS: 905 16:33:51 -1174.451160 0.000000 BFGS: 906 16:33:52 -1174.451160 0.000000 BFGS: 907 16:33:52 -1174.451160 0.000000 BFGS: 908 16:33:53 -1174.451160 0.000000 BFGS: 909 16:33:54 -1174.451160 0.000000 Minimization converged after 909 steps. Maximum force component: 8.62157168709599e-09 eV/Angstrom Maximum stress component: 1.468103524070094e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[5.34274545e-03 2.50000000e-01 6.64764466e-01] [4.94657255e-01 7.50000000e-01 1.64764466e-01] [9.94657255e-01 7.50000000e-01 3.35235534e-01] [5.05342745e-01 2.50000000e-01 8.35235534e-01] [5.58514724e-01 2.50000000e-01 5.38133708e-01] [9.41485276e-01 7.50000000e-01 3.81337077e-02] [4.41485276e-01 7.50000000e-01 4.61866292e-01] [5.85147237e-02 2.50000000e-01 9.61866292e-01] [2.95603031e-01 6.22245077e-01 4.31772099e-01] [2.04396969e-01 3.77754923e-01 9.31772099e-01] [7.04396969e-01 1.22245077e-01 5.68227901e-01] [7.95603031e-01 8.77754923e-01 6.82279008e-02] [7.04396969e-01 3.77754923e-01 5.68227901e-01] [7.95603031e-01 6.22245077e-01 6.82279008e-02] [2.95603031e-01 8.77754923e-01 4.31772099e-01] [2.04396969e-01 1.22245077e-01 9.31772099e-01] [5.12768305e-01 2.50000000e-01 6.48330472e-01] [9.87231695e-01 7.50000000e-01 1.48330472e-01] [4.87231695e-01 7.50000000e-01 3.51669528e-01] [1.27683046e-02 2.50000000e-01 8.51669528e-01] [5.19416485e-01 2.50000000e-01 2.87777471e-02] [9.80583515e-01 7.50000000e-01 5.28777747e-01] [4.80583515e-01 7.50000000e-01 9.71222253e-01] [1.94164846e-02 2.50000000e-01 4.71222253e-01] [3.63441783e-01 2.50000000e-01 3.95960519e-01] [1.36558217e-01 7.50000000e-01 8.95960519e-01] [6.36558217e-01 7.50000000e-01 6.04039481e-01] [8.63441783e-01 2.50000000e-01 1.04039481e-01] [6.71181637e-01 2.18537707e-04 4.63668443e-01] [8.28818363e-01 9.99781462e-01 9.63668443e-01] [3.28818363e-01 5.00218538e-01 5.36331557e-01] [1.71181637e-01 4.99781462e-01 3.63315574e-02] [3.28818363e-01 9.99781462e-01 5.36331557e-01] [1.71181637e-01 2.18537707e-04 3.63315574e-02] [6.71181637e-01 4.99781462e-01 4.63668443e-01] [8.28818363e-01 5.00218538e-01 9.63668443e-01]] cellpar = Cell([[3.1991964605547305, 1.530833342962742e-35, 0.0], [-7.794920786801588e-35, 2.417728387571506, 0.0], [0.0, 0.0, 8.437945595873813]]) forces = [[ 8.62157169e-09 1.52580112e-29 7.63136175e-10] [-8.62157169e-09 3.05160225e-29 7.63136175e-10] [-8.62157169e-09 -1.52580112e-29 -7.63136175e-10] [ 8.62157169e-09 4.12547012e-44 -7.63136175e-10] [ 3.11266859e-09 3.05160225e-28 5.16201538e-09] [-3.11266859e-09 6.10320449e-29 5.16201538e-09] [-3.11266859e-09 6.10320449e-29 -5.16201538e-09] [ 3.11266859e-09 6.10320449e-29 -5.16201538e-09] [ 6.01518256e-10 -2.97782313e-09 3.03065921e-09] [-6.01518256e-10 2.97782313e-09 3.03065921e-09] [-6.01518256e-10 -2.97782313e-09 -3.03065921e-09] [ 6.01518256e-10 2.97782313e-09 -3.03065921e-09] [-6.01518256e-10 2.97782313e-09 -3.03065921e-09] [ 6.01518256e-10 -2.97782313e-09 -3.03065921e-09] [ 6.01518256e-10 2.97782313e-09 3.03065921e-09] [-6.01518256e-10 -2.97782313e-09 3.03065921e-09] [-8.28037317e-09 -6.10320449e-29 2.35979495e-09] [ 8.28037317e-09 3.96220473e-44 2.35979495e-09] [ 8.28037317e-09 3.05160225e-29 -2.35979495e-09] [-8.28037317e-09 6.10320449e-29 -2.35979495e-09] [ 3.03466753e-09 -3.05160225e-29 1.06392489e-09] [-3.03466753e-09 -1.45210533e-44 1.06392489e-09] [-3.03466753e-09 -1.45210533e-44 -1.06392489e-09] [ 3.03466753e-09 3.05160225e-29 -1.06392489e-09] [-4.49446219e-10 -2.15062522e-45 9.66029285e-10] [ 4.49446219e-10 -1.52580112e-29 9.66029285e-10] [ 4.49446219e-10 2.15062522e-45 -9.66029285e-10] [-4.49446219e-10 -2.15062522e-45 -9.66029285e-10] [ 3.48177880e-10 7.21530814e-10 -2.40372204e-09] [-3.48177880e-10 -7.21530814e-10 -2.40372204e-09] [-3.48177880e-10 7.21530814e-10 2.40372204e-09] [ 3.48177880e-10 -7.21530814e-10 2.40372204e-09] [-3.48177880e-10 -7.21530814e-10 2.40372204e-09] [ 3.48177880e-10 7.21530814e-10 2.40372204e-09] [ 3.48177880e-10 -7.21530814e-10 -2.40372204e-09] [-3.48177880e-10 7.21530814e-10 -2.40372204e-09]] stress = [-1.46810352e-09 -7.23883206e-10 -3.53925115e-10 0.00000000e+00 0.00000000e+00 -1.63181904e-30] energy per atom = -32.62364332117301 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0