element(s): ['B', 'H', 'O'] AFLOW prototype label: AB3C3_hP42_145_2a_6a_6a Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', '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: ['6.9796', '1.5257035', '0.45826013', '0.81469011', '0.29751347', '0.7917018', '0.48184276', '0.30615203', '0.76533842', '0.85418961', '0.3006616', '0.4186148', '0.082265838', '0.29800704', '0.1901469', '0.50749395', '0.30205744', '0.48399847', '0.44225726', '0.30411724', '0.059614122', '0.7890998', '0.30574719', '0.83129675', '0.21392733', '0.30001893', '0.68553888', '0.94033618', '0.29640457', '0.33248921', '0.91627123', '0.29629941', '0.35631466', '0.58716477', '0.30089484', '0.56426058', '0.35632599', '0.30439082', '0.89376165', '0.70906237', '0.30942336', '0.91712116', '0.37974812', '0.3040473'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.81469011 0.35642998 0.29751347] [0.48184276 0.69014096 0.30615203] [0.85418961 0.08885119 0.3006616 ] [0.08226584 0.66365104 0.29800704] [0.50749395 0.31734705 0.30205744] [0.44225726 0.95825879 0.30411724] [0.7890998 0.72948568 0.30574719] [0.21392733 0.38263058 0.30001893] [0.94033618 0.2547973 0.29640457] [0.91627123 0.58378202 0.29629941] [0.58716477 0.23085011 0.30089484] [0.35632599 0.79206541 0.30439082] [0.70906237 0.81530072 0.30942336] [0.37974812 0.46262696 0.3040473 ]] spacegroup = 145 cell = [[6.9796, 0, 0], [-3.4898, 6.0445109082539, 0], [0, 0, 10.6488]] ========================================= Step Time Energy fmax BFGS: 0 14:16:35 -139.745742 48.1330 BFGS: 1 14:16:35 -169.042008 19.3695 BFGS: 2 14:16:35 -172.591955 18.2325 BFGS: 3 14:16:35 -180.019665 13.6713 BFGS: 4 14:16:36 -180.275428 17.5182 BFGS: 5 14:16:36 -176.477145 31.4632 BFGS: 6 14:16:36 -179.318557 10.6815 BFGS: 7 14:16:37 -178.891347 11.8891 BFGS: 8 14:16:37 -179.762625 24.9957 BFGS: 9 14:16:38 -170.304441 80.0811 BFGS: 10 14:16:38 -180.784720 19.3857 BFGS: 11 14:16:38 -181.460930 15.0388 BFGS: 12 14:16:38 -180.119181 14.3161 BFGS: 13 14:16:39 -182.219115 14.4607 BFGS: 14 14:16:39 -184.068077 7.2103 BFGS: 15 14:16:39 -184.423266 5.7910 BFGS: 16 14:16:39 -185.153484 4.6921 BFGS: 17 14:16:40 -185.653974 3.3790 BFGS: 18 14:16:40 -186.092431 3.3074 BFGS: 19 14:16:40 -186.531183 3.2507 BFGS: 20 14:16:40 -186.939932 3.2635 BFGS: 21 14:16:41 -187.350446 3.5465 BFGS: 22 14:16:41 -187.753074 3.9229 BFGS: 23 14:16:41 -188.244775 5.1589 BFGS: 24 14:16:42 -188.657337 4.6077 BFGS: 25 14:16:42 -189.067555 4.3118 BFGS: 26 14:16:42 -189.486055 3.5427 BFGS: 27 14:16:43 -189.914874 4.2210 BFGS: 28 14:16:43 -190.344556 5.4519 BFGS: 29 14:16:44 -190.826620 5.0482 BFGS: 30 14:16:44 -191.302231 3.8161 BFGS: 31 14:16:44 -191.882643 3.6544 BFGS: 32 14:16:44 -192.549060 4.4819 BFGS: 33 14:16:45 -193.296571 4.8407 BFGS: 34 14:16:45 -194.305711 5.7154 BFGS: 35 14:16:46 -195.744917 5.6708 BFGS: 36 14:16:46 -197.523995 5.5323 BFGS: 37 14:16:46 -200.866465 6.4088 BFGS: 38 14:16:46 -205.019035 8.7128 BFGS: 39 14:16:47 -206.873757 10.9435 BFGS: 40 14:16:47 -209.638005 10.0963 BFGS: 41 14:16:47 -213.551141 17.2280 BFGS: 42 14:16:48 -218.768508 17.4284 BFGS: 43 14:16:48 -222.322764 8.0051 BFGS: 44 14:16:48 -226.628683 17.5019 BFGS: 45 14:16:49 -229.438231 23.0787 BFGS: 46 14:16:50 -231.779449 22.0077 BFGS: 47 14:16:50 -234.546830 19.7390 BFGS: 48 14:16:51 -237.113899 14.9344 BFGS: 49 14:16:51 -239.746568 12.1848 BFGS: 50 14:16:51 -241.697242 7.7069 BFGS: 51 14:16:52 -243.608625 6.0335 BFGS: 52 14:16:53 -245.222239 7.2270 BFGS: 53 14:16:53 -246.853120 12.4464 BFGS: 54 14:16:54 -248.509122 18.1788 BFGS: 55 14:16:54 -250.159968 24.6955 BFGS: 56 14:16:54 -251.746944 31.3634 BFGS: 57 14:16:55 -253.209248 37.2881 BFGS: 58 14:16:55 -254.847920 44.7002 BFGS: 59 14:16:55 -256.172908 57.0205 BFGS: 60 14:16:56 -258.121473 61.1731 BFGS: 61 14:16:56 -260.502400 62.4797 BFGS: 62 14:16:56 -263.475662 60.4807 BFGS: 63 14:16:56 -267.224508 55.2952 BFGS: 64 14:16:56 -271.639860 41.5622 BFGS: 65 14:16:57 -274.961251 34.0548 BFGS: 66 14:16:58 -278.288221 39.0595 BFGS: 67 14:16:58 -281.869709 43.7287 BFGS: 68 14:16:58 -285.696513 47.1240 BFGS: 69 14:16:59 -289.573699 32.2585 BFGS: 70 14:16:59 -292.466764 26.6801 BFGS: 71 14:17:00 -295.600748 21.3597 BFGS: 72 14:17:00 -298.907458 17.2727 BFGS: 73 14:17:00 -302.495340 18.5300 BFGS: 74 14:17:01 -305.835598 28.4510 BFGS: 75 14:17:01 -308.661401 36.4801 BFGS: 76 14:17:01 -312.554605 29.9391 BFGS: 77 14:17:02 -315.734901 26.7874 BFGS: 78 14:17:02 -319.534117 24.9878 BFGS: 79 14:17:03 -322.584497 23.8279 BFGS: 80 14:17:03 -326.336214 23.4489 BFGS: 81 14:17:03 -329.846392 22.4334 BFGS: 82 14:17:04 -334.770606 18.9876 BFGS: 83 14:17:04 -337.751760 19.5686 BFGS: 84 14:17:05 -340.848386 20.5992 BFGS: 85 14:17:05 -344.427621 20.0179 BFGS: 86 14:17:05 -347.746892 18.7367 BFGS: 87 14:17:06 -350.367005 24.1068 BFGS: 88 14:17:06 -353.246467 16.8603 BFGS: 89 14:17:07 -355.287799 11.9558 BFGS: 90 14:17:07 -357.650293 12.1093 BFGS: 91 14:17:07 -359.129707 14.9740 BFGS: 92 14:17:08 -360.497376 16.0931 BFGS: 93 14:17:08 -361.809778 17.0613 BFGS: 94 14:17:09 -363.242071 16.7876 BFGS: 95 14:17:10 -364.731898 17.3874 BFGS: 96 14:17:10 -366.264218 16.9766 BFGS: 97 14:17:11 -367.816279 16.0618 BFGS: 98 14:17:11 -369.135188 13.1320 BFGS: 99 14:17:12 -370.284553 12.7974 BFGS: 100 14:17:12 -371.195553 9.1620 BFGS: 101 14:17:13 -372.329966 8.4843 BFGS: 102 14:17:13 -373.704377 9.2979 BFGS: 103 14:17:14 -375.445095 8.3993 BFGS: 104 14:17:14 -377.175637 9.0394 BFGS: 105 14:17:15 -378.609004 8.9558 BFGS: 106 14:17:15 -380.363198 8.3333 BFGS: 107 14:17:16 -382.024122 10.4706 BFGS: 108 14:17:16 -383.835266 14.4321 BFGS: 109 14:17:17 -385.629541 17.7736 BFGS: 110 14:17:18 -387.553931 20.7934 BFGS: 111 14:17:18 -388.988513 20.3968 BFGS: 112 14:17:18 -390.779171 20.8297 BFGS: 113 14:17:19 -392.740922 19.1493 BFGS: 114 14:17:20 -394.998313 18.4883 BFGS: 115 14:17:20 -396.989554 17.2286 BFGS: 116 14:17:21 -398.990110 15.5042 BFGS: 117 14:17:21 -401.760282 16.9021 BFGS: 118 14:17:21 -404.697674 18.4901 BFGS: 119 14:17:21 -408.362054 19.7734 BFGS: 120 14:17:22 -413.013484 20.2832 BFGS: 121 14:17:22 -417.429980 20.9594 BFGS: 122 14:17:23 -418.826365 36.7973 BFGS: 123 14:17:23 -421.178948 17.1155 BFGS: 124 14:17:23 -423.516338 14.2961 BFGS: 125 14:17:24 -426.043442 19.9815 BFGS: 126 14:17:24 -428.633765 22.0254 BFGS: 127 14:17:25 -431.165128 22.2590 BFGS: 128 14:17:25 -433.600295 25.0086 BFGS: 129 14:17:26 -436.121466 25.6524 BFGS: 130 14:17:26 -438.649307 27.3361 BFGS: 131 14:17:27 -441.160071 25.8525 BFGS: 132 14:17:27 -443.417040 26.5991 BFGS: 133 14:17:28 -445.869353 28.1417 BFGS: 134 14:17:28 -448.144570 29.2324 BFGS: 135 14:17:28 -450.531388 29.6514 BFGS: 136 14:17:29 -452.796772 28.9413 BFGS: 137 14:17:29 -455.094743 27.5608 BFGS: 138 14:17:30 -457.400175 25.3882 BFGS: 139 14:17:30 -459.819726 23.0149 BFGS: 140 14:17:30 -462.300734 20.4647 BFGS: 141 14:17:31 -464.973838 18.9236 BFGS: 142 14:17:31 -467.625476 22.1015 BFGS: 143 14:17:32 -470.474680 25.8018 BFGS: 144 14:17:32 -473.367892 28.8196 BFGS: 145 14:17:32 -476.272924 30.4831 BFGS: 146 14:17:33 -478.917113 31.1872 BFGS: 147 14:17:33 -481.169041 31.5813 BFGS: 148 14:17:33 -483.087357 31.2763 BFGS: 149 14:17:34 -484.921435 32.3289 BFGS: 150 14:17:34 -486.505061 28.7822 BFGS: 151 14:17:35 -487.854084 28.2511 BFGS: 152 14:17:35 -489.057044 26.0837 BFGS: 153 14:17:36 -490.116875 24.4949 BFGS: 154 14:17:36 -491.074624 23.0042 BFGS: 155 14:17:37 -491.993714 19.6993 BFGS: 156 14:17:37 -492.751836 18.2729 BFGS: 157 14:17:37 -493.485942 14.6845 BFGS: 158 14:17:38 -494.103698 12.6236 BFGS: 159 14:17:38 -494.675303 10.0442 BFGS: 160 14:17:38 -495.210195 8.1234 BFGS: 161 14:17:39 -495.712407 7.6724 BFGS: 162 14:17:39 -496.203630 8.7495 BFGS: 163 14:17:40 -496.673661 9.6466 BFGS: 164 14:17:40 -497.136797 10.3898 BFGS: 165 14:17:41 -497.584826 11.0186 BFGS: 166 14:17:41 -498.026766 11.5521 BFGS: 167 14:17:42 -498.456686 12.0182 BFGS: 168 14:17:42 -498.882285 12.4328 BFGS: 169 14:17:43 -499.298084 12.7958 BFGS: 170 14:17:44 -499.712689 13.1456 BFGS: 171 14:17:45 -500.121685 13.4592 BFGS: 172 14:17:45 -500.530690 13.7776 BFGS: 173 14:17:46 -500.939984 14.0990 BFGS: 174 14:17:46 -501.356985 14.4173 BFGS: 175 14:17:47 -501.787399 14.7307 BFGS: 176 14:17:47 -502.240189 15.0471 BFGS: 177 14:17:48 -502.724268 15.3605 BFGS: 178 14:17:48 -503.254796 15.6812 BFGS: 179 14:17:49 -503.851082 16.0149 BFGS: 180 14:17:49 -504.542302 16.3689 BFGS: 181 14:17:49 -505.366493 16.7408 BFGS: 182 14:17:50 -506.366891 17.1515 BFGS: 183 14:17:50 -507.572798 17.5934 BFGS: 184 14:17:51 -508.820477 18.0150 BFGS: 185 14:17:51 -509.992679 18.3877 BFGS: 186 14:17:51 -511.077775 18.7346 BFGS: 187 14:17:52 -512.063913 19.0552 BFGS: 188 14:17:52 -512.936337 19.3550 BFGS: 189 14:17:53 -514.350968 19.8737 BFGS: 190 14:17:53 -514.954130 20.1078 BFGS: 191 14:17:53 -515.532180 20.3512 BFGS: 192 14:17:54 -516.096140 20.5729 BFGS: 193 14:17:54 -516.660320 20.7564 BFGS: 194 14:17:55 -517.223436 20.9274 BFGS: 195 14:17:55 -517.788915 21.0744 BFGS: 196 14:17:55 -518.354455 21.2084 BFGS: 197 14:17:56 -518.919849 21.3256 BFGS: 198 14:17:56 -519.484902 21.4290 BFGS: 199 14:17:57 -520.049791 21.5182 BFGS: 200 14:17:57 -520.615059 21.5955 BFGS: 201 14:17:57 -521.180738 21.6601 BFGS: 202 14:17:58 -521.745706 21.7108 BFGS: 203 14:17:58 -522.313693 21.7499 BFGS: 204 14:17:59 -522.880866 21.7748 BFGS: 205 14:17:59 -523.450310 21.7894 BFGS: 206 14:18:00 -524.018773 21.7879 BFGS: 207 14:18:00 -524.595603 21.8269 BFGS: 208 14:18:01 -525.168659 21.8897 BFGS: 209 14:18:01 -525.754931 21.9450 BFGS: 210 14:18:02 -526.330201 22.0003 BFGS: 211 14:18:02 -526.925532 22.0412 BFGS: 212 14:18:03 -527.505255 22.0863 BFGS: 213 14:18:03 -528.105319 22.1239 BFGS: 214 14:18:03 -528.692792 22.1555 BFGS: 215 14:18:04 -529.296009 22.9909 BFGS: 216 14:18:05 -529.891985 23.6985 BFGS: 217 14:18:05 -530.497636 24.5172 BFGS: 218 14:18:06 -531.098781 25.3014 BFGS: 219 14:18:06 -531.703974 26.0911 BFGS: 220 14:18:07 -532.309916 26.9569 BFGS: 221 14:18:07 -532.912181 27.7135 BFGS: 222 14:18:08 -533.517347 28.6340 BFGS: 223 14:18:08 -534.113188 29.3607 BFGS: 224 14:18:09 -534.714073 30.3267 BFGS: 225 14:18:09 -535.299297 30.9979 BFGS: 226 14:18:10 -535.890705 32.0073 BFGS: 227 14:18:10 -536.461912 32.5976 BFGS: 228 14:18:11 -537.039927 33.6292 BFGS: 229 14:18:11 -537.596341 34.1447 BFGS: 230 14:18:11 -538.162160 35.1602 BFGS: 231 14:18:12 -538.708503 35.6283 BFGS: 232 14:18:12 -539.264085 36.5617 BFGS: 233 14:18:13 -539.802548 36.9800 BFGS: 234 14:18:13 -540.351169 37.8088 BFGS: 235 14:18:13 -540.894749 38.2290 BFGS: 236 14:18:14 -541.446108 38.9200 BFGS: 237 14:18:14 -542.000657 39.3145 BFGS: 238 14:18:15 -542.567045 39.8841 BFGS: 239 14:18:15 -543.141857 40.2137 BFGS: 240 14:18:15 -543.730742 40.6273 BFGS: 241 14:18:16 -544.331275 40.8676 BFGS: 242 14:18:16 -544.928920 40.8996 BFGS: 243 14:18:16 -545.525728 40.9064 BFGS: 244 14:18:17 -546.121495 40.7880 BFGS: 245 14:18:17 -546.711638 41.0715 BFGS: 246 14:18:18 -547.304039 40.9550 BFGS: 247 14:18:19 -547.893379 40.7021 BFGS: 248 14:18:19 -548.453139 40.7536 BFGS: 249 14:18:20 -549.014560 40.6789 BFGS: 250 14:18:21 -549.573552 40.5469 BFGS: 251 14:18:21 -550.133404 40.3539 BFGS: 252 14:18:21 -550.686061 40.1627 BFGS: 253 14:18:22 -551.242514 39.9376 BFGS: 254 14:18:23 -551.789853 39.7711 BFGS: 255 14:18:23 -552.349781 39.5452 BFGS: 256 14:18:24 -552.894601 39.4959 BFGS: 257 14:18:24 -553.362005 39.6817 BFGS: 258 14:18:25 -554.040823 38.9347 BFGS: 259 14:18:25 -554.813274 34.9483 BFGS: 260 14:18:26 -555.507958 34.5796 BFGS: 261 14:18:26 -556.238175 33.6418 BFGS: 262 14:18:27 -556.976645 34.1002 BFGS: 263 14:18:27 -557.734488 32.9490 BFGS: 264 14:18:28 -558.496618 32.2515 BFGS: 265 14:18:28 -559.314530 32.1985 BFGS: 266 14:18:29 -560.157589 32.0136 BFGS: 267 14:18:29 -561.047854 31.7990 BFGS: 268 14:18:30 -561.979577 31.5662 BFGS: 269 14:18:30 -562.977616 31.2678 BFGS: 270 14:18:31 -564.032566 31.0103 BFGS: 271 14:18:32 -565.176467 30.6073 BFGS: 272 14:18:32 -566.381926 30.2779 BFGS: 273 14:18:33 -567.676558 29.6300 BFGS: 274 14:18:33 -568.964793 29.1018 BFGS: 275 14:18:34 -570.126891 27.6018 BFGS: 276 14:18:34 -571.361649 23.9335 BFGS: 277 14:18:34 -572.535050 22.3038 BFGS: 278 14:18:35 -573.705382 21.6186 BFGS: 279 14:18:36 -574.859546 21.3558 BFGS: 280 14:18:37 -576.008493 21.4159 BFGS: 281 14:18:37 -577.148032 21.6982 BFGS: 282 14:18:38 -578.270598 22.1072 BFGS: 283 14:18:38 -579.368891 22.5552 BFGS: 284 14:18:39 -580.440738 22.9669 BFGS: 285 14:18:39 -581.489567 23.3133 BFGS: 286 14:18:40 -582.521900 23.5839 BFGS: 287 14:18:40 -583.543565 23.8263 BFGS: 288 14:18:40 -584.562270 24.0393 BFGS: 289 14:18:41 -585.576372 24.2516 BFGS: 290 14:18:41 -586.595528 24.4198 BFGS: 291 14:18:42 -587.610443 24.6683 BFGS: 292 14:18:42 -588.636787 24.7519 BFGS: 293 14:18:43 -589.651124 25.1403 BFGS: 294 14:18:43 -590.690610 25.0604 BFGS: 295 14:18:44 -591.703203 25.5391 BFGS: 296 14:18:44 -592.741466 25.5561 BFGS: 297 14:18:45 -593.764591 25.8442 BFGS: 298 14:18:45 -594.799808 26.0360 BFGS: 299 14:18:46 -595.827939 26.1930 BFGS: 300 14:18:46 -596.862934 26.4711 BFGS: 301 14:18:47 -597.891116 26.5209 BFGS: 302 14:18:47 -598.926168 26.9014 BFGS: 303 14:18:48 -599.951593 26.8500 BFGS: 304 14:18:49 -600.982715 27.2231 BFGS: 305 14:18:49 -602.004834 27.2184 BFGS: 306 14:18:49 -603.030394 27.4854 BFGS: 307 14:18:50 -604.048499 27.5273 BFGS: 308 14:18:50 -605.069210 27.7293 BFGS: 309 14:18:50 -606.083589 27.7677 BFGS: 310 14:18:51 -607.099518 27.9365 BFGS: 311 14:18:52 -608.110105 27.9288 BFGS: 312 14:18:52 -609.122296 28.0918 BFGS: 313 14:18:53 -610.129402 28.0395 BFGS: 314 14:18:53 -611.138811 28.6356 BFGS: 315 14:18:54 -612.145068 29.0413 BFGS: 316 14:18:54 -613.152542 29.5946 BFGS: 317 14:18:54 -614.160056 30.0360 BFGS: 318 14:18:55 -615.169342 30.5447 BFGS: 319 14:18:55 -616.180290 31.0024 BFGS: 320 14:18:56 -617.193289 31.4725 BFGS: 321 14:18:57 -618.208657 31.9267 BFGS: 322 14:18:57 -619.225091 32.3623 BFGS: 323 14:18:58 -620.243762 32.8089 BFGS: 324 14:18:58 -621.263060 33.2066 BFGS: 325 14:18:59 -622.284302 33.6429 BFGS: 326 14:18:59 -623.303371 33.9817 BFGS: 327 14:18:59 -624.324226 34.4358 BFGS: 328 14:19:00 -625.339386 34.6872 BFGS: 329 14:19:00 -626.355685 35.1659 BFGS: 330 14:19:01 -627.361767 35.2948 BFGS: 331 14:19:01 -628.366280 35.7757 BFGS: 332 14:19:02 -629.356084 35.8038 BFGS: 333 14:19:02 -630.340937 36.2252 BFGS: 334 14:19:02 -631.309735 36.1855 BFGS: 335 14:19:03 -632.272043 36.4861 BFGS: 336 14:19:03 -633.220539 36.3921 BFGS: 337 14:19:04 -634.163968 36.5755 BFGS: 338 14:19:04 -635.098388 36.4261 BFGS: 339 14:19:05 -636.032438 36.5192 BFGS: 340 14:19:05 -636.963897 36.3483 BFGS: 341 14:19:06 -637.898535 36.3722 BFGS: 342 14:19:07 -638.836060 36.1982 BFGS: 343 14:19:07 -639.779884 36.1690 BFGS: 344 14:19:08 -640.729046 35.9969 BFGS: 345 14:19:09 -641.685360 35.9256 BFGS: 346 14:19:09 -642.646475 35.7625 BFGS: 347 14:19:10 -643.612591 35.6626 BFGS: 348 14:19:10 -644.582130 35.5064 BFGS: 349 14:19:11 -645.560775 35.4036 BFGS: 350 14:19:11 -646.554969 35.1145 BFGS: 351 14:19:11 -647.588600 35.0788 BFGS: 352 14:19:12 -648.674610 34.5974 BFGS: 353 14:19:12 -649.845404 34.8240 BFGS: 354 14:19:13 -651.114909 33.5580 BFGS: 355 14:19:14 -652.211153 28.2385 BFGS: 356 14:19:14 -653.779503 28.6589 BFGS: 357 14:19:15 -655.473384 28.6148 BFGS: 358 14:19:15 -657.333586 28.6311 BFGS: 359 14:19:16 -659.343156 28.4714 BFGS: 360 14:19:16 -661.453447 28.2749 BFGS: 361 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4.9146 BFGS: 995 14:25:05 -1349.674364 4.9118 BFGS: 996 14:25:06 -1349.674440 4.9021 BFGS: 997 14:25:06 -1349.674515 4.8838 BFGS: 998 14:25:07 -1349.674604 4.8554 BFGS: 999 14:25:07 -1349.674704 4.8221 BFGS: 1000 14:25:08 -1349.674817 4.7941 BFGS: 1001 14:25:08 -1349.675027 4.7653 BFGS: 1002 14:25:09 -1349.675558 4.7278 BFGS: 1003 14:25:10 -1349.676961 4.6783 BFGS: 1004 14:25:10 -1349.680728 4.6148 BFGS: 1005 14:25:11 -1349.691203 4.5319 BFGS: 1006 14:25:11 -1349.717436 4.4120 BFGS: 1007 14:25:12 -1349.771593 4.1882 BFGS: 1008 14:25:12 -1349.914118 3.8866 BFGS: 1009 14:25:13 -1350.082405 3.7356 BFGS: 1010 14:25:13 -1350.343006 3.4400 BFGS: 1011 14:25:14 -1350.477677 3.2424 BFGS: 1012 14:25:14 -1350.761292 2.7548 BFGS: 1013 14:25:15 -1350.811450 2.6355 BFGS: 1014 14:25:15 -1351.003258 2.3968 BFGS: 1015 14:25:16 -1351.031459 2.3673 BFGS: 1016 14:25:17 -1351.080310 2.3545 BFGS: 1017 14:25:17 -1351.110626 2.3284 BFGS: 1018 14:25:18 -1351.139711 2.2979 BFGS: 1019 14:25:18 -1351.163464 2.2659 BFGS: 1020 14:25:18 -1351.184469 2.2310 BFGS: 1021 14:25:19 -1351.202536 2.1961 BFGS: 1022 14:25:20 -1351.218136 2.1585 BFGS: 1023 14:25:20 -1351.231808 2.1215 BFGS: 1024 14:25:21 -1351.243717 2.1402 BFGS: 1025 14:25:21 -1351.254142 2.1620 BFGS: 1026 14:25:22 -1351.263392 2.1802 BFGS: 1027 14:25:22 -1351.271454 2.1955 BFGS: 1028 14:25:23 -1351.278656 2.2083 BFGS: 1029 14:25:23 -1351.284890 2.2181 BFGS: 1030 14:25:24 -1351.290566 2.2263 BFGS: 1031 14:25:24 -1351.295311 2.2310 BFGS: 1032 14:25:25 -1351.299956 2.2363 BFGS: 1033 14:25:25 -1351.303357 2.2356 BFGS: 1034 14:25:26 -1351.307479 2.2412 BFGS: 1035 14:25:26 -1351.309919 2.2360 BFGS: 1036 14:25:27 -1351.312678 2.2348 BFGS: 1037 14:25:27 -1351.314757 2.2289 BFGS: 1038 14:25:28 -1351.316679 2.2233 BFGS: 1039 14:25:28 -1351.318262 2.2151 BFGS: 1040 14:25:28 -1351.319637 2.2067 BFGS: 1041 14:25:29 -1351.320760 2.1960 BFGS: 1042 14:25:29 -1351.321688 2.1855 BFGS: 1043 14:25:30 -1351.322405 2.1722 BFGS: 1044 14:25:30 -1351.322951 2.1596 BFGS: 1045 14:25:31 -1351.323310 2.1430 BFGS: 1046 14:25:31 -1351.323519 2.1286 BFGS: 1047 14:25:31 -1351.323572 2.1119 BFGS: 1048 14:25:32 -1351.323599 2.1085 BFGS: 1049 14:25:32 -1351.323620 2.1044 BFGS: 1050 14:25:33 -1351.323639 2.0970 BFGS: 1051 14:25:33 -1351.323645 2.0989 BFGS: 1052 14:25:33 -1351.323647 2.1008 BFGS: 1053 14:25:34 -1351.323647 2.1011 BFGS: 1054 14:25:34 -1351.323650 2.1021 BFGS: 1055 14:25:35 -1351.323652 2.1025 BFGS: 1056 14:25:35 -1351.323660 2.1024 BFGS: 1057 14:25:36 -1351.323678 2.1016 BFGS: 1058 14:25:36 -1351.323723 2.0984 BFGS: 1059 14:25:37 -1351.323839 2.0924 BFGS: 1060 14:25:37 -1351.324139 2.0781 BFGS: 1061 14:25:38 -1351.324918 2.0531 BFGS: 1062 14:25:38 -1351.326938 1.9983 BFGS: 1063 14:25:39 -1351.332115 1.8983 BFGS: 1064 14:25:40 -1351.342552 1.7349 BFGS: 1065 14:25:40 -1351.356221 1.6969 BFGS: 1066 14:25:41 -1351.372354 1.7118 BFGS: 1067 14:25:41 -1351.390442 1.6883 BFGS: 1068 14:25:42 -1351.409292 1.6257 BFGS: 1069 14:25:42 -1351.428965 1.5320 BFGS: 1070 14:25:43 -1351.447707 1.4186 BFGS: 1071 14:25:44 -1351.465632 1.2864 BFGS: 1072 14:25:45 -1351.481545 1.1473 BFGS: 1073 14:25:45 -1351.496187 0.9959 BFGS: 1074 14:25:46 -1351.508403 0.8470 BFGS: 1075 14:25:47 -1351.519067 0.6892 BFGS: 1076 14:25:47 -1351.526867 0.5520 BFGS: 1077 14:25:48 -1351.534427 0.3767 BFGS: 1078 14:25:48 -1351.537524 0.2940 BFGS: 1079 14:25:48 -1351.540337 0.2882 BFGS: 1080 14:25:49 -1351.541833 0.2095 BFGS: 1081 14:25:49 -1351.542925 0.1050 BFGS: 1082 14:25:50 -1351.542996 0.0855 BFGS: 1083 14:25:50 -1351.543053 0.0830 BFGS: 1084 14:25:51 -1351.543100 0.0826 BFGS: 1085 14:25:51 -1351.543115 0.0828 BFGS: 1086 14:25:52 -1351.543121 0.0835 BFGS: 1087 14:25:52 -1351.543125 0.0855 BFGS: 1088 14:25:53 -1351.543128 0.0873 BFGS: 1089 14:25:53 -1351.543129 0.0890 BFGS: 1090 14:25:54 -1351.543130 0.0899 BFGS: 1091 14:25:54 -1351.543130 0.0907 BFGS: 1092 14:25:55 -1351.543130 0.0909 BFGS: 1093 14:25:55 -1351.543130 0.0913 BFGS: 1094 14:25:55 -1351.543130 0.0915 BFGS: 1095 14:25:56 -1351.543131 0.0921 BFGS: 1096 14:25:56 -1351.543133 0.0927 BFGS: 1097 14:25:57 -1351.543137 0.0935 BFGS: 1098 14:25:57 -1351.543148 0.0940 BFGS: 1099 14:25:58 -1351.543175 0.0928 BFGS: 1100 14:25:58 -1351.543238 0.0863 BFGS: 1101 14:25:58 -1351.543355 0.0731 BFGS: 1102 14:25:59 -1351.543502 0.0591 BFGS: 1103 14:25:59 -1351.543593 0.0273 BFGS: 1104 14:25:59 -1351.543614 0.0056 BFGS: 1105 14:26:00 -1351.543615 0.0016 BFGS: 1106 14:26:00 -1351.543615 0.0005 BFGS: 1107 14:26:01 -1351.543615 0.0002 BFGS: 1108 14:26:01 -1351.543615 0.0001 BFGS: 1109 14:26:02 -1351.543615 0.0000 BFGS: 1110 14:26:02 -1351.543615 0.0000 BFGS: 1111 14:26:03 -1351.543615 0.0000 BFGS: 1112 14:26:03 -1351.543615 0.0000 BFGS: 1113 14:26:04 -1351.543615 0.0000 BFGS: 1114 14:26:04 -1351.543615 0.0000 BFGS: 1115 14:26:04 -1351.543615 0.0000 Minimization converged after 1115 steps. Maximum force component: 1.543785639327096e-08 eV/Angstrom Maximum stress component: 1.0454062018828341e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', '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'] basis = [[0.36557977 0.46464824 0.08295512] [0.53535176 0.90093153 0.74962179] [0.09906847 0.63442023 0.41628846] [0.92150818 0.96579473 0.51480342] [0.03420527 0.95571345 0.18147009] [0.04428655 0.07849182 0.84813675] [0.56686274 0.21511535 0.2777908 ] [0.78488465 0.35174739 0.94445747] [0.64825261 0.43313726 0.61112413] [0.55796831 0.39484764 0.24913611] [0.60515236 0.16312067 0.91580277] [0.83687933 0.44203169 0.58246944] [0.75015137 0.42037778 0.25439014] [0.57962222 0.32977359 0.92105681] [0.67022641 0.24984863 0.58772347] [0.39040221 0.1142643 0.34415114] [0.8857357 0.27613791 0.0108178 ] [0.72386209 0.60959779 0.67748447] [0.72155405 0.54930187 0.18079103] [0.45069813 0.17225218 0.8474577 ] [0.82774782 0.27844595 0.51412437] [0.80675665 0.60455433 0.56767461] [0.39544567 0.20220233 0.23434128] [0.79779767 0.19324335 0.90100795] [0.83132002 0.19303656 0.2917661 ] [0.80696344 0.63828345 0.95843277] [0.36171655 0.16867998 0.62509944] [0.26330313 0.32016477 0.36050119] [0.67983523 0.94313837 0.02716785] [0.05686163 0.73669687 0.69383452] [0.64121524 0.38544647 0.42941669] [0.61455353 0.25576877 0.09608336] [0.74423123 0.35878476 0.76275003] [0.41477234 0.89880484 0.2221219 ] [0.10119516 0.5159675 0.88878856] [0.4840325 0.58522766 0.55545523] [0.01152466 0.54125699 0.13585469] [0.45874301 0.47026767 0.80252136] [0.52973233 0.98847534 0.46918802] [0.6165802 0.69895209 0.30980174] [0.30104791 0.91762811 0.97646841] [0.08237189 0.3834198 0.64313507]] cellpar = Cell([[3.324411719431134, 0.7187592468131455, -3.2122292537663294e-35], [-2.2846696266607034, 2.519645378259457, -4.846017580025207e-34], [-4.117416666868608e-34, -1.2398193411357535e-33, 4.9836071862843365]]) forces = [[ 4.53420219e-09 -5.05681870e-09 -1.01318824e-08] [ 2.11223236e-09 6.45514364e-09 -1.01318824e-08] [-6.64643456e-09 -1.39832494e-09 -1.01318824e-08] [ 7.42673047e-10 1.20417597e-08 1.42678762e-09] [-1.07998063e-08 -5.37770612e-09 1.42678762e-09] [ 1.00571333e-08 -6.66405357e-09 1.42678762e-09] [ 1.17158130e-08 3.08789694e-09 4.28629097e-09] [-8.53210369e-09 8.60224320e-09 4.28629097e-09] [-3.18370930e-09 -1.16901401e-08 4.28629097e-09] [-1.09743371e-08 5.47035650e-09 3.06027614e-09] [ 7.49700876e-10 -1.22392330e-08 3.06027614e-09] [ 1.02246363e-08 6.76887651e-09 3.06027614e-09] [ 6.26481488e-10 5.24514395e-09 1.66777325e-09] [-4.85566865e-09 -2.08002309e-09 1.66777325e-09] [ 4.22918716e-09 -3.16512086e-09 1.66777325e-09] [-3.46679717e-09 -6.19367928e-09 1.38026652e-09] [ 7.09728218e-09 9.45052177e-11 1.38026652e-09] [-3.63048501e-09 6.09917406e-09 1.38026652e-09] [ 7.04999390e-10 1.63058204e-09 6.88727942e-09] [-1.76462517e-09 -2.04743640e-10 6.88727942e-09] [ 1.05962578e-09 -1.42583840e-09 6.88727942e-09] [ 3.05472254e-09 -2.41763687e-09 -8.91710022e-09] [ 5.66373671e-10 3.85428576e-09 -8.91710022e-09] [-3.62109622e-09 -1.43664889e-09 -8.91710022e-09] [ 4.86544669e-09 -5.20705289e-10 1.10597047e-09] [-1.98177934e-09 4.47395308e-09 1.10597047e-09] [-2.88366735e-09 -3.95324779e-09 1.10597047e-09] [-1.02114563e-08 9.59247853e-10 4.90229663e-09] [ 4.27499514e-09 -9.32300449e-09 4.90229663e-09] [ 5.93646116e-09 8.36375664e-09 4.90229663e-09] [-3.34905269e-09 1.53655366e-09 -1.05741771e-08] [ 3.43831838e-10 -3.66864153e-09 -1.05741771e-08] [ 3.00522085e-09 2.13208787e-09 -1.05741771e-08] [-4.25357857e-09 -4.84002063e-10 2.97077399e-09] [ 2.54594737e-09 -3.44170607e-09 2.97077399e-09] [ 1.70763120e-09 3.92570813e-09 2.97077399e-09] [-1.39744736e-08 -6.67121442e-09 1.07882073e-09] [ 1.27646780e-08 -8.76664197e-09 1.07882073e-09] [ 1.20979566e-09 1.54378564e-08 1.07882073e-09] [ 7.99200890e-09 -1.08720821e-08 8.56575849e-10] [ 5.41949488e-09 1.23573238e-08 8.56575849e-10] [-1.34115038e-08 -1.48524166e-09 8.56575849e-10]] stress = [-1.04540620e-09 -1.04540620e-09 -7.54255378e-11 -2.50621662e-43 -7.97771231e-44 8.00409430e-24] energy per atom = -32.17960989016552 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0