element(s): ['B', 'H', 'O'] AFLOW prototype label: AB3C3_aP28_2_2i_6i_6i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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: 2 Parameter values for parameter set 0: ['6.9677', '1.0007894', '1.0786343', '80.2458', '88.2017', '119.9082', '0.43141257', '0.65511307', '0.74456056', '0.76344821', '0.31856657', '0.75598433', '0.45655989', '0.28102635', '0.7485458', '0.16297852', '0.34612849', '0.74991036', '0.39029559', '0.92140749', '0.74970825', '0.030640925', '0.62680596', '0.75493249', '0.80367738', '0.050796634', '0.75480879', '0.73936538', '0.69524003', '0.74371273', '0.33006455', '0.4279501', '0.74374497', '0.3043294', '0.75537371', '0.74951878', '0.65943815', '0.78189915', '0.74116704', '0.53655008', '0.19432307', '0.75163898', '0.88843063', '0.21540688', '0.76021707', '0.86439379', '0.5460887', '0.75536507'] Parameter values for parameter set 1: ['6.9765', '0.99886763', '1.0175016', '79.7996', '77.2841', '60.0509', '0.42603261', '0.22062867', '0.74413391', '0.75778699', '0.55244664', '0.75617306', '0.38489103', '0.95355436', '0.74473186', '0.15780246', '0.52782441', '0.75158569', '0.73252558', '0.18004145', '0.74885371', '0.80000042', '0.82085175', '0.74544225', '0.45067637', '0.59328519', '0.75341938', '0.024101106', '0.24477954', '0.75726818', '0.29962751', '0.11995153', '0.74240027', '0.32420477', '0.44780599', '0.7499915', '0.65372739', '0.094737454', '0.7413365', '0.88496305', '0.65416524', '0.75149403', '0.53094728', '0.679468', '0.75296792', '0.85714071', '0.32451719', '0.76292716'] 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 = [[0.43141257 0.65511307 0.74456056] [0.76344821 0.31856657 0.75598433] [0.45655989 0.28102635 0.7485458 ] [0.16297852 0.34612849 0.74991036] [0.39029559 0.92140749 0.74970825] [0.03064092 0.62680596 0.75493249] [0.80367738 0.05079663 0.75480879] [0.73936538 0.69524003 0.74371273] [0.33006455 0.4279501 0.74374497] [0.3043294 0.75537371 0.74951878] [0.65943815 0.78189915 0.74116704] [0.53655008 0.19432307 0.75163898] [0.88843063 0.21540688 0.76021707] [0.86439379 0.5460887 0.75536507]] spacegroup = 2 cell = [[6.9677, 0, 0], [-3.4769198198621, 6.0445468652539, 0], [0.23584781851601, 1.6045937296735, 7.3385215220229]] ========================================= Step Time Energy fmax BFGS: 0 17:52:57 -92.992146 47.9020 BFGS: 1 17:52:58 -112.608065 19.0391 BFGS: 2 17:52:58 -114.895160 16.4033 BFGS: 3 17:52:59 -120.498122 9.6787 BFGS: 4 17:52:59 -119.998999 17.0824 BFGS: 5 17:52:59 -118.556609 20.3080 BFGS: 6 17:52:59 -121.162643 10.3691 BFGS: 7 17:53:00 -120.376915 10.9320 BFGS: 8 17:53:00 -121.637428 10.1741 BFGS: 9 17:53:00 -120.037438 46.3938 BFGS: 10 17:53:00 -122.201433 10.1891 BFGS: 11 17:53:00 -119.113302 23.6643 BFGS: 12 17:53:01 -123.114529 5.4137 BFGS: 13 17:53:01 -123.452868 7.5928 BFGS: 14 17:53:01 -123.933078 7.3293 BFGS: 15 17:53:02 -124.515450 4.7792 BFGS: 16 17:53:02 -124.952493 4.7197 BFGS: 17 17:53:03 -125.382160 4.6483 BFGS: 18 17:53:03 -125.796270 4.3699 BFGS: 19 17:53:04 -126.205266 4.0617 BFGS: 20 17:53:04 -126.568733 4.1038 BFGS: 21 17:53:04 -126.921165 4.1589 BFGS: 22 17:53:05 -127.274000 4.2149 BFGS: 23 17:53:06 -127.627440 4.2737 BFGS: 24 17:53:07 -127.982580 4.3317 BFGS: 25 17:53:08 -128.340378 4.6692 BFGS: 26 17:53:08 -128.703403 5.1105 BFGS: 27 17:53:09 -129.073557 5.5602 BFGS: 28 17:53:10 -129.458129 5.9914 BFGS: 29 17:53:10 -129.878234 6.5394 BFGS: 30 17:53:11 -130.275823 6.9831 BFGS: 31 17:53:11 -130.868548 7.3154 BFGS: 32 17:53:12 -131.343530 7.1486 BFGS: 33 17:53:13 -131.773982 7.5399 BFGS: 34 17:53:14 -132.225459 7.5016 BFGS: 35 17:53:15 -132.677563 7.8652 BFGS: 36 17:53:16 -133.129915 8.1602 BFGS: 37 17:53:17 -133.587571 8.3861 BFGS: 38 17:53:17 -134.055564 8.5344 BFGS: 39 17:53:18 -134.542530 8.5956 BFGS: 40 17:53:19 -135.063382 8.5591 BFGS: 41 17:53:20 -135.647382 8.4706 BFGS: 42 17:53:21 -136.349698 8.9431 BFGS: 43 17:53:22 -137.231754 9.6766 BFGS: 44 17:53:23 -138.311531 10.6973 BFGS: 45 17:53:23 -139.658030 11.6302 BFGS: 46 17:53:25 -141.377287 12.4253 BFGS: 47 17:53:26 -143.577315 12.7624 BFGS: 48 17:53:27 -146.212365 12.3056 BFGS: 49 17:53:29 -147.937738 12.0501 BFGS: 50 17:53:30 -149.299961 11.9616 BFGS: 51 17:53:31 -150.645662 12.0327 BFGS: 52 17:53:32 -152.275576 12.1460 BFGS: 53 17:53:32 -153.732516 12.5731 BFGS: 54 17:53:34 -154.724906 12.4302 BFGS: 55 17:53:35 -155.692329 12.5357 BFGS: 56 17:53:36 -156.594389 12.6080 BFGS: 57 17:53:38 -157.565089 12.6955 BFGS: 58 17:53:39 -158.518818 12.7677 BFGS: 59 17:53:40 -159.520643 12.8422 BFGS: 60 17:53:41 -160.528953 12.9123 BFGS: 61 17:53:41 -161.551326 14.9306 BFGS: 62 17:53:42 -162.582650 17.5885 BFGS: 63 17:53:43 -163.601937 20.4305 BFGS: 64 17:53:45 -164.571668 23.0477 BFGS: 65 17:53:46 -165.489198 25.2464 BFGS: 66 17:53:47 -166.436223 26.1203 BFGS: 67 17:53:49 -167.402112 26.0284 BFGS: 68 17:53:50 -168.407621 24.5832 BFGS: 69 17:53:51 -169.424883 23.1824 BFGS: 70 17:53:52 -170.534480 23.9867 BFGS: 71 17:53:54 -171.703083 29.0652 BFGS: 72 17:53:54 -172.958137 33.9933 BFGS: 73 17:53:55 -174.219621 37.0884 BFGS: 74 17:53:56 -175.483503 40.2779 BFGS: 75 17:53:57 -176.729156 38.6559 BFGS: 76 17:53:58 -178.073427 48.8723 BFGS: 77 17:53:59 -179.547083 61.2843 BFGS: 78 17:53:59 -180.603769 74.0059 BFGS: 79 17:54:00 -183.380475 54.2460 BFGS: 80 17:54:01 -186.135601 38.1824 BFGS: 81 17:54:02 -188.417465 32.1321 BFGS: 82 17:54:02 -190.498848 30.7209 BFGS: 83 17:54:03 -192.387725 29.0880 BFGS: 84 17:54:04 -194.200833 27.4691 BFGS: 85 17:54:05 -196.016056 26.1863 BFGS: 86 17:54:05 -198.083415 24.5359 BFGS: 87 17:54:06 -200.363563 23.2084 BFGS: 88 17:54:06 -202.673499 20.9644 BFGS: 89 17:54:08 -204.867584 19.8769 BFGS: 90 17:54:09 -207.086578 20.7426 BFGS: 91 17:54:10 -209.173149 21.5640 BFGS: 92 17:54:11 -212.926939 21.7633 BFGS: 93 17:54:12 -216.732199 21.8568 BFGS: 94 17:54:13 -219.674555 28.8544 BFGS: 95 17:54:15 -222.061348 22.3182 BFGS: 96 17:54:15 -225.027105 17.5190 BFGS: 97 17:54:16 -227.692784 16.4340 BFGS: 98 17:54:17 -230.107231 16.4055 BFGS: 99 17:54:18 -232.418939 20.6962 BFGS: 100 17:54:19 -234.457130 24.9657 BFGS: 101 17:54:20 -236.582971 25.5933 BFGS: 102 17:54:21 -238.857016 24.6661 BFGS: 103 17:54:23 -241.210483 22.7226 BFGS: 104 17:54:23 -243.482308 21.1426 BFGS: 105 17:54:24 -245.639628 18.8261 BFGS: 106 17:54:25 -247.438525 17.9880 BFGS: 107 17:54:25 -248.851983 17.4673 BFGS: 108 17:54:26 -250.040477 16.2462 BFGS: 109 17:54:27 -251.301933 16.2142 BFGS: 110 17:54:27 -252.689672 16.1560 BFGS: 111 17:54:28 -254.168367 16.2510 BFGS: 112 17:54:29 -255.666149 15.5267 BFGS: 113 17:54:29 -257.184685 14.6080 BFGS: 114 17:54:30 -258.569914 14.3092 BFGS: 115 17:54:31 -259.915041 13.2768 BFGS: 116 17:54:32 -261.103755 12.9248 BFGS: 117 17:54:32 -262.233443 12.3811 BFGS: 118 17:54:33 -263.266523 11.7721 BFGS: 119 17:54:34 -264.274622 11.1438 BFGS: 120 17:54:34 -265.227177 11.2970 BFGS: 121 17:54:35 -266.175057 11.0346 BFGS: 122 17:54:35 -267.105699 11.0244 BFGS: 123 17:54:36 -268.036949 11.1145 BFGS: 124 17:54:37 -268.969036 11.1563 BFGS: 125 17:54:38 -269.901397 11.2312 BFGS: 126 17:54:39 -270.832091 11.3286 BFGS: 127 17:54:40 -271.756019 11.4511 BFGS: 128 17:54:40 -272.671970 11.6189 BFGS: 129 17:54:41 -273.572415 11.7860 BFGS: 130 17:54:41 -274.462822 12.3705 BFGS: 131 17:54:43 -275.325474 13.1069 BFGS: 132 17:54:44 -276.188580 14.0810 BFGS: 133 17:54:45 -277.006580 15.2932 BFGS: 134 17:54:45 -277.826708 16.3865 BFGS: 135 17:54:46 -278.618223 17.9927 BFGS: 136 17:54:47 -279.397227 19.7368 BFGS: 137 17:54:48 -280.164303 21.2061 BFGS: 138 17:54:49 -280.910794 22.8031 BFGS: 139 17:54:50 -281.653444 24.0187 BFGS: 140 17:54:51 -282.367675 25.5267 BFGS: 141 17:54:52 -283.079649 26.5456 BFGS: 142 17:54:53 -283.768758 27.8212 BFGS: 143 17:54:55 -284.450908 28.7177 BFGS: 144 17:54:56 -285.126793 29.7640 BFGS: 145 17:54:56 -285.796411 30.5161 BFGS: 146 17:54:57 -286.480250 32.0023 BFGS: 147 17:54:58 -287.160989 34.1126 BFGS: 148 17:55:00 -287.866721 35.7756 BFGS: 149 17:55:02 -288.572155 37.8772 BFGS: 150 17:55:03 -289.279661 40.0470 BFGS: 151 17:55:04 -289.986741 42.2712 BFGS: 152 17:55:06 -290.691915 44.4813 BFGS: 153 17:55:07 -291.390908 46.6654 BFGS: 154 17:55:09 -292.082346 48.7339 BFGS: 155 17:55:10 -292.762239 50.6960 BFGS: 156 17:55:11 -293.431202 52.4029 BFGS: 157 17:55:13 -294.087309 53.9131 BFGS: 158 17:55:13 -294.740411 54.9697 BFGS: 159 17:55:15 -295.390357 55.8332 BFGS: 160 17:55:16 -296.058453 55.9337 BFGS: 161 17:55:17 -296.733531 55.9450 BFGS: 162 17:55:18 -297.436625 54.8100 BFGS: 163 17:55:19 -298.134709 53.6835 BFGS: 164 17:55:20 -298.853759 51.1718 BFGS: 165 17:55:22 -299.552707 48.9651 BFGS: 166 17:55:23 -300.270229 45.5517 BFGS: 167 17:55:24 -300.969408 42.9060 BFGS: 168 17:55:25 -301.697992 39.5216 BFGS: 169 17:55:26 -302.420225 37.1262 BFGS: 170 17:55:26 -303.173283 34.3360 BFGS: 171 17:55:27 -303.923937 32.4534 BFGS: 172 17:55:29 -304.691411 30.4065 BFGS: 173 17:55:30 -305.460375 29.2959 BFGS: 174 17:55:31 -306.234006 28.5630 BFGS: 175 17:55:32 -307.004098 27.9338 BFGS: 176 17:55:34 -307.783917 27.4061 BFGS: 177 17:55:35 -308.540728 26.7983 BFGS: 178 17:55:36 -309.326968 26.3685 BFGS: 179 17:55:37 -310.089390 25.8021 BFGS: 180 17:55:38 -310.871862 25.2826 BFGS: 181 17:55:39 -311.657886 24.7154 BFGS: 182 17:55:40 -312.455389 24.0748 BFGS: 183 17:55:41 -313.261689 23.3437 BFGS: 184 17:55:42 -314.067702 22.4591 BFGS: 185 17:55:44 -314.876478 21.4627 BFGS: 186 17:55:46 -315.663908 20.3552 BFGS: 187 17:55:47 -316.449860 19.2428 BFGS: 188 17:55:49 -317.204842 18.1679 BFGS: 189 17:55:50 -317.954857 17.1738 BFGS: 190 17:55:51 -318.681806 16.2994 BFGS: 191 17:55:52 -319.405608 15.5125 BFGS: 192 17:55:53 -320.111849 14.8512 BFGS: 193 17:55:55 -320.821360 14.2410 BFGS: 194 17:55:56 -321.512885 13.7583 BFGS: 195 17:55:57 -322.213093 13.3007 BFGS: 196 17:55:58 -322.901529 12.9599 BFGS: 197 17:55:59 -323.593773 13.0995 BFGS: 198 17:56:00 -324.285631 13.1984 BFGS: 199 17:56:00 -324.974248 13.4575 BFGS: 200 17:56:01 -325.670789 13.6488 BFGS: 201 17:56:02 -326.359865 14.0130 BFGS: 202 17:56:03 -327.060634 14.2855 BFGS: 203 17:56:03 -327.756460 14.7070 BFGS: 204 17:56:03 -328.461489 15.0712 BFGS: 205 17:56:04 -329.166545 15.5123 BFGS: 206 17:56:04 -329.876725 15.9343 BFGS: 207 17:56:05 -330.587988 16.3685 BFGS: 208 17:56:05 -331.310116 16.8233 BFGS: 209 17:56:06 -332.035829 17.2973 BFGS: 210 17:56:07 -332.871282 17.7364 BFGS: 211 17:56:07 -333.679206 18.1062 BFGS: 212 17:56:08 -334.506415 18.6890 BFGS: 213 17:56:09 -335.361756 19.0018 BFGS: 214 17:56:09 -336.242406 19.7566 BFGS: 215 17:56:11 -337.170267 19.7701 BFGS: 216 17:56:12 -338.096979 20.6995 BFGS: 217 17:56:13 -339.020653 21.5697 BFGS: 218 17:56:14 -339.943356 22.3592 BFGS: 219 17:56:15 -340.863989 23.0409 BFGS: 220 17:56:15 -341.782642 23.5898 BFGS: 221 17:56:18 -342.696991 23.9767 BFGS: 222 17:56:19 -343.605716 24.1842 BFGS: 223 17:56:21 -344.506373 24.1953 BFGS: 224 17:56:22 -345.399337 24.0266 BFGS: 225 17:56:24 -346.284428 23.6770 BFGS: 226 17:56:26 -347.164039 23.1869 BFGS: 227 17:56:27 -348.041397 22.5532 BFGS: 228 17:56:28 -348.907586 21.8398 BFGS: 229 17:56:29 -349.751611 21.3140 BFGS: 230 17:56:30 -350.580598 22.8521 BFGS: 231 17:56:32 -351.400941 24.3411 BFGS: 232 17:56:33 -352.216894 25.7625 BFGS: 233 17:56:35 -353.032150 27.1694 BFGS: 234 17:56:37 -353.848644 28.5382 BFGS: 235 17:56:39 -354.666834 29.9254 BFGS: 236 17:56:40 -355.485763 31.3188 BFGS: 237 17:56:41 -356.304034 32.7357 BFGS: 238 17:56:41 -357.117601 34.1397 BFGS: 239 17:56:42 -357.925775 35.6168 BFGS: 240 17:56:43 -358.724014 37.0816 BFGS: 241 17:56:45 -359.513699 38.6488 BFGS: 242 17:56:46 -360.291055 40.1695 BFGS: 243 17:56:47 -361.060219 41.8583 BFGS: 244 17:56:49 -361.817789 43.4408 BFGS: 245 17:56:50 -362.570453 45.2284 BFGS: 246 17:56:51 -363.316569 46.9063 BFGS: 247 17:56:52 -364.062044 48.7177 BFGS: 248 17:56:53 -364.805699 50.4699 BFGS: 249 17:56:53 -365.549838 52.2356 BFGS: 250 17:56:55 -366.293698 53.9190 BFGS: 251 17:56:56 -367.038401 55.4880 BFGS: 252 17:56:57 -367.786506 56.8895 BFGS: 253 17:56:57 -368.544153 58.1076 BFGS: 254 17:56:57 -369.318646 59.1611 BFGS: 255 17:56:59 -370.114483 60.0172 BFGS: 256 17:57:00 -370.933082 60.7665 BFGS: 257 17:57:00 -371.771672 61.3152 BFGS: 258 17:57:01 -372.628396 61.8204 BFGS: 259 17:57:01 -373.495603 62.0901 BFGS: 260 17:57:03 -374.373658 62.3945 BFGS: 261 17:57:03 -375.255318 62.3809 BFGS: 262 17:57:05 -376.143160 63.0074 BFGS: 263 17:57:06 -377.029758 64.3149 BFGS: 264 17:57:08 -377.921021 65.0482 BFGS: 265 17:57:08 -378.807890 66.1050 BFGS: 266 17:57:09 -379.697428 66.5701 BFGS: 267 17:57:10 -380.585821 67.2522 BFGS: 268 17:57:11 -381.477161 67.5473 BFGS: 269 17:57:12 -382.372501 67.7894 BFGS: 270 17:57:13 -383.271235 67.9584 BFGS: 271 17:57:14 -384.183794 67.7484 BFGS: 272 17:57:15 -385.101800 67.7625 BFGS: 273 17:57:17 -386.040263 67.1944 BFGS: 274 17:57:18 -386.987805 66.8404 BFGS: 275 17:57:19 -387.954168 65.9580 BFGS: 276 17:57:19 -388.928084 67.1142 BFGS: 277 17:57:20 -389.911743 68.7994 BFGS: 278 17:57:22 -390.898498 70.0814 BFGS: 279 17:57:23 -391.886613 71.3049 BFGS: 280 17:57:24 -392.876977 72.3137 BFGS: 281 17:57:25 -393.865041 73.2080 BFGS: 282 17:57:26 -394.856104 74.0259 BFGS: 283 17:57:27 -395.845804 74.7285 BFGS: 284 17:57:28 -396.837185 75.4176 BFGS: 285 17:57:28 -397.826819 75.9887 BFGS: 286 17:57:29 -398.817419 76.5815 BFGS: 287 17:57:31 -399.806144 77.0018 BFGS: 288 17:57:31 -400.793705 77.4955 BFGS: 289 17:57:33 -401.778041 77.7313 BFGS: 290 17:57:34 -402.760961 78.0782 BFGS: 291 17:57:34 -403.739527 78.1627 BFGS: 292 17:57:35 -404.715337 78.2722 BFGS: 293 17:57:35 -405.687471 78.2470 BFGS: 294 17:57:35 -406.654607 78.0863 BFGS: 295 17:57:36 -407.617754 77.9677 BFGS: 296 17:57:37 -408.573520 77.5945 BFGS: 297 17:57:39 -409.525578 77.3263 BFGS: 298 17:57:40 -410.474255 76.8025 BFGS: 299 17:57:42 -411.419269 76.3670 BFGS: 300 17:57:42 -412.361961 75.7263 BFGS: 301 17:57:43 -413.301905 75.1581 BFGS: 302 17:57:44 -414.240771 74.3865 BFGS: 303 17:57:44 -415.176016 73.7255 BFGS: 304 17:57:45 -416.110505 72.8621 BFGS: 305 17:57:45 -417.044096 72.1043 BFGS: 306 17:57:46 -417.977114 71.1493 BFGS: 307 17:57:46 -418.909412 70.3059 BFGS: 308 17:57:47 -419.840629 69.2733 BFGS: 309 17:57:47 -420.771875 68.3344 BFGS: 310 17:57:48 -421.700463 67.2342 BFGS: 311 17:57:48 -422.629684 66.2123 BFGS: 312 17:57:49 -423.555667 65.0524 BFGS: 313 17:57:50 -424.481499 63.9553 BFGS: 314 17:57:51 -425.405767 62.7056 BFGS: 315 17:57:51 -426.331266 61.5218 BFGS: 316 17:57:52 -427.254962 60.1966 BFGS: 317 17:57:54 -428.179244 58.9343 BFGS: 318 17:57:55 -429.101495 57.5635 BFGS: 319 17:57:56 -430.021047 56.2599 BFGS: 320 17:57:57 -430.937956 54.8761 BFGS: 321 17:57:58 -431.853066 53.5583 BFGS: 322 17:57:59 -432.764601 52.2010 BFGS: 323 17:57:59 -433.673308 50.9254 BFGS: 324 17:58:00 -434.578481 49.6483 BFGS: 325 17:58:00 -435.481322 48.4453 BFGS: 326 17:58:00 -436.382997 47.2662 BFGS: 327 17:58:01 -437.281805 46.1555 BFGS: 328 17:58:01 -438.181636 45.0828 BFGS: 329 17:58:02 -439.081424 44.0654 BFGS: 330 17:58:03 -439.983690 43.0798 BFGS: 331 17:58:03 -440.887206 42.1386 BFGS: 332 17:58:04 -441.793478 41.2266 BFGS: 333 17:58:04 -442.703165 40.3391 BFGS: 334 17:58:05 -443.613592 39.4781 BFGS: 335 17:58:07 -444.527162 39.8930 BFGS: 336 17:58:08 -445.443663 40.3702 BFGS: 337 17:58:09 -446.363545 41.0227 BFGS: 338 17:58:10 -447.287651 41.9443 BFGS: 339 17:58:11 -448.216247 42.8596 BFGS: 340 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14.2243 BFGS: 1385 18:28:41 -917.957320 13.7373 BFGS: 1386 18:28:44 -918.094134 13.7414 BFGS: 1387 18:28:46 -918.224041 13.8563 BFGS: 1388 18:28:49 -918.351848 13.9459 BFGS: 1389 18:28:50 -918.474113 13.9762 BFGS: 1390 18:28:53 -918.593226 13.9767 BFGS: 1391 18:28:55 -918.707413 13.9320 BFGS: 1392 18:28:56 -918.817711 13.8550 BFGS: 1393 18:28:59 -918.923222 13.7443 BFGS: 1394 18:29:01 -919.024709 13.6119 BFGS: 1395 18:29:03 -919.121485 13.4306 BFGS: 1396 18:29:06 -919.213973 13.2366 BFGS: 1397 18:29:07 -919.301995 13.0039 BFGS: 1398 18:29:09 -919.385820 12.7610 BFGS: 1399 18:29:13 -919.465319 12.4750 BFGS: 1400 18:29:16 -919.540706 12.1891 BFGS: 1401 18:29:18 -919.612035 11.8648 BFGS: 1402 18:29:19 -919.679536 11.5415 BFGS: 1403 18:29:21 -919.743360 11.1868 BFGS: 1404 18:29:24 -919.803497 10.8223 BFGS: 1405 18:29:28 -919.860206 10.4372 BFGS: 1406 18:29:31 -919.913640 10.0504 BFGS: 1407 18:29:33 -919.963982 9.6378 BFGS: 1408 18:29:37 -920.011466 9.3329 BFGS: 1409 18:29:38 -920.056193 9.4114 BFGS: 1410 18:29:40 -920.098531 9.4914 BFGS: 1411 18:29:42 -920.138675 9.5621 BFGS: 1412 18:29:45 -920.176878 9.6296 BFGS: 1413 18:29:48 -920.213430 9.6911 BFGS: 1414 18:29:50 -920.248649 9.7543 BFGS: 1415 18:29:53 -920.283267 9.8038 BFGS: 1416 18:29:55 -920.317501 9.8530 BFGS: 1417 18:29:56 -920.352841 9.8827 BFGS: 1418 18:29:59 -920.389680 9.9043 BFGS: 1419 18:30:03 -920.431645 9.8837 BFGS: 1420 18:30:04 -920.478480 9.8168 BFGS: 1421 18:30:08 -920.542096 9.6062 BFGS: 1422 18:30:10 -920.595577 9.3258 BFGS: 1423 18:30:13 -920.646940 9.0176 BFGS: 1424 18:30:15 -920.690221 8.7609 BFGS: 1425 18:30:16 -920.733192 8.5133 BFGS: 1426 18:30:20 -920.779245 8.4413 BFGS: 1427 18:30:23 -920.830597 8.2538 BFGS: 1428 18:30:23 -920.893277 8.1287 BFGS: 1429 18:30:27 -920.973508 7.7359 BFGS: 1430 18:30:29 -921.091432 7.2764 BFGS: 1431 18:30:30 -921.304506 6.2343 BFGS: 1432 18:30:32 -921.572632 5.9670 BFGS: 1433 18:30:35 -921.695370 5.9358 BFGS: 1434 18:30:38 -921.799792 5.7567 BFGS: 1435 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18:32:39 -923.787570 1.6917 BFGS: 1487 18:32:42 -923.820852 1.3821 BFGS: 1488 18:32:44 -923.851030 1.5651 BFGS: 1489 18:32:45 -923.874601 1.5394 BFGS: 1490 18:32:46 -923.885351 1.3380 BFGS: 1491 18:32:47 -923.892096 1.0506 BFGS: 1492 18:32:48 -923.894584 0.9175 BFGS: 1493 18:32:50 -923.895361 0.8665 BFGS: 1494 18:32:53 -923.895749 0.8453 BFGS: 1495 18:32:57 -923.896118 0.8331 BFGS: 1496 18:32:58 -923.896515 0.8221 BFGS: 1497 18:32:59 -923.896930 0.8006 BFGS: 1498 18:33:00 -923.897407 0.7687 BFGS: 1499 18:33:03 -923.897896 0.7396 BFGS: 1500 18:33:06 -923.898597 0.7204 BFGS: 1501 18:33:09 -923.899841 0.7174 BFGS: 1502 18:33:11 -923.902246 0.8485 BFGS: 1503 18:33:13 -923.906903 1.0831 BFGS: 1504 18:33:15 -923.913876 1.3595 BFGS: 1505 18:33:16 -923.921294 1.5038 BFGS: 1506 18:33:17 -923.929296 1.5833 BFGS: 1507 18:33:17 -923.937737 1.6309 BFGS: 1508 18:33:19 -923.946559 1.6615 BFGS: 1509 18:33:23 -923.955668 1.6838 BFGS: 1510 18:33:27 -923.965053 1.7029 BFGS: 1511 18:33:30 -923.974616 1.8152 BFGS: 1512 18:33:32 -923.984440 1.9453 BFGS: 1513 18:33:34 -923.994454 2.0706 BFGS: 1514 18:33:38 -924.004678 2.1917 BFGS: 1515 18:33:40 -924.014966 2.3113 BFGS: 1516 18:33:44 -924.025365 2.4258 BFGS: 1517 18:33:45 -924.035565 2.5298 BFGS: 1518 18:33:47 -924.045504 2.6181 BFGS: 1519 18:33:50 -924.055936 2.6899 BFGS: 1520 18:33:53 -924.068830 2.7752 BFGS: 1521 18:33:55 -924.080745 2.8821 BFGS: 1522 18:33:57 -924.094470 2.9710 BFGS: 1523 18:34:01 -924.107120 3.0623 BFGS: 1524 18:34:02 -924.121392 3.1447 BFGS: 1525 18:34:04 -924.134292 3.2250 BFGS: 1526 18:34:05 -924.148997 3.2933 BFGS: 1527 18:34:06 -924.161972 3.3520 BFGS: 1528 18:34:08 -924.177339 3.4102 BFGS: 1529 18:34:09 -924.190338 3.4528 BFGS: 1530 18:34:11 -924.205941 3.4910 BFGS: 1531 18:34:11 -924.219388 3.5186 BFGS: 1532 18:34:13 -924.235344 3.5424 BFGS: 1533 18:34:15 -924.249297 3.5555 BFGS: 1534 18:34:16 -924.266196 3.5643 BFGS: 1535 18:34:16 -924.280775 3.5651 BFGS: 1536 18:34:18 -924.299174 3.5751 BFGS: 1537 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6.5452 BFGS: 1563 18:35:14 -927.956013 6.6238 BFGS: 1564 18:35:16 -927.975799 7.3266 BFGS: 1565 18:35:19 -927.996853 7.8034 BFGS: 1566 18:35:21 -928.024977 7.6759 BFGS: 1567 18:35:23 -928.049567 8.2393 BFGS: 1568 18:35:24 -928.083855 8.5423 BFGS: 1569 18:35:26 -928.114721 8.3671 BFGS: 1570 18:35:27 -928.153507 8.3732 BFGS: 1571 18:35:31 -928.188831 8.1998 BFGS: 1572 18:35:35 -928.226645 8.0326 BFGS: 1573 18:35:37 -928.263784 7.8608 BFGS: 1574 18:35:40 -928.301417 7.6422 BFGS: 1575 18:35:41 -928.339247 7.4491 BFGS: 1576 18:35:42 -928.377710 7.2041 BFGS: 1577 18:35:46 -928.417088 6.9771 BFGS: 1578 18:35:48 -928.457543 6.7214 BFGS: 1579 18:35:49 -928.499447 6.5141 BFGS: 1580 18:35:51 -928.543186 6.5386 BFGS: 1581 18:35:53 -928.588900 6.5489 BFGS: 1582 18:35:53 -928.637260 6.5452 BFGS: 1583 18:35:54 -928.688155 6.5264 BFGS: 1584 18:35:55 -928.742262 6.4854 BFGS: 1585 18:35:56 -928.800225 6.4287 BFGS: 1586 18:35:59 -928.862449 6.3512 BFGS: 1587 18:36:00 -928.929607 6.2510 BFGS: 1588 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1.2307 BFGS: 1665 18:39:01 -932.489343 1.0839 BFGS: 1666 18:39:03 -932.507008 1.0672 BFGS: 1667 18:39:07 -932.523515 1.1093 BFGS: 1668 18:39:11 -932.540463 1.1906 BFGS: 1669 18:39:13 -932.558765 1.3294 BFGS: 1670 18:39:16 -932.584242 1.6848 BFGS: 1671 18:39:17 -932.618392 2.0526 BFGS: 1672 18:39:20 -932.664516 2.4981 BFGS: 1673 18:39:23 -932.722819 2.8036 BFGS: 1674 18:39:26 -932.795102 3.2829 BFGS: 1675 18:39:28 -932.845033 3.7340 BFGS: 1676 18:39:29 -932.915550 4.1577 BFGS: 1677 18:39:32 -932.969061 4.5864 BFGS: 1678 18:39:35 -933.053439 2.9496 BFGS: 1679 18:39:36 -933.105809 2.8821 BFGS: 1680 18:39:38 -933.164663 2.9334 BFGS: 1681 18:39:40 -933.227873 2.9188 BFGS: 1682 18:39:43 -933.294361 2.9261 BFGS: 1683 18:39:46 -933.363030 2.8159 BFGS: 1684 18:39:49 -933.431622 2.7478 BFGS: 1685 18:39:51 -933.498111 2.9832 BFGS: 1686 18:39:54 -933.557875 3.2614 BFGS: 1687 18:39:56 -933.609331 3.1836 BFGS: 1688 18:39:58 -933.652229 3.2599 BFGS: 1689 18:40:01 -933.685760 2.8870 BFGS: 1690 18:40:04 -933.715384 2.7295 BFGS: 1691 18:40:07 -933.737787 2.5364 BFGS: 1692 18:40:10 -933.758237 2.2542 BFGS: 1693 18:40:11 -933.774014 1.9831 BFGS: 1694 18:40:13 -933.787765 1.6766 BFGS: 1695 18:40:14 -933.797879 1.3695 BFGS: 1696 18:40:16 -933.805522 1.1751 BFGS: 1697 18:40:17 -933.810105 1.1177 BFGS: 1698 18:40:21 -933.812264 1.1806 BFGS: 1699 18:40:23 -933.815485 1.3034 BFGS: 1700 18:40:23 -933.820099 1.3950 BFGS: 1701 18:40:24 -933.823892 1.2099 BFGS: 1702 18:40:25 -933.826295 1.1089 BFGS: 1703 18:40:26 -933.827497 0.9415 BFGS: 1704 18:40:28 -933.828062 1.0211 BFGS: 1705 18:40:30 -933.828256 1.0500 BFGS: 1706 18:40:34 -933.828340 1.0424 BFGS: 1707 18:40:35 -933.828387 1.0412 BFGS: 1708 18:40:37 -933.828412 1.0388 BFGS: 1709 18:40:41 -933.828427 1.0378 BFGS: 1710 18:40:45 -933.828437 1.0422 BFGS: 1711 18:40:47 -933.828444 1.0463 BFGS: 1712 18:40:51 -933.828449 1.0556 BFGS: 1713 18:40:52 -933.828453 1.0605 BFGS: 1714 18:40:55 -933.828456 1.0657 BFGS: 1715 18:40:57 -933.828457 1.0658 BFGS: 1716 18:41:01 -933.828458 1.0661 BFGS: 1717 18:41:05 -933.828458 1.0648 BFGS: 1718 18:41:07 -933.828459 1.0640 BFGS: 1719 18:41:08 -933.828459 1.0631 BFGS: 1720 18:41:11 -933.828459 1.0627 BFGS: 1721 18:41:11 -933.828459 1.0625 BFGS: 1722 18:41:14 -933.828459 1.0630 BFGS: 1723 18:41:15 -933.828459 1.0633 BFGS: 1724 18:41:18 -933.828459 1.0639 BFGS: 1725 18:41:19 -933.828459 1.0641 BFGS: 1726 18:41:21 -933.828459 1.0644 BFGS: 1727 18:41:24 -933.828459 1.0643 BFGS: 1728 18:41:25 -933.828459 1.0643 BFGS: 1729 18:41:26 -933.828459 1.0643 BFGS: 1730 18:41:29 -933.828459 1.0643 BFGS: 1731 18:41:32 -933.828459 1.0643 BFGS: 1732 18:41:34 -933.828459 1.0643 BFGS: 1733 18:41:37 -933.828459 1.0643 BFGS: 1734 18:41:40 -933.828459 1.0644 BFGS: 1735 18:41:41 -933.828459 1.0644 BFGS: 1736 18:41:42 -933.828459 1.0644 BFGS: 1737 18:41:44 -933.828459 1.0644 BFGS: 1738 18:41:46 -933.828459 1.0644 BFGS: 1739 18:41:50 -933.828459 1.0644 BFGS: 1740 18:41:52 -933.828459 1.0644 BFGS: 1741 18:41:56 -933.828459 1.0643 BFGS: 1742 18:42:00 -933.828459 1.0641 BFGS: 1743 18:42:02 -933.828459 1.0637 BFGS: 1744 18:42:04 -933.828459 1.0629 BFGS: 1745 18:42:07 -933.828460 1.0614 BFGS: 1746 18:42:08 -933.828460 1.0590 BFGS: 1747 18:42:10 -933.828462 1.0548 BFGS: 1748 18:42:11 -933.828466 1.0481 BFGS: 1749 18:42:15 -933.828468 1.0178 BFGS: 1750 18:42:16 -933.828483 1.0318 BFGS: 1751 18:42:20 -933.828507 1.0448 BFGS: 1752 18:42:23 -933.828590 1.0700 BFGS: 1753 18:42:24 -933.828786 1.1114 BFGS: 1754 18:42:26 -933.829157 1.1457 BFGS: 1755 18:42:30 -933.830464 1.2048 BFGS: 1756 18:42:31 -933.833697 1.2574 BFGS: 1757 18:42:34 -933.840824 1.2570 BFGS: 1758 18:42:36 -933.854837 1.0686 BFGS: 1759 18:42:38 -933.872310 0.6646 BFGS: 1760 18:42:40 -933.884453 0.3549 BFGS: 1761 18:42:43 -933.887878 0.1522 BFGS: 1762 18:42:47 -933.888226 0.0632 BFGS: 1763 18:42:49 -933.888255 0.0267 BFGS: 1764 18:42:51 -933.888262 0.0059 BFGS: 1765 18:42:53 -933.888263 0.0017 BFGS: 1766 18:42:56 -933.888263 0.0011 BFGS: 1767 18:42:57 -933.888263 0.0006 BFGS: 1768 18:42:59 -933.888263 0.0001 BFGS: 1769 18:43:00 -933.888263 0.0001 BFGS: 1770 18:43:04 -933.888263 0.0000 BFGS: 1771 18:43:05 -933.888263 0.0000 BFGS: 1772 18:43:09 -933.888263 0.0000 BFGS: 1773 18:43:11 -933.888263 0.0000 BFGS: 1774 18:43:14 -933.888263 0.0000 BFGS: 1775 18:43:15 -933.888263 0.0000 BFGS: 1776 18:43:17 -933.888263 0.0000 BFGS: 1777 18:43:20 -933.888263 0.0000 BFGS: 1778 18:43:21 -933.888263 0.0000 BFGS: 1779 18:43:23 -933.888263 0.0000 BFGS: 1780 18:43:23 -933.888263 0.0000 Minimization converged after 1780 steps. Maximum force component: 4.6631666961540795e-09 eV/Angstrom Maximum stress component: 3.182306603159991e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.84247486 0.8211109 0.68672806] [0.15752514 0.1788891 0.31327194] [0.81080913 0.06198378 0.93651839] [0.18919087 0.93801622 0.06348161] [0.6067908 0.37394226 0.8439725 ] [0.3932092 0.62605774 0.1560275 ] [0.28659393 0.42556495 0.83676699] [0.71340607 0.57443505 0.16323301] [0.11715875 0.57800275 0.68048695] [0.88284125 0.42199725 0.31951305] [0.7990252 0.49981108 0.67678633] [0.2009748 0.50018892 0.32321367] [0.19231189 0.50607656 0.45676214] [0.80768811 0.49392344 0.54323786] [0.78911982 0.39028356 0.80379375] [0.21088018 0.60971644 0.19620625] [0.5441846 0.51678956 0.65222059] [0.4558154 0.48321044 0.34777941] [0.18192063 0.43222049 0.99454272] [0.81807937 0.56777951 0.00545728] [0.308996 0.83071955 0.49681372] [0.691004 0.16928045 0.50318628] [0.69698932 0.30596207 0.13654585] [0.30301068 0.69403793 0.86345415] [0.81767395 0.33329658 0.65859606] [0.18232605 0.66670342 0.34140394] [0.15766137 0.1671074 0.67378896] [0.84233863 0.8328926 0.32621104]] cellpar = Cell([[-0.04283522361573245, -3.296148519356184, -0.6202639521997517], [1.1380862510945504, 6.806454607481527, -1.4090559315770648], [3.513881527604876, 2.182732774891797, 0.8183643814002713]]) forces = [[-4.66316670e-09 -4.68319859e-11 3.51096195e-10] [ 4.66316670e-09 4.68319859e-11 -3.51096195e-10] [-1.22900244e-09 -1.74202902e-09 -5.84066361e-10] [ 1.22900244e-09 1.74202902e-09 5.84066361e-10] [ 4.64082781e-10 1.04154541e-09 1.45762523e-09] [-4.64082781e-10 -1.04154541e-09 -1.45762523e-09] [-2.76235724e-09 1.32748548e-09 6.96314981e-10] [ 2.76235724e-09 -1.32748548e-09 -6.96314981e-10] [ 2.06436841e-09 -1.73075779e-09 -1.35889878e-09] [-2.06436841e-09 1.73075779e-09 1.35889878e-09] [-1.55083276e-09 3.24485793e-10 1.11245507e-09] [ 1.55083276e-09 -3.24485793e-10 -1.11245507e-09] [ 1.81547068e-09 3.31169785e-11 -8.65002817e-10] [-1.81547068e-09 -3.31169785e-11 8.65002817e-10] [-5.79560845e-11 6.77441077e-10 6.53968371e-10] [ 5.79560845e-11 -6.77441077e-10 -6.53968371e-10] [-6.76112131e-10 -1.41719846e-09 -1.15470413e-09] [ 6.76112131e-10 1.41719846e-09 1.15470413e-09] [-1.37805636e-09 7.11557319e-10 7.53846080e-10] [ 1.37805636e-09 -7.11557319e-10 -7.53846080e-10] [ 4.22599910e-09 4.57604362e-09 -3.70542965e-09] [-4.22599910e-09 -4.57604362e-09 3.70542965e-09] [ 1.03357761e-09 -1.10119232e-09 1.31735477e-09] [-1.03357761e-09 1.10119232e-09 -1.31735477e-09] [ 7.97895815e-10 8.68433070e-11 -3.13721257e-09] [-7.97895815e-10 -8.68433070e-11 3.13721257e-09] [-1.30399022e-09 2.14780951e-09 -2.90572108e-10] [ 1.30399022e-09 -2.14780951e-09 2.90572108e-10]] stress = [ 2.20210332e-12 -3.18230660e-10 2.95684282e-10 -2.47128168e-10 1.27214083e-10 -4.03470623e-11] energy per atom = -33.35315226441769 =============================================== ==== 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 = [[0.42603261 0.22062867 0.74413391] [0.75778699 0.55244664 0.75617306] [0.38489103 0.95355436 0.74473186] [0.15780246 0.52782441 0.75158569] [0.73252558 0.18004145 0.74885371] [0.80000042 0.82085175 0.74544225] [0.45067637 0.59328519 0.75341938] [0.02410111 0.24477954 0.75726818] [0.29962751 0.11995153 0.74240027] [0.32420477 0.44780599 0.7499915 ] [0.65372739 0.09473745 0.7413365 ] [0.88496305 0.65416524 0.75149403] [0.53094728 0.679468 0.75296792] [0.85714071 0.32451719 0.76292716]] spacegroup = 2 cell = [[6.9765, 0, 0], [3.4789373108694, 6.0380776035954, 0], [1.5625219249489, 0.55056078428829, 6.9025741587366]] ========================================= Step Time Energy fmax BFGS: 0 18:43:29 -93.503324 48.1692 BFGS: 1 18:43:29 -113.057546 19.3725 BFGS: 2 18:43:30 -115.397323 18.0918 BFGS: 3 18:43:31 -120.326761 14.4246 BFGS: 4 18:43:31 -120.835681 16.5931 BFGS: 5 18:43:31 -118.644646 29.0409 BFGS: 6 18:43:32 -120.078434 10.7249 BFGS: 7 18:43:32 -119.891260 11.7527 BFGS: 8 18:43:32 -120.958343 29.5917 BFGS: 9 18:43:32 -112.606298 79.6051 BFGS: 10 18:43:32 -122.069623 11.0614 BFGS: 11 18:43:32 -122.644364 7.0192 BFGS: 12 18:43:33 -122.071903 16.3411 BFGS: 13 18:43:33 -123.749920 10.7526 BFGS: 14 18:43:34 -123.397223 15.3112 BFGS: 15 18:43:34 -124.574257 5.0755 BFGS: 16 18:43:35 -125.185212 4.2387 BFGS: 17 18:43:36 -125.603768 4.1222 BFGS: 18 18:43:37 -125.989832 4.1080 BFGS: 19 18:43:37 -126.375903 4.1103 BFGS: 20 18:43:37 -126.729741 4.0905 BFGS: 21 18:43:38 -127.224148 4.2217 BFGS: 22 18:43:38 -127.771714 4.3218 BFGS: 23 18:43:39 -128.151804 4.1922 BFGS: 24 18:43:40 -128.571561 4.2315 BFGS: 25 18:43:41 -128.992533 4.5237 BFGS: 26 18:43:41 -129.419038 4.5277 BFGS: 27 18:43:42 -129.859913 4.4982 BFGS: 28 18:43:43 -130.334096 4.5499 BFGS: 29 18:43:44 -130.867751 4.6111 BFGS: 30 18:43:44 -131.532892 4.8439 BFGS: 31 18:43:45 -132.280604 5.1457 BFGS: 32 18:43:45 -133.363654 5.9008 BFGS: 33 18:43:46 -134.417994 6.4876 BFGS: 34 18:43:46 -136.392474 6.4949 BFGS: 35 18:43:46 -138.143473 6.1858 BFGS: 36 18:43:47 -138.815864 6.2936 BFGS: 37 18:43:47 -139.483444 6.7046 BFGS: 38 18:43:48 -140.149865 7.0107 BFGS: 39 18:43:48 -140.720785 6.6331 BFGS: 40 18:43:49 -141.231998 5.6390 BFGS: 41 18:43:49 -141.708983 5.1921 BFGS: 42 18:43:49 -142.178700 4.9670 BFGS: 43 18:43:49 -142.648767 4.9058 BFGS: 44 18:43:49 -143.117494 4.8373 BFGS: 45 18:43:49 -143.582650 5.0894 BFGS: 46 18:43:49 -144.042864 5.8677 BFGS: 47 18:43:49 -144.498916 6.6489 BFGS: 48 18:43:49 -144.955386 7.3990 BFGS: 49 18:43:49 -145.413095 8.1526 BFGS: 50 18:43:49 -145.892002 8.8554 BFGS: 51 18:43:50 -146.415473 9.4726 BFGS: 52 18:43:50 -147.008939 10.0864 BFGS: 53 18:43:51 -147.695441 10.3523 BFGS: 54 18:43:51 -148.485586 10.0999 BFGS: 55 18:43:51 -149.363553 9.7758 BFGS: 56 18:43:52 -150.281589 9.2878 BFGS: 57 18:43:52 -151.195465 8.7885 BFGS: 58 18:43:53 -152.087597 8.3684 BFGS: 59 18:43:54 -152.971921 8.0878 BFGS: 60 18:43:54 -153.885668 7.9318 BFGS: 61 18:43:55 -154.873327 7.8163 BFGS: 62 18:43:56 -155.975029 7.5456 BFGS: 63 18:43:57 -157.219822 7.4294 BFGS: 64 18:43:58 -158.264739 7.6002 BFGS: 65 18:44:00 -159.344024 7.7093 BFGS: 66 18:44:00 -160.335344 7.7076 BFGS: 67 18:44:01 -161.173389 7.6324 BFGS: 68 18:44:02 -161.919261 7.6384 BFGS: 69 18:44:03 -162.641841 7.6120 BFGS: 70 18:44:03 -163.354515 7.5931 BFGS: 71 18:44:04 -164.066195 7.8320 BFGS: 72 18:44:05 -164.783678 8.1640 BFGS: 73 18:44:05 -165.507688 9.0763 BFGS: 74 18:44:07 -166.236684 10.0991 BFGS: 75 18:44:07 -166.968297 11.1363 BFGS: 76 18:44:08 -167.696119 12.1552 BFGS: 77 18:44:08 -168.428744 13.0967 BFGS: 78 18:44:09 -169.178230 13.9400 BFGS: 79 18:44:10 -169.963727 14.5500 BFGS: 80 18:44:11 -170.804715 14.6594 BFGS: 81 18:44:11 -171.718448 13.7162 BFGS: 82 18:44:12 -172.690498 14.0093 BFGS: 83 18:44:13 -173.760031 18.6197 BFGS: 84 18:44:13 -174.903476 23.3348 BFGS: 85 18:44:14 -176.166791 26.8701 BFGS: 86 18:44:15 -177.400934 29.0554 BFGS: 87 18:44:15 -178.662821 28.6544 BFGS: 88 18:44:16 -179.831292 25.8677 BFGS: 89 18:44:16 -180.935113 23.4254 BFGS: 90 18:44:17 -181.974771 21.6584 BFGS: 91 18:44:18 -183.087140 19.6103 BFGS: 92 18:44:18 -184.205652 17.5849 BFGS: 93 18:44:19 -185.381018 17.5118 BFGS: 94 18:44:21 -186.573857 18.4619 BFGS: 95 18:44:21 -187.819002 18.8319 BFGS: 96 18:44:21 -189.072076 19.3617 BFGS: 97 18:44:21 -190.372028 19.1987 BFGS: 98 18:44:22 -191.660306 19.2777 BFGS: 99 18:44:23 -192.984739 18.6074 BFGS: 100 18:44:25 -194.284312 18.1926 BFGS: 101 18:44:25 -195.597031 17.1505 BFGS: 102 18:44:26 -196.870946 16.3036 BFGS: 103 18:44:26 -198.130025 15.0166 BFGS: 104 18:44:28 -199.341284 13.9312 BFGS: 105 18:44:29 -200.529070 12.5838 BFGS: 106 18:44:30 -201.682327 11.4217 BFGS: 107 18:44:30 -202.819686 10.1325 BFGS: 108 18:44:31 -203.939089 9.7895 BFGS: 109 18:44:32 -205.035076 10.1061 BFGS: 110 18:44:33 -206.110756 10.8994 BFGS: 111 18:44:33 -207.123895 12.0717 BFGS: 112 18:44:34 -208.081689 12.9988 BFGS: 113 18:44:34 -208.967256 13.7498 BFGS: 114 18:44:35 -209.805320 14.1051 BFGS: 115 18:44:35 -210.624008 14.3948 BFGS: 116 18:44:36 -211.411537 14.4598 BFGS: 117 18:44:37 -212.218781 14.5247 BFGS: 118 18:44:37 -212.992819 14.5359 BFGS: 119 18:44:38 -213.792934 14.5307 BFGS: 120 18:44:38 -214.580178 14.5468 BFGS: 121 18:44:39 -215.379771 14.5514 BFGS: 122 18:44:40 -216.176369 14.5778 BFGS: 123 18:44:40 -216.974977 14.5844 BFGS: 124 18:44:41 -217.763429 14.6017 BFGS: 125 18:44:42 -218.543158 15.7011 BFGS: 126 18:44:43 -219.309489 16.8759 BFGS: 127 18:44:44 -220.067822 18.2622 BFGS: 128 18:44:45 -220.815989 19.3949 BFGS: 129 18:44:46 -221.556209 20.7436 BFGS: 130 18:44:46 -222.286910 21.7790 BFGS: 131 18:44:49 -223.013747 23.0091 BFGS: 132 18:44:49 -223.736459 23.8993 BFGS: 133 18:44:49 -224.462637 24.9695 BFGS: 134 18:44:50 -225.192934 25.7851 BFGS: 135 18:44:50 -225.932351 26.7174 BFGS: 136 18:44:51 -226.678174 27.5362 BFGS: 137 18:44:51 -227.431187 28.4211 BFGS: 138 18:44:52 -228.192428 29.2794 BFGS: 139 18:44:53 -228.968293 30.2174 BFGS: 140 18:44:53 -229.768063 31.1720 BFGS: 141 18:44:54 -230.612445 32.3650 BFGS: 142 18:44:54 -231.527645 33.5862 BFGS: 143 18:44:54 -232.509917 34.8221 BFGS: 144 18:44:56 -233.522399 35.2396 BFGS: 145 18:44:56 -234.575726 35.7872 BFGS: 146 18:44:57 -235.670745 35.2068 BFGS: 147 18:44:58 -236.764966 35.3943 BFGS: 148 18:44:58 -237.860625 34.2503 BFGS: 149 18:44:59 -238.909242 34.3792 BFGS: 150 18:45:00 -239.942483 33.4112 BFGS: 151 18:45:00 -240.947185 33.3491 BFGS: 152 18:45:00 -241.936004 32.9820 BFGS: 153 18:45:00 -242.924034 32.7541 BFGS: 154 18:45:01 -243.925450 32.4981 BFGS: 155 18:45:02 -244.897106 31.9209 BFGS: 156 18:45:03 -245.913316 31.6201 BFGS: 157 18:45:03 -247.048598 30.4079 BFGS: 158 18:45:04 -248.227513 29.3464 BFGS: 159 18:45:05 -249.379456 28.0196 BFGS: 160 18:45:06 -250.580669 26.3804 BFGS: 161 18:45:06 -251.809153 24.3934 BFGS: 162 18:45:07 -253.052812 22.7180 BFGS: 163 18:45:08 -254.351889 23.6685 BFGS: 164 18:45:09 -255.755886 23.9692 BFGS: 165 18:45:09 -257.251226 23.4828 BFGS: 166 18:45:09 -258.828447 22.7990 BFGS: 167 18:45:10 -260.748643 25.2907 BFGS: 168 18:45:12 -262.810341 27.8047 BFGS: 169 18:45:12 -264.746500 30.0774 BFGS: 170 18:45:12 -266.488725 32.0018 BFGS: 171 18:45:14 -269.399198 34.0389 BFGS: 172 18:45:15 -271.848064 38.1710 BFGS: 173 18:45:15 -273.400648 29.3947 BFGS: 174 18:45:15 -275.298157 27.3354 BFGS: 175 18:45:16 -277.295585 25.9953 BFGS: 176 18:45:16 -279.322265 24.9823 BFGS: 177 18:45:16 -281.033020 23.7998 BFGS: 178 18:45:17 -282.697622 21.4776 BFGS: 179 18:45:18 -284.164964 20.0002 BFGS: 180 18:45:18 -285.660428 17.9206 BFGS: 181 18:45:18 -287.023450 15.5418 BFGS: 182 18:45:19 -288.392919 13.9101 BFGS: 183 18:45:19 -289.584283 13.1525 BFGS: 184 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-905.738431 5.0935 BFGS: 875 19:02:31 -905.754675 4.8637 BFGS: 876 19:02:33 -905.781117 4.4913 BFGS: 877 19:02:34 -905.827827 4.1115 BFGS: 878 19:02:35 -905.906476 4.7196 BFGS: 879 19:02:36 -906.007451 5.5684 BFGS: 880 19:02:38 -906.090183 6.0135 BFGS: 881 19:02:40 -906.132571 6.1407 BFGS: 882 19:02:41 -906.156053 6.0108 BFGS: 883 19:02:43 -906.184599 5.8661 BFGS: 884 19:02:46 -906.232565 5.3803 BFGS: 885 19:02:48 -906.292373 4.7025 BFGS: 886 19:02:51 -906.332889 3.9431 BFGS: 887 19:02:52 -906.347145 4.0661 BFGS: 888 19:02:53 -906.352926 4.1158 BFGS: 889 19:02:55 -906.358881 4.1595 BFGS: 890 19:02:56 -906.367553 4.2589 BFGS: 891 19:02:59 -906.394547 4.4548 BFGS: 892 19:03:01 -906.441180 4.6727 BFGS: 893 19:03:03 -906.520223 4.9171 BFGS: 894 19:03:04 -906.598459 5.0547 BFGS: 895 19:03:05 -906.673966 5.0453 BFGS: 896 19:03:07 -906.743795 4.9951 BFGS: 897 19:03:09 -906.805387 4.8818 BFGS: 898 19:03:11 -906.857649 4.7685 BFGS: 899 19:03:13 -906.899501 4.6046 BFGS: 900 19:03:15 -906.930828 4.4805 BFGS: 901 19:03:16 -906.952342 4.3156 BFGS: 902 19:03:17 -906.965256 4.2390 BFGS: 903 19:03:18 -906.972913 4.2745 BFGS: 904 19:03:20 -906.976886 4.4689 BFGS: 905 19:03:22 -906.980484 4.7728 BFGS: 906 19:03:24 -906.982689 4.8439 BFGS: 907 19:03:25 -906.986961 5.0868 BFGS: 908 19:03:28 -906.994376 5.5375 BFGS: 909 19:03:28 -907.010100 6.1352 BFGS: 910 19:03:30 -907.033598 6.5781 BFGS: 911 19:03:31 -907.065985 6.9779 BFGS: 912 19:03:33 -907.110677 7.3028 BFGS: 913 19:03:34 -907.179651 7.6791 BFGS: 914 19:03:35 -907.302101 8.0164 BFGS: 915 19:03:37 -907.601822 8.6985 BFGS: 916 19:03:38 -907.833226 6.8146 BFGS: 917 19:03:39 -907.939524 6.4448 BFGS: 918 19:03:40 -908.270028 4.0163 BFGS: 919 19:03:41 -908.391649 2.8748 BFGS: 920 19:03:43 -908.506243 1.6616 BFGS: 921 19:03:44 -908.524277 1.2888 BFGS: 922 19:03:46 -908.530590 1.3249 BFGS: 923 19:03:49 -908.533132 1.6320 BFGS: 924 19:03:50 -908.534389 1.5472 BFGS: 925 19:03:52 -908.535231 1.4296 BFGS: 926 19:03:53 -908.535784 1.3660 BFGS: 927 19:03:54 -908.536375 1.3493 BFGS: 928 19:03:55 -908.536994 1.3768 BFGS: 929 19:03:58 -908.538298 1.4696 BFGS: 930 19:03:59 -908.540818 1.5879 BFGS: 931 19:04:02 -908.546991 1.7855 BFGS: 932 19:04:04 -908.558200 1.8472 BFGS: 933 19:04:05 -908.575614 1.6578 BFGS: 934 19:04:05 -908.589859 1.2395 BFGS: 935 19:04:07 -908.595201 1.1194 BFGS: 936 19:04:08 -908.595934 1.0987 BFGS: 937 19:04:10 -908.596076 1.1317 BFGS: 938 19:04:11 -908.596157 1.1667 BFGS: 939 19:04:14 -908.596207 1.2072 BFGS: 940 19:04:15 -908.596231 1.2243 BFGS: 941 19:04:18 -908.596242 1.2459 BFGS: 942 19:04:19 -908.596245 1.2441 BFGS: 943 19:04:19 -908.596271 1.2408 BFGS: 944 19:04:21 -908.596407 1.2178 BFGS: 945 19:04:24 -908.597187 1.1314 BFGS: 946 19:04:25 -908.599073 1.0249 BFGS: 947 19:04:27 -908.604331 0.7949 BFGS: 948 19:04:28 -908.616367 1.3306 BFGS: 949 19:04:29 -908.639693 2.0816 BFGS: 950 19:04:32 -908.668397 2.1919 BFGS: 951 19:04:33 -908.685814 1.3618 BFGS: 952 19:04:34 -908.690240 0.6048 BFGS: 953 19:04:37 -908.690683 0.5401 BFGS: 954 19:04:39 -908.690809 0.5354 BFGS: 955 19:04:39 -908.690909 0.5822 BFGS: 956 19:04:40 -908.690938 0.5847 BFGS: 957 19:04:43 -908.690983 0.5987 BFGS: 958 19:04:45 -908.690994 0.5951 BFGS: 959 19:04:48 -908.691041 0.5827 BFGS: 960 19:04:49 -908.691114 0.5698 BFGS: 961 19:04:50 -908.691336 0.5449 BFGS: 962 19:04:53 -908.691813 0.5251 BFGS: 963 19:04:54 -908.693078 0.5205 BFGS: 964 19:04:55 -908.696295 0.4874 BFGS: 965 19:04:57 -908.702024 0.5162 BFGS: 966 19:04:58 -908.710642 0.4341 BFGS: 967 19:05:00 -908.716510 0.2112 BFGS: 968 19:05:01 -908.718293 0.0686 BFGS: 969 19:05:03 -908.718438 0.0110 BFGS: 970 19:05:06 -908.718442 0.0034 BFGS: 971 19:05:08 -908.718442 0.0007 BFGS: 972 19:05:10 -908.718442 0.0003 BFGS: 973 19:05:12 -908.718442 0.0001 BFGS: 974 19:05:15 -908.718442 0.0000 BFGS: 975 19:05:16 -908.718442 0.0000 BFGS: 976 19:05:18 -908.718442 0.0000 BFGS: 977 19:05:20 -908.718442 0.0000 BFGS: 978 19:05:22 -908.718442 0.0000 BFGS: 979 19:05:24 -908.718442 0.0000 BFGS: 980 19:05:26 -908.718442 0.0000 BFGS: 981 19:05:27 -908.718442 0.0000 BFGS: 982 19:05:29 -908.718442 0.0000 BFGS: 983 19:05:30 -908.718442 0.0000 BFGS: 984 19:05:33 -908.718442 0.0000 Minimization converged after 984 steps. Maximum force component: 1.1635851304670708e-08 eV/Angstrom Maximum stress component: 1.1370810953884223e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.71624118 0.11271904 0.58163381] [0.28375882 0.88728096 0.41836619] [0.08538828 0.44585967 0.76839954] [0.91461172 0.55414033 0.23160046] [0.93166165 0.33407452 0.06348061] [0.06833835 0.66592548 0.93651939] [0.79505075 0.34996404 0.87409699] [0.20494925 0.65003596 0.12590301] [0.83500535 0.8440757 0.52968535] [0.16499465 0.1559243 0.47031465] [0.78425163 0.75954111 0.50295425] [0.21574837 0.24045889 0.49704575] [0.59462667 0.4867002 0.98492861] [0.40537333 0.5132998 0.01507139] [0.06380267 0.2761255 0.93454435] [0.93619733 0.7238745 0.06545565] [0.28637668 0.55095044 0.71651092] [0.71362332 0.44904956 0.28348908] [0.14362355 0.70100525 0.38618002] [0.85637645 0.29899475 0.61381998] [0.60368536 0.95389379 0.71686539] [0.39631464 0.04610621 0.28313461] [0.11870906 0.82388936 0.99051274] [0.88129094 0.17611064 0.00948726] [0.50894315 0.64654189 0.80045832] [0.49105685 0.35345811 0.19954168] [0.40637211 0.93791656 0.90582716] [0.59362789 0.06208344 0.09417284]] cellpar = Cell([[2.8387057949487735, 2.104099985885806, -1.2762668527972734], [2.60766895650932, 4.923272988133788, -0.26567004143439005], [0.30656134466576923, -1.1418578705498672, 3.2976122325533037]]) forces = [[ 6.09143291e-09 2.46193624e-09 8.10966837e-10] [-6.09143291e-09 -2.46193624e-09 -8.10966837e-10] [ 9.98465301e-10 -3.66734918e-09 4.38744810e-09] [-9.98465301e-10 3.66734918e-09 -4.38744810e-09] [-6.78512776e-09 5.50512813e-10 -2.71734476e-10] [ 6.78512776e-09 -5.50512813e-10 2.71734476e-10] [ 3.69032713e-09 3.46629377e-10 3.85691695e-09] [-3.69032713e-09 -3.46629377e-10 -3.85691695e-09] [-4.79919707e-09 2.01326771e-09 3.30544844e-09] [ 4.79919707e-09 -2.01326771e-09 -3.30544844e-09] [-3.26514112e-09 2.40739358e-09 1.33889430e-09] [ 3.26514112e-09 -2.40739358e-09 -1.33889430e-09] [ 2.51317089e-09 -8.52261008e-10 -6.49236956e-09] [-2.51317089e-09 8.52261008e-10 6.49236956e-09] [-1.50319247e-09 1.42145096e-09 -2.61391378e-09] [ 1.50319247e-09 -1.42145096e-09 2.61391378e-09] [ 7.56179534e-09 -2.16998543e-09 1.21138549e-09] [-7.56179534e-09 2.16998543e-09 -1.21138549e-09] [-8.63352338e-09 2.73101270e-09 -1.16358513e-08] [ 8.63352338e-09 -2.73101270e-09 1.16358513e-08] [ 1.58522537e-09 1.57143513e-09 -5.44792620e-09] [-1.58522537e-09 -1.57143513e-09 5.44792620e-09] [-2.48199139e-09 2.27236864e-09 -1.59768786e-09] [ 2.48199139e-09 -2.27236864e-09 1.59768786e-09] [-1.71316393e-09 -3.79845246e-10 3.00031417e-09] [ 1.71316393e-09 3.79845246e-10 -3.00031417e-09] [-2.24985148e-09 2.96859769e-09 1.14935940e-09] [ 2.24985148e-09 -2.96859769e-09 -1.14935940e-09]] stress = [-1.92834135e-10 5.09650808e-10 1.13708110e-09 -1.39028934e-11 1.59445025e-10 -7.42604528e-11] energy per atom = -32.454230086424694 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1