element(s): ['B', 'H', 'N'] AFLOW prototype label: AB6C_oP32_62_c_2c2d_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9839', '0.82812911', '0.61626523', '0.042719791', '0.67089145', '0.89901816', '0.58570615', '0.28926041', '0.4700153', '0.16554925', '0.41321023', '0.071899027', '0.40217932', '0.80379523', '0.14673496', '0.12510776', '0.29259764'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0.04271979 0.25 0.67089145] [0.89901816 0.25 0.58570615] [0.28926041 0.25 0.4700153 ] [0.07189903 0.40217932 0.80379523] [0.14673496 0.12510776 0.29259764] [0.16554925 0.25 0.41321023]] spacegroup = 62 cell = [[7.9839, 0, 0], [0, 6.6117, 0], [0, 0, 4.9202]] ========================================= Step Time Energy fmax BFGS: 0 11:02:19 -146.767285 7.2319 BFGS: 1 11:02:20 -149.987117 12.4369 BFGS: 2 11:02:20 -149.296227 11.3391 BFGS: 3 11:02:20 -148.932390 18.4797 BFGS: 4 11:02:20 -149.247143 11.1147 BFGS: 5 11:02:21 -148.466827 15.3292 BFGS: 6 11:02:21 -150.610548 7.6777 BFGS: 7 11:02:21 -150.956297 2.6167 BFGS: 8 11:02:21 -150.781902 6.7083 BFGS: 9 11:02:21 -151.076967 1.3970 BFGS: 10 11:02:21 -151.131136 0.7328 BFGS: 11 11:02:21 -151.175851 0.4085 BFGS: 12 11:02:21 -151.402793 1.9906 BFGS: 13 11:02:21 -151.624119 3.2551 BFGS: 14 11:02:22 -151.845477 4.3130 BFGS: 15 11:02:22 -152.062723 5.2541 BFGS: 16 11:02:22 -152.275297 6.1173 BFGS: 17 11:02:23 -152.494127 7.2556 BFGS: 18 11:02:23 -152.721003 8.2911 BFGS: 19 11:02:23 -152.966691 9.1816 BFGS: 20 11:02:23 -153.238169 9.9137 BFGS: 21 11:02:23 -153.540533 10.5044 BFGS: 22 11:02:23 -153.880927 10.9640 BFGS: 23 11:02:23 -154.263274 11.3089 BFGS: 24 11:02:24 -154.689451 11.5609 BFGS: 25 11:02:24 -155.159712 11.7517 BFGS: 26 11:02:24 -155.668653 11.8966 BFGS: 27 11:02:24 -156.209958 12.0290 BFGS: 28 11:02:24 -156.778050 12.1670 BFGS: 29 11:02:24 -157.328187 12.3857 BFGS: 30 11:02:24 -158.959044 12.1391 BFGS: 31 11:02:24 -160.672620 12.2063 BFGS: 32 11:02:25 -164.329711 11.9957 BFGS: 33 11:02:25 -169.144322 12.0871 BFGS: 34 11:02:25 -175.219674 14.2363 BFGS: 35 11:02:25 -182.754576 16.9846 BFGS: 36 11:02:25 -191.828123 19.6676 BFGS: 37 11:02:25 -201.688851 19.8154 BFGS: 38 11:02:26 -209.453028 13.9210 BFGS: 39 11:02:26 -213.520760 30.1425 BFGS: 40 11:02:26 -218.289406 28.8775 BFGS: 41 11:02:26 -221.822957 24.2700 BFGS: 42 11:02:26 -232.934757 21.2806 BFGS: 43 11:02:27 -241.539033 21.5854 BFGS: 44 11:02:27 -253.603756 8.9784 BFGS: 45 11:02:27 -257.090672 9.7825 BFGS: 46 11:02:27 -259.206799 12.8286 BFGS: 47 11:02:28 -261.166776 17.5382 BFGS: 48 11:02:28 -263.183659 18.9474 BFGS: 49 11:02:28 -265.812669 15.6469 BFGS: 50 11:02:29 -269.239761 12.7144 BFGS: 51 11:02:29 -271.032143 6.8191 BFGS: 52 11:02:29 -271.982432 5.9587 BFGS: 53 11:02:30 -272.600533 5.7544 BFGS: 54 11:02:30 -273.154010 6.0193 BFGS: 55 11:02:31 -273.645932 6.2141 BFGS: 56 11:02:31 -274.200272 8.5417 BFGS: 57 11:02:31 -274.989756 10.9079 BFGS: 58 11:02:32 -276.392198 13.5181 BFGS: 59 11:02:32 -279.722951 16.8068 BFGS: 60 11:02:33 -285.938980 20.0502 BFGS: 61 11:02:33 -280.853431 104.5516 BFGS: 62 11:02:33 -288.541676 21.7387 BFGS: 63 11:02:33 -290.340031 14.9320 BFGS: 64 11:02:34 -292.774439 17.4196 BFGS: 65 11:02:34 -294.213818 17.0781 BFGS: 66 11:02:34 -295.700563 16.0863 BFGS: 67 11:02:35 -297.019940 14.5506 BFGS: 68 11:02:35 -298.218998 12.5453 BFGS: 69 11:02:35 -299.273682 10.1374 BFGS: 70 11:02:36 -300.200471 10.6740 BFGS: 71 11:02:36 -301.020675 11.2176 BFGS: 72 11:02:36 -301.758449 11.2082 BFGS: 73 11:02:36 -302.431784 10.6947 BFGS: 74 11:02:36 -303.056257 9.9281 BFGS: 75 11:02:36 -303.658861 9.1429 BFGS: 76 11:02:37 -304.269404 8.4789 BFGS: 77 11:02:37 -305.192426 9.6011 BFGS: 78 11:02:37 -306.334258 7.0769 BFGS: 79 11:02:38 -306.820376 10.0639 BFGS: 80 11:02:38 -308.807480 5.1636 BFGS: 81 11:02:39 -310.969903 7.0476 BFGS: 82 11:02:39 -314.051357 11.2187 BFGS: 83 11:02:39 -318.672285 17.3368 BFGS: 84 11:02:40 -324.468076 18.3278 BFGS: 85 11:02:40 -321.558902 70.8737 BFGS: 86 11:02:41 -327.189551 7.7067 BFGS: 87 11:02:41 -327.904704 9.7874 BFGS: 88 11:02:41 -328.745051 5.9133 BFGS: 89 11:02:41 -329.212649 6.5023 BFGS: 90 11:02:42 -329.647231 7.1344 BFGS: 91 11:02:42 -330.076624 7.3285 BFGS: 92 11:02:42 -330.520436 7.1788 BFGS: 93 11:02:43 -331.000642 7.1476 BFGS: 94 11:02:43 -331.361883 6.5544 BFGS: 95 11:02:43 -332.175676 8.0357 BFGS: 96 11:02:43 -333.734459 11.1339 BFGS: 97 11:02:44 -335.941879 14.1526 BFGS: 98 11:02:44 -338.792592 17.1579 BFGS: 99 11:02:44 -339.752430 32.6665 BFGS: 100 11:02:45 -341.143970 24.5363 BFGS: 101 11:02:45 -342.526079 21.6276 BFGS: 102 11:02:46 -343.469451 10.5634 BFGS: 103 11:02:46 -343.778593 9.9684 BFGS: 104 11:02:46 -344.114117 9.5326 BFGS: 105 11:02:47 -344.466175 8.9982 BFGS: 106 11:02:47 -344.825656 8.4579 BFGS: 107 11:02:47 -345.191305 7.9176 BFGS: 108 11:02:48 -345.564341 7.3915 BFGS: 109 11:02:48 -345.947331 6.8804 BFGS: 110 11:02:48 -346.343044 6.3810 BFGS: 111 11:02:49 -346.754197 5.8872 BFGS: 112 11:02:49 -347.183323 5.5026 BFGS: 113 11:02:50 -347.632795 5.6551 BFGS: 114 11:02:50 -348.104861 5.8134 BFGS: 115 11:02:51 -348.601702 5.9532 BFGS: 116 11:02:51 -349.125491 6.0375 BFGS: 117 11:02:51 -349.678458 6.0037 BFGS: 118 11:02:51 -350.262864 5.7247 BFGS: 119 11:02:52 -350.880004 4.8426 BFGS: 120 11:02:52 -351.363813 2.9720 BFGS: 121 11:02:53 -351.511715 3.0973 BFGS: 122 11:02:53 -351.614557 3.5839 BFGS: 123 11:02:54 -351.698794 3.8239 BFGS: 124 11:02:54 -351.778928 3.8089 BFGS: 125 11:02:55 -351.857114 3.6204 BFGS: 126 11:02:55 -351.932861 3.2833 BFGS: 127 11:02:56 -352.004055 2.8173 BFGS: 128 11:02:56 -352.068086 2.4488 BFGS: 129 11:02:56 -352.121986 2.0287 BFGS: 130 11:02:57 -352.162551 1.4688 BFGS: 131 11:02:57 -352.185986 0.8355 BFGS: 132 11:02:57 -352.194280 0.9382 BFGS: 133 11:02:57 -352.217309 0.8632 BFGS: 134 11:02:57 -352.226437 0.6419 BFGS: 135 11:02:58 -352.236510 0.5849 BFGS: 136 11:02:58 -352.242740 0.8142 BFGS: 137 11:02:58 -352.248865 1.2331 BFGS: 138 11:02:59 -352.261883 1.8073 BFGS: 139 11:02:59 -352.276334 2.1409 BFGS: 140 11:02:59 -352.292435 2.3639 BFGS: 141 11:03:00 -352.309764 2.5331 BFGS: 142 11:03:00 -352.327948 2.6730 BFGS: 143 11:03:00 -352.346748 2.7960 BFGS: 144 11:03:00 -352.365492 2.9198 BFGS: 145 11:03:01 -352.384244 3.0406 BFGS: 146 11:03:01 -352.402877 3.1608 BFGS: 147 11:03:02 -352.421343 3.2815 BFGS: 148 11:03:02 -352.439723 3.4033 BFGS: 149 11:03:02 -352.457848 3.5276 BFGS: 150 11:03:03 -352.476044 3.6514 BFGS: 151 11:03:03 -352.495067 3.7713 BFGS: 152 11:03:04 -352.513464 3.8933 BFGS: 153 11:03:04 -352.531548 4.0192 BFGS: 154 11:03:04 -352.550246 4.1171 BFGS: 155 11:03:05 -352.568577 4.2383 BFGS: 156 11:03:05 -352.586766 4.3719 BFGS: 157 11:03:06 -352.604931 4.5066 BFGS: 158 11:03:06 -352.622592 4.6463 BFGS: 159 11:03:07 -352.639758 4.7909 BFGS: 160 11:03:07 -352.656365 4.9409 BFGS: 161 11:03:08 -352.672318 5.0928 BFGS: 162 11:03:09 -352.687789 5.2536 BFGS: 163 11:03:09 -352.702764 5.4159 BFGS: 164 11:03:10 -352.717173 5.5789 BFGS: 165 11:03:10 -352.731857 5.7434 BFGS: 166 11:03:11 -352.748196 5.8471 BFGS: 167 11:03:12 -352.763579 5.9935 BFGS: 168 11:03:12 -352.777921 6.1697 BFGS: 169 11:03:13 -352.796426 6.2774 BFGS: 170 11:03:13 -352.822680 6.3005 BFGS: 171 11:03:14 -352.853971 6.3239 BFGS: 172 11:03:14 -352.891349 6.3100 BFGS: 173 11:03:15 -352.933260 6.2811 BFGS: 174 11:03:15 -352.979415 6.2314 BFGS: 175 11:03:15 -353.029518 6.1612 BFGS: 176 11:03:16 -353.083266 6.0708 BFGS: 177 11:03:16 -353.140347 5.9610 BFGS: 178 11:03:17 -353.200428 5.8326 BFGS: 179 11:03:17 -353.263217 5.6868 BFGS: 180 11:03:18 -353.329869 5.4979 BFGS: 181 11:03:18 -353.398453 5.3086 BFGS: 182 11:03:19 -353.468510 5.1061 BFGS: 183 11:03:19 -353.540054 4.8924 BFGS: 184 11:03:20 -353.613319 4.6528 BFGS: 185 11:03:20 -353.687173 4.4090 BFGS: 186 11:03:20 -353.761278 4.1591 BFGS: 187 11:03:20 -353.834950 3.9132 BFGS: 188 11:03:21 -353.906598 3.7452 BFGS: 189 11:03:21 -353.974556 3.5957 BFGS: 190 11:03:22 -354.045756 3.4569 BFGS: 191 11:03:22 -354.112720 3.3606 BFGS: 192 11:03:22 -354.179645 3.2647 BFGS: 193 11:03:23 -354.246052 3.1850 BFGS: 194 11:03:23 -354.312914 3.1040 BFGS: 195 11:03:23 -354.380133 3.0294 BFGS: 196 11:03:23 -354.447939 2.9552 BFGS: 197 11:03:23 -354.516267 2.8840 BFGS: 198 11:03:24 -354.585202 2.8136 BFGS: 199 11:03:24 -354.655123 2.7450 BFGS: 200 11:03:24 -354.729378 2.6528 BFGS: 201 11:03:25 -354.801900 2.5787 BFGS: 202 11:03:25 -354.874393 2.5095 BFGS: 203 11:03:25 -354.947277 2.4443 BFGS: 204 11:03:26 -355.020800 2.3799 BFGS: 205 11:03:26 -355.095010 2.3168 BFGS: 206 11:03:27 -355.169978 2.2542 BFGS: 207 11:03:27 -355.245718 2.1924 BFGS: 208 11:03:28 -355.322270 2.1310 BFGS: 209 11:03:28 -355.399651 2.0702 BFGS: 210 11:03:29 -355.477893 2.0099 BFGS: 211 11:03:30 -355.557317 1.9500 BFGS: 212 11:03:30 -355.638775 1.8789 BFGS: 213 11:03:30 -355.722013 1.8051 BFGS: 214 11:03:31 -355.805540 1.7411 BFGS: 215 11:03:31 -355.891441 1.6788 BFGS: 216 11:03:32 -355.981304 1.5771 BFGS: 217 11:03:32 -356.068744 1.5295 BFGS: 218 11:03:33 -356.157852 1.4546 BFGS: 219 11:03:33 -356.248114 1.3951 BFGS: 220 11:03:34 -356.338694 1.3446 BFGS: 221 11:03:34 -356.430927 1.2867 BFGS: 222 11:03:35 -356.524343 1.2230 BFGS: 223 11:03:35 -356.618539 1.1801 BFGS: 224 11:03:36 -356.715304 1.1174 BFGS: 225 11:03:36 -356.812591 1.0697 BFGS: 226 11:03:36 -356.911633 1.0094 BFGS: 227 11:03:36 -357.011650 1.0155 BFGS: 228 11:03:37 -357.113515 1.0287 BFGS: 229 11:03:37 -357.216526 1.0425 BFGS: 230 11:03:38 -357.321431 1.0561 BFGS: 231 11:03:38 -357.427616 1.0703 BFGS: 232 11:03:39 -357.535755 1.0844 BFGS: 233 11:03:39 -357.645311 1.1077 BFGS: 234 11:03:40 -357.758945 1.1223 BFGS: 235 11:03:40 -357.874326 1.1383 BFGS: 236 11:03:41 -357.991645 1.1544 BFGS: 237 11:03:42 -358.110458 1.1707 BFGS: 238 11:03:42 -358.230712 1.1872 BFGS: 239 11:03:42 -358.352416 1.2040 BFGS: 240 11:03:42 -358.475560 1.2208 BFGS: 241 11:03:43 -358.600181 1.2379 BFGS: 242 11:03:43 -358.726279 1.2552 BFGS: 243 11:03:44 -358.854136 1.2854 BFGS: 244 11:03:45 -358.982728 1.3109 BFGS: 245 11:03:45 -359.113786 1.3368 BFGS: 246 11:03:46 -359.247373 1.3561 BFGS: 247 11:03:46 -359.383224 1.3766 BFGS: 248 11:03:47 -359.520658 1.3963 BFGS: 249 11:03:47 -359.660112 1.4175 BFGS: 250 11:03:48 -359.801043 1.4378 BFGS: 251 11:03:48 -359.943910 1.4591 BFGS: 252 11:03:49 -360.088264 1.4798 BFGS: 253 11:03:49 -360.235096 1.5093 BFGS: 254 11:03:50 -360.382775 1.5280 BFGS: 255 11:03:50 -360.534392 1.5528 BFGS: 256 11:03:51 -360.687765 1.5747 BFGS: 257 11:03:51 -360.843611 1.5993 BFGS: 258 11:03:52 -361.000166 1.6212 BFGS: 259 11:03:52 -361.160192 1.6498 BFGS: 260 11:03:52 -361.320435 1.6761 BFGS: 261 11:03:53 -361.485658 1.7062 BFGS: 262 11:03:53 -361.646311 1.7222 BFGS: 263 11:03:54 -361.803335 1.8926 BFGS: 264 11:03:55 -361.983632 1.7751 BFGS: 265 11:03:55 -362.159503 1.8106 BFGS: 266 11:03:56 -362.334792 1.8532 BFGS: 267 11:03:57 -362.510405 1.8666 BFGS: 268 11:03:58 -362.685790 1.8887 BFGS: 269 11:03:58 -362.856013 2.1485 BFGS: 270 11:03:59 -363.049170 1.9508 BFGS: 271 11:03:59 -363.234684 1.9867 BFGS: 272 11:04:00 -363.413702 2.0279 BFGS: 273 11:04:01 -363.609672 2.0611 BFGS: 274 11:04:01 -363.805178 2.0866 BFGS: 275 11:04:02 -364.001697 2.1204 BFGS: 276 11:04:02 -364.197934 2.1471 BFGS: 277 11:04:02 -364.395888 2.5271 BFGS: 278 11:04:03 -364.595818 3.2056 BFGS: 279 11:04:03 -364.798437 3.8276 BFGS: 280 11:04:04 -365.005077 4.3993 BFGS: 281 11:04:05 -365.214354 4.9134 BFGS: 282 11:04:05 -365.427029 5.3734 BFGS: 283 11:04:06 -365.643502 5.7819 BFGS: 284 11:04:06 -365.864060 6.1422 BFGS: 285 11:04:07 -366.088914 6.4578 BFGS: 286 11:04:07 -366.318225 6.7322 BFGS: 287 11:04:08 -366.552111 6.9690 BFGS: 288 11:04:08 -366.790864 7.1716 BFGS: 289 11:04:09 -367.034351 7.3405 BFGS: 290 11:04:10 -367.282762 7.4833 BFGS: 291 11:04:10 -367.536195 7.6144 BFGS: 292 11:04:10 -367.797801 7.6961 BFGS: 293 11:04:10 -368.062547 7.7665 BFGS: 294 11:04:11 -368.331752 7.8203 BFGS: 295 11:04:11 -368.605805 7.8583 BFGS: 296 11:04:12 -368.884876 7.8817 BFGS: 297 11:04:12 -369.170050 7.8913 BFGS: 298 11:04:13 -369.460318 7.8874 BFGS: 299 11:04:14 -369.757497 7.8874 BFGS: 300 11:04:14 -370.059901 7.8635 BFGS: 301 11:04:15 -370.368380 7.8298 BFGS: 302 11:04:15 -370.684035 7.7808 BFGS: 303 11:04:16 -371.005003 7.7207 BFGS: 304 11:04:17 -371.331443 7.6565 BFGS: 305 11:04:17 -371.664855 7.6052 BFGS: 306 11:04:18 -372.003793 7.5402 BFGS: 307 11:04:18 -372.349005 7.4700 BFGS: 308 11:04:19 -372.700762 7.3958 BFGS: 309 11:04:19 -373.059270 7.3181 BFGS: 310 11:04:20 -373.424730 7.2372 BFGS: 311 11:04:20 -373.797349 7.1536 BFGS: 312 11:04:20 -374.177778 7.0706 BFGS: 313 11:04:21 -374.566337 6.9695 BFGS: 314 11:04:21 -374.964394 6.8627 BFGS: 315 11:04:21 -375.371397 6.7698 BFGS: 316 11:04:22 -375.786154 6.6745 BFGS: 317 11:04:22 -376.209493 6.5778 BFGS: 318 11:04:23 -376.642689 6.4764 BFGS: 319 11:04:23 -377.083584 6.3773 BFGS: 320 11:04:24 -377.535178 6.2773 BFGS: 321 11:04:24 -377.996717 6.1760 BFGS: 322 11:04:25 -378.468367 6.0740 BFGS: 323 11:04:26 -378.950414 5.9714 BFGS: 324 11:04:26 -379.443171 5.8683 BFGS: 325 11:04:26 -379.946962 5.7741 BFGS: 326 11:04:26 -380.462348 5.7991 BFGS: 327 11:04:26 -380.990477 5.9424 BFGS: 328 11:04:27 -381.529988 6.0897 BFGS: 329 11:04:27 -382.081924 6.2428 BFGS: 330 11:04:27 -382.648486 6.4010 BFGS: 331 11:04:27 -383.227088 6.5693 BFGS: 332 11:04:27 -383.819587 6.7353 BFGS: 333 11:04:27 -384.426599 6.9067 BFGS: 334 11:04:27 -385.047504 7.0826 BFGS: 335 11:04:27 -385.683251 7.2668 BFGS: 336 11:04:27 -386.335898 7.4540 BFGS: 337 11:04:28 -387.002867 7.6459 BFGS: 338 11:04:28 -387.685865 7.8430 BFGS: 339 11:04:28 -388.385407 8.0455 BFGS: 340 11:04:28 -389.101949 8.2535 BFGS: 341 11:04:28 -389.835945 8.4672 BFGS: 342 11:04:28 -390.587852 8.6865 BFGS: 343 11:04:29 -391.358125 8.9114 BFGS: 344 11:04:29 -392.147219 9.1421 BFGS: 345 11:04:29 -392.955591 9.3792 BFGS: 346 11:04:29 -393.784664 9.6216 BFGS: 347 11:04:29 -394.633338 9.8692 BFGS: 348 11:04:29 -395.502572 10.1304 BFGS: 349 11:04:29 -396.393303 10.4005 BFGS: 350 11:04:30 -397.305377 10.6622 BFGS: 351 11:04:30 -398.239823 10.9300 BFGS: 352 11:04:31 -399.196160 11.2028 BFGS: 353 11:04:31 -400.174524 11.4799 BFGS: 354 11:04:32 -401.175095 11.7613 BFGS: 355 11:04:32 -402.199641 12.0471 BFGS: 356 11:04:32 -403.247164 12.3340 BFGS: 357 11:04:33 -404.315983 12.6220 BFGS: 358 11:04:33 -405.407102 12.9264 BFGS: 359 11:04:34 -406.521671 13.2179 BFGS: 360 11:04:34 -407.656572 13.5055 BFGS: 361 11:04:35 -408.810441 13.7890 BFGS: 362 11:04:35 -409.982882 14.0678 BFGS: 363 11:04:36 -411.172812 14.3487 BFGS: 364 11:04:37 -412.381467 14.6295 BFGS: 365 11:04:37 -413.603159 14.8891 BFGS: 366 11:04:38 -414.837266 15.1396 BFGS: 367 11:04:39 -416.081848 15.3662 BFGS: 368 11:04:39 -417.333505 15.5767 BFGS: 369 11:04:39 -418.589515 15.7680 BFGS: 370 11:04:40 -419.846899 15.9377 BFGS: 371 11:04:41 -421.102599 16.0837 BFGS: 372 11:04:41 -422.353454 16.2040 BFGS: 373 11:04:42 -423.596315 16.3029 BFGS: 374 11:04:43 -424.826525 16.3668 BFGS: 375 11:04:43 -426.050941 16.4141 BFGS: 376 11:04:44 -427.274433 16.4302 BFGS: 377 11:04:45 -428.503207 16.4305 BFGS: 378 11:04:46 -429.726192 16.4021 BFGS: 379 11:04:47 -430.970549 16.3531 BFGS: 380 11:04:47 -432.216642 16.2851 BFGS: 381 11:04:48 -433.474131 16.2069 BFGS: 382 11:04:49 -434.744407 16.0951 BFGS: 383 11:04:50 -436.046528 15.9793 BFGS: 384 11:04:50 -437.383427 15.8337 BFGS: 385 11:04:51 -438.770826 15.6757 BFGS: 386 11:04:52 -440.183785 15.5007 BFGS: 387 11:04:52 -441.643748 15.3156 BFGS: 388 11:04:54 -443.168638 15.1339 BFGS: 389 11:04:54 -444.759146 14.9749 BFGS: 390 11:04:55 -446.404874 14.8731 BFGS: 391 11:04:56 -448.088435 14.8519 BFGS: 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11:08:51 -891.923046 13.1739 BFGS: 700 11:08:51 -892.552913 13.4532 BFGS: 701 11:08:52 -893.192751 13.7145 BFGS: 702 11:08:52 -893.844233 13.9704 BFGS: 703 11:08:53 -894.504926 14.2127 BFGS: 704 11:08:53 -895.175126 14.4366 BFGS: 705 11:08:54 -895.855999 14.6472 BFGS: 706 11:08:55 -896.543082 14.8556 BFGS: 707 11:08:56 -897.239988 15.0468 BFGS: 708 11:08:56 -897.945433 15.2294 BFGS: 709 11:08:57 -898.657525 15.4073 BFGS: 710 11:08:58 -899.376439 15.5661 BFGS: 711 11:08:59 -900.098499 15.7159 BFGS: 712 11:08:59 -900.829260 15.8534 BFGS: 713 11:09:00 -901.567435 15.9843 BFGS: 714 11:09:01 -902.312137 16.0939 BFGS: 715 11:09:02 -903.060877 16.2003 BFGS: 716 11:09:03 -903.817205 16.2915 BFGS: 717 11:09:03 -904.578528 16.3735 BFGS: 718 11:09:04 -905.346031 16.4430 BFGS: 719 11:09:04 -906.119570 16.5039 BFGS: 720 11:09:05 -906.898602 16.5405 BFGS: 721 11:09:06 -907.683833 16.5601 BFGS: 722 11:09:07 -908.475876 16.5668 BFGS: 723 11:09:07 -909.274060 16.5448 BFGS: 724 11:09:08 -910.079540 16.4957 BFGS: 725 11:09:08 -910.894093 16.4115 BFGS: 726 11:09:09 -911.713457 16.2955 BFGS: 727 11:09:09 -912.543946 16.1294 BFGS: 728 11:09:10 -913.381690 15.9134 BFGS: 729 11:09:11 -914.230949 15.6439 BFGS: 730 11:09:12 -915.087447 15.2835 BFGS: 731 11:09:13 -915.957697 14.8344 BFGS: 732 11:09:14 -916.841284 14.2797 BFGS: 733 11:09:15 -917.740520 13.5773 BFGS: 734 11:09:15 -918.656333 12.7130 BFGS: 735 11:09:16 -919.595688 11.6076 BFGS: 736 11:09:17 -920.561863 10.1917 BFGS: 737 11:09:17 -921.575306 8.8776 BFGS: 738 11:09:18 -922.669002 8.1938 BFGS: 739 11:09:19 -923.726992 6.2518 BFGS: 740 11:09:19 -924.417614 5.6324 BFGS: 741 11:09:20 -924.954537 5.5851 BFGS: 742 11:09:21 -925.421544 5.5288 BFGS: 743 11:09:21 -925.823354 5.4768 BFGS: 744 11:09:22 -926.156507 5.4554 BFGS: 745 11:09:22 -926.419239 5.4847 BFGS: 746 11:09:23 -926.613420 5.6332 BFGS: 747 11:09:23 -926.742003 5.8962 BFGS: 748 11:09:24 -926.820502 6.3473 BFGS: 749 11:09:25 -926.860138 6.6802 BFGS: 750 11:09:26 -926.935236 7.4255 BFGS: 751 11:09:26 -926.992844 7.6609 BFGS: 752 11:09:27 -927.082025 7.4966 BFGS: 753 11:09:27 -927.129360 7.1055 BFGS: 754 11:09:28 -927.174260 6.3814 BFGS: 755 11:09:28 -927.209785 5.7975 BFGS: 756 11:09:29 -927.236904 5.0810 BFGS: 757 11:09:29 -927.245750 4.9382 BFGS: 758 11:09:30 -927.249203 4.8273 BFGS: 759 11:09:31 -927.252291 4.8672 BFGS: 760 11:09:31 -927.255983 4.8917 BFGS: 761 11:09:32 -927.259035 4.9345 BFGS: 762 11:09:32 -927.261556 4.9776 BFGS: 763 11:09:32 -927.263775 5.0227 BFGS: 764 11:09:33 -927.266980 5.0679 BFGS: 765 11:09:34 -927.273505 5.1006 BFGS: 766 11:09:34 -927.288594 5.0644 BFGS: 767 11:09:35 -927.322042 4.7890 BFGS: 768 11:09:36 -927.384009 4.0320 BFGS: 769 11:09:37 -927.477884 3.1437 BFGS: 770 11:09:38 -927.572262 2.8125 BFGS: 771 11:09:38 -927.656686 2.5132 BFGS: 772 11:09:39 -927.752410 3.3317 BFGS: 773 11:09:40 -927.902675 4.5016 BFGS: 774 11:09:41 -928.052397 5.0109 BFGS: 775 11:09:42 -928.193469 5.0515 BFGS: 776 11:09:43 -928.317652 4.9405 BFGS: 777 11:09:44 -928.418257 5.2681 BFGS: 778 11:09:44 -928.488660 5.6115 BFGS: 779 11:09:45 -928.536766 5.9164 BFGS: 780 11:09:46 -928.566813 6.0700 BFGS: 781 11:09:47 -928.608787 6.2193 BFGS: 782 11:09:47 -928.650004 6.3575 BFGS: 783 11:09:48 -928.702746 6.3744 BFGS: 784 11:09:49 -928.745004 6.3110 BFGS: 785 11:09:50 -928.767017 6.2549 BFGS: 786 11:09:50 -928.779127 6.2682 BFGS: 787 11:09:50 -928.786440 6.3035 BFGS: 788 11:09:51 -928.790917 6.3594 BFGS: 789 11:09:51 -928.794252 6.3998 BFGS: 790 11:09:52 -928.797220 6.4223 BFGS: 791 11:09:53 -928.799799 6.4114 BFGS: 792 11:09:54 -928.801367 6.3784 BFGS: 793 11:09:55 -928.802163 6.3473 BFGS: 794 11:09:56 -928.802544 6.3181 BFGS: 795 11:09:57 -928.802692 6.3076 BFGS: 796 11:09:58 -928.802753 6.2980 BFGS: 797 11:09:59 -928.802760 6.2978 BFGS: 798 11:09:59 -928.802786 6.2990 BFGS: 799 11:10:00 -928.802795 6.3005 BFGS: 800 11:10:02 -928.802823 6.3060 BFGS: 801 11:10:02 -928.802866 6.3136 BFGS: 802 11:10:03 -928.802975 6.3301 BFGS: 803 11:10:04 -928.803213 6.3576 BFGS: 804 11:10:05 -928.803784 6.4053 BFGS: 805 11:10:06 -928.805149 6.4817 BFGS: 806 11:10:07 -928.808463 6.6204 BFGS: 807 11:10:07 -928.815685 6.7676 BFGS: 808 11:10:08 -928.836712 7.0237 BFGS: 809 11:10:09 -928.876489 7.2429 BFGS: 810 11:10:10 -928.928556 7.2737 BFGS: 811 11:10:11 -928.995568 7.1627 BFGS: 812 11:10:11 -929.075436 6.9304 BFGS: 813 11:10:12 -929.167102 6.5638 BFGS: 814 11:10:12 -929.267774 6.0921 BFGS: 815 11:10:13 -929.376946 5.4939 BFGS: 816 11:10:14 -929.499451 4.6729 BFGS: 817 11:10:14 -929.619436 3.6665 BFGS: 818 11:10:15 -929.730387 2.4610 BFGS: 819 11:10:16 -929.826334 0.9670 BFGS: 820 11:10:16 -929.833782 0.3354 BFGS: 821 11:10:17 -929.840082 0.1352 BFGS: 822 11:10:19 -929.840565 0.0466 BFGS: 823 11:10:20 -929.840630 0.0269 BFGS: 824 11:10:20 -929.840652 0.0117 BFGS: 825 11:10:21 -929.840655 0.0040 BFGS: 826 11:10:21 -929.840656 0.0011 BFGS: 827 11:10:22 -929.840656 0.0003 BFGS: 828 11:10:23 -929.840656 0.0001 BFGS: 829 11:10:24 -929.840656 0.0001 BFGS: 830 11:10:24 -929.840656 0.0000 BFGS: 831 11:10:25 -929.840656 0.0000 BFGS: 832 11:10:26 -929.840656 0.0000 BFGS: 833 11:10:26 -929.840656 0.0000 BFGS: 834 11:10:27 -929.840656 0.0000 BFGS: 835 11:10:28 -929.840656 0.0000 BFGS: 836 11:10:29 -929.840656 0.0000 BFGS: 837 11:10:29 -929.840656 0.0000 BFGS: 838 11:10:30 -929.840656 0.0000 BFGS: 839 11:10:31 -929.840656 0.0000 BFGS: 840 11:10:31 -929.840656 0.0000 BFGS: 841 11:10:33 -929.840656 0.0000 Minimization converged after 841 steps. Maximum force component: 7.10781406469815e-09 eV/Angstrom Maximum stress component: 6.12084166927302e-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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N'] basis = [[0.90530173 0.25 0.86675636] [0.59469827 0.75 0.36675636] [0.09469827 0.75 0.13324364] [0.40530173 0.25 0.63324364] [0.73554788 0.25 0.1007 ] [0.76445212 0.75 0.6007 ] [0.26445212 0.75 0.8993 ] [0.23554788 0.25 0.3993 ] [0.27915249 0.25 0.06675166] [0.22084751 0.75 0.56675166] [0.72084751 0.75 0.93324834] [0.77915249 0.25 0.43324834] [0.03120306 0.49784235 0.64808391] [0.46879694 0.50215765 0.14808391] [0.96879694 0.99784235 0.35191609] [0.53120306 0.00215765 0.85191609] [0.96879694 0.50215765 0.35191609] [0.53120306 0.49784235 0.85191609] [0.03120306 0.00215765 0.64808391] [0.46879694 0.99784235 0.14808391] [0.04123349 0.13977012 0.34388929] [0.45876651 0.86022988 0.84388929] [0.95876651 0.63977012 0.65611071] [0.54123349 0.36022988 0.15611071] [0.95876651 0.86022988 0.65611071] [0.54123349 0.13977012 0.15611071] [0.04123349 0.36022988 0.34388929] [0.45876651 0.63977012 0.84388929] [0.13407044 0.25 0.85582455] [0.36592956 0.75 0.35582455] [0.86592956 0.75 0.14417545] [0.63407044 0.25 0.64417545]] cellpar = Cell([[6.465598020957767, -9.669689407662739e-35, 0.0], [-4.971514149242975e-34, 2.7379675585212997, 0.0], [0.0, 0.0, 1.542515142918494]]) forces = [[-1.15940730e-09 2.07348054e-28 2.04088324e-09] [ 1.15940730e-09 1.38232036e-28 2.04088324e-09] [ 1.15940730e-09 -2.07348054e-28 -2.04088324e-09] [-1.15940730e-09 -1.38232036e-28 -2.04088324e-09] [ 6.31155638e-09 -9.43931091e-44 6.80136081e-09] [-6.31155638e-09 -2.15987557e-30 6.80136081e-09] [-6.31155638e-09 9.43931091e-44 -6.80136081e-09] [ 6.31155638e-09 -2.15987557e-30 -6.80136081e-09] [-7.10781406e-09 1.07993778e-29 6.46080492e-09] [ 7.10781406e-09 -2.15987557e-30 6.46080492e-09] [ 7.10781406e-09 2.15987557e-30 -6.46080492e-09] [-7.10781406e-09 -1.07993778e-29 -6.46080492e-09] [ 2.20060153e-09 4.19082534e-09 4.07808402e-09] [-2.20060153e-09 -4.19082534e-09 4.07808402e-09] [-2.20060153e-09 4.19082534e-09 -4.07808402e-09] [ 2.20060153e-09 -4.19082534e-09 -4.07808402e-09] [-2.20060153e-09 -4.19082534e-09 -4.07808402e-09] [ 2.20060153e-09 4.19082534e-09 -4.07808402e-09] [ 2.20060153e-09 -4.19082534e-09 4.07808402e-09] [-2.20060153e-09 4.19082534e-09 4.07808402e-09] [-6.92216402e-10 1.88542317e-09 -7.77293107e-10] [ 6.92216402e-10 -1.88542317e-09 -7.77293107e-10] [ 6.92216402e-10 1.88542317e-09 7.77293107e-10] [-6.92216402e-10 -1.88542317e-09 7.77293107e-10] [ 6.92216402e-10 -1.88542317e-09 7.77293107e-10] [-6.92216402e-10 1.88542317e-09 7.77293107e-10] [-6.92216402e-10 -1.88542317e-09 -7.77293107e-10] [ 6.92216402e-10 1.88542317e-09 -7.77293107e-10] [ 5.13127790e-09 6.91160181e-29 4.27153207e-09] [-5.13127790e-09 6.91160181e-29 4.27153207e-09] [-5.13127790e-09 -6.91160181e-29 -4.27153207e-09] [ 5.13127790e-09 -1.72790045e-28 -4.27153207e-09]] stress = [-3.15008266e-10 -6.12084167e-10 -3.18223459e-10 0.00000000e+00 0.00000000e+00 1.42597993e-30] energy per atom = -29.057520489763476 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0