element(s): ['B', 'H', 'N'] AFLOW prototype label: AB6C_mP32_4_2a_12a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', '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', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1466', '0.7742283', '0.96860045', '95.8058', '0.75192886', '0.10608122', '0.91670524', '0.78234904', '0.59285649', '0.52881146', '0.63407828', '0.42048132', '0.065076607', '0.86805794', '0.41192568', '0.098019401', '0.76200552', '0.49835461', '0.88578987', '0.86757045', '0.098249581', '0.79783963', '0.59343613', '0.061635097', '0.83911678', '0.79720788', '0.96648424', '0.050007097', '0.59970264', '0.87879477', '0.38784425', '0.76334614', '0.98832712', '0.54770072', '0.81949191', '0.90364469', '0.33289045', '0.88707987', '0.61561803', '0.67815999', '0.85900414', '0.47343232', '0.41252627', '0.63390578', '0.49972065', '0.56086589', '0.7530768', '0.37736936', '0.99929385', '0.73792311', '0.85772481', '0.44165066'] 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', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N'] representative atom coordinates = [[8.3294760e-02 1.0608122e-01 7.5192886e-01] [4.7118854e-01 5.9285649e-01 7.8234904e-01] [9.3492339e-01 4.2048132e-01 6.3407828e-01] [9.0198060e-01 4.1192568e-01 8.6805794e-01] [1.1421013e-01 4.9835461e-01 7.6200552e-01] [2.0216037e-01 9.8249581e-02 8.6757045e-01] [1.6088322e-01 6.1635097e-02 5.9343613e-01] [9.4999290e-01 9.6648424e-01 7.9720788e-01] [6.1215575e-01 8.7879477e-01 5.9970264e-01] [4.5229928e-01 9.8832712e-01 7.6334614e-01] [6.6710955e-01 9.0364469e-01 8.1949191e-01] [3.2184001e-01 6.1561803e-01 8.8707987e-01] [5.8747373e-01 4.7343232e-01 8.5900414e-01] [4.3913411e-01 4.9972065e-01 6.3390578e-01] [7.0615000e-04 3.7736936e-01 7.5307680e-01] [5.5834934e-01 8.5772481e-01 7.3792311e-01]] spacegroup = 4 cell = [[6.9222, 0, 0], [0, 5.5331, 0], [0.72292867008816, 0, 7.1099413287287]] ========================================= Step Time Energy fmax BFGS: 0 18:44:42 -146.284268 7.493801 BFGS: 1 18:44:43 -147.332200 36.433283 BFGS: 2 18:44:43 -147.662663 25.833426 BFGS: 3 18:44:44 -147.452656 18.264899 BFGS: 4 18:44:44 -149.377281 16.863032 BFGS: 5 18:44:45 -148.795527 22.397860 BFGS: 6 18:44:45 -147.614246 15.900234 BFGS: 7 18:44:45 -149.891334 13.249957 BFGS: 8 18:44:46 -148.079409 37.757064 BFGS: 9 18:44:47 -149.159020 28.584762 BFGS: 10 18:44:47 -148.511922 15.135841 BFGS: 11 18:44:48 -148.222625 18.980079 BFGS: 12 18:44:48 -147.833913 31.164628 BFGS: 13 18:44:49 -148.882663 14.099517 BFGS: 14 18:44:49 -149.604370 16.129887 BFGS: 15 18:44:50 -149.667571 10.460119 BFGS: 16 18:44:51 -149.986277 6.870787 BFGS: 17 18:44:52 -150.432720 8.614557 BFGS: 18 18:44:53 -150.857843 4.220889 BFGS: 19 18:44:54 -150.003462 11.820881 BFGS: 20 18:44:54 -150.974333 1.107647 BFGS: 21 18:44:55 -150.981828 1.762720 BFGS: 22 18:44:55 -150.983800 3.561340 BFGS: 23 18:44:56 -151.084805 1.269359 BFGS: 24 18:44:58 -151.207890 1.040184 BFGS: 25 18:44:58 -151.453166 1.735484 BFGS: 26 18:44:59 -151.687645 3.219243 BFGS: 27 18:44:59 -151.914754 4.949313 BFGS: 28 18:45:00 -152.136534 6.522343 BFGS: 29 18:45:01 -152.358617 7.905105 BFGS: 30 18:45:02 -152.588144 9.082774 BFGS: 31 18:45:03 -152.829341 10.090433 BFGS: 32 18:45:03 -153.085294 10.946467 BFGS: 33 18:45:04 -153.357676 11.709549 BFGS: 34 18:45:06 -153.647421 12.400358 BFGS: 35 18:45:07 -153.953627 13.011277 BFGS: 36 18:45:08 -154.277966 13.567631 BFGS: 37 18:45:09 -154.619230 14.082933 BFGS: 38 18:45:09 -154.977858 14.560181 BFGS: 39 18:45:10 -155.351380 15.006535 BFGS: 40 18:45:11 -155.730903 15.419028 BFGS: 41 18:45:12 -156.182463 15.852370 BFGS: 42 18:45:12 -156.634681 16.240037 BFGS: 43 18:45:13 -157.104740 17.776661 BFGS: 44 18:45:14 -157.717613 21.907437 BFGS: 45 18:45:15 -158.596714 27.332433 BFGS: 46 18:45:16 -159.807702 32.211449 BFGS: 47 18:45:17 -161.676742 40.661617 BFGS: 48 18:45:17 -164.583074 43.540436 BFGS: 49 18:45:18 -166.505830 51.171879 BFGS: 50 18:45:18 -168.751223 40.994210 BFGS: 51 18:45:19 -170.936993 37.619903 BFGS: 52 18:45:20 -173.451498 36.383390 BFGS: 53 18:45:20 -176.326815 33.929267 BFGS: 54 18:45:21 -178.817678 32.299661 BFGS: 55 18:45:21 -181.553668 28.340918 BFGS: 56 18:45:22 -184.403732 24.879499 BFGS: 57 18:45:23 -187.249031 24.548253 BFGS: 58 18:45:23 -190.097086 26.543327 BFGS: 59 18:45:24 -192.894429 30.465442 BFGS: 60 18:45:25 -195.727939 35.583813 BFGS: 61 18:45:26 -198.630385 37.958547 BFGS: 62 18:45:27 -201.479732 41.519774 BFGS: 63 18:45:28 -204.420219 37.999323 BFGS: 64 18:45:29 -207.190713 35.770579 BFGS: 65 18:45:30 -210.468071 55.417011 BFGS: 66 18:45:30 -213.799233 79.178999 BFGS: 67 18:45:33 -216.903210 106.933272 BFGS: 68 18:45:35 -220.019287 120.381130 BFGS: 69 18:45:36 -223.511578 113.248694 BFGS: 70 18:45:38 -226.896020 98.311499 BFGS: 71 18:45:39 -229.938768 70.052177 BFGS: 72 18:45:40 -231.712399 41.166157 BFGS: 73 18:45:41 -233.885814 29.988151 BFGS: 74 18:45:42 -236.386925 36.746755 BFGS: 75 18:45:43 -238.948066 28.264270 BFGS: 76 18:45:44 -244.551761 26.154465 BFGS: 77 18:45:45 -248.997083 23.086544 BFGS: 78 18:45:46 -254.696371 27.314696 BFGS: 79 18:45:47 -259.938390 33.355477 BFGS: 80 18:45:47 -264.750197 32.144525 BFGS: 81 18:45:48 -268.558760 21.199839 BFGS: 82 18:45:49 -272.564046 27.282667 BFGS: 83 18:45:50 -276.463659 25.775151 BFGS: 84 18:45:50 -279.897230 30.478364 BFGS: 85 18:45:51 -282.400753 19.809896 BFGS: 86 18:45:51 -284.840306 19.567266 BFGS: 87 18:45:52 -287.415516 18.464863 BFGS: 88 18:45:53 -290.098588 22.527092 BFGS: 89 18:45:54 -292.957465 25.870337 BFGS: 90 18:45:54 -295.008817 23.361152 BFGS: 91 18:45:56 -297.338986 19.948480 BFGS: 92 18:45:57 -299.330721 21.794084 BFGS: 93 18:45:58 -301.146188 22.993941 BFGS: 94 18:46:00 -303.081423 24.251175 BFGS: 95 18:46:00 -304.965160 24.434650 BFGS: 96 18:46:01 -306.723209 24.076757 BFGS: 97 18:46:02 -308.862839 20.381567 BFGS: 98 18:46:03 -310.724756 16.038193 BFGS: 99 18:46:04 -312.706481 14.596842 BFGS: 100 18:46:05 -314.617031 15.643551 BFGS: 101 18:46:06 -316.401710 17.583325 BFGS: 102 18:46:07 -318.122709 16.699456 BFGS: 103 18:46:08 -319.661527 16.897133 BFGS: 104 18:46:09 -321.402897 24.408066 BFGS: 105 18:46:10 -323.089748 32.202386 BFGS: 106 18:46:11 -324.254679 42.235616 BFGS: 107 18:46:11 -325.848402 30.298273 BFGS: 108 18:46:12 -327.185670 29.928269 BFGS: 109 18:46:13 -328.472655 24.961724 BFGS: 110 18:46:13 -330.099654 19.759249 BFGS: 111 18:46:14 -331.024146 15.925602 BFGS: 112 18:46:14 -332.102187 10.974029 BFGS: 113 18:46:15 -333.014633 11.377743 BFGS: 114 18:46:16 -333.849359 13.250876 BFGS: 115 18:46:17 -334.679753 16.348044 BFGS: 116 18:46:18 -335.478581 19.473445 BFGS: 117 18:46:20 -336.256182 21.900387 BFGS: 118 18:46:21 -336.990365 24.238499 BFGS: 119 18:46:23 -337.696425 25.895806 BFGS: 120 18:46:25 -338.341472 27.630311 BFGS: 121 18:46:27 -338.944758 28.764962 BFGS: 122 18:46:29 -339.471991 30.084949 BFGS: 123 18:46:31 -339.946490 30.936787 BFGS: 124 18:46:32 -340.386541 31.436686 BFGS: 125 18:46:33 -340.783699 32.106028 BFGS: 126 18:46:35 -341.227860 32.311155 BFGS: 127 18:46:36 -341.671484 32.516423 BFGS: 128 18:46:37 -342.159674 32.615185 BFGS: 129 18:46:38 -342.648641 32.698363 BFGS: 130 18:46:39 -343.152458 32.822796 BFGS: 131 18:46:40 -343.646999 33.053266 BFGS: 132 18:46:41 -344.142737 33.395569 BFGS: 133 18:46:41 -344.618889 33.887877 BFGS: 134 18:46:43 -345.089698 34.448270 BFGS: 135 18:46:44 -345.524042 35.053880 BFGS: 136 18:46:46 -345.970117 35.432610 BFGS: 137 18:46:49 -346.415418 35.581322 BFGS: 138 18:46:50 -347.012318 34.862337 BFGS: 139 18:46:51 -347.591664 34.081860 BFGS: 140 18:46:52 -348.298418 32.282498 BFGS: 141 18:46:53 -348.984275 30.559444 BFGS: 142 18:46:54 -349.690914 28.744042 BFGS: 143 18:46:54 -350.414410 27.209897 BFGS: 144 18:46:55 -351.139966 25.962288 BFGS: 145 18:46:56 -351.890840 25.624225 BFGS: 146 18:46:56 -352.649614 25.331479 BFGS: 147 18:46:57 -353.423783 24.976029 BFGS: 148 18:46:58 -354.205492 24.580590 BFGS: 149 18:46:58 -354.990555 24.161259 BFGS: 150 18:46:59 -355.782732 23.686088 BFGS: 151 18:46:59 -356.574719 23.203403 BFGS: 152 18:47:00 -357.370946 23.052185 BFGS: 153 18:47:01 -358.167322 23.347525 BFGS: 154 18:47:02 -358.965022 24.899789 BFGS: 155 18:47:02 -359.764890 26.321047 BFGS: 156 18:47:03 -360.565235 27.439161 BFGS: 157 18:47:03 -361.365385 28.210520 BFGS: 158 18:47:04 -362.156431 28.401891 BFGS: 159 18:47:05 -362.931119 28.096399 BFGS: 160 18:47:05 -363.678752 27.064530 BFGS: 161 18:47:06 -364.396258 25.752975 BFGS: 162 18:47:06 -365.074707 23.852758 BFGS: 163 18:47:07 -365.711989 22.125533 BFGS: 164 18:47:08 -366.316762 20.125581 BFGS: 165 18:47:09 -366.869568 18.548705 BFGS: 166 18:47:10 -367.409794 16.974021 BFGS: 167 18:47:11 -367.887089 15.784920 BFGS: 168 18:47:12 -368.375728 15.024686 BFGS: 169 18:47:12 -368.808231 16.077013 BFGS: 170 18:47:13 -369.245193 16.345219 BFGS: 171 18:47:13 -369.656087 17.125813 BFGS: 172 18:47:14 -370.063507 17.528799 BFGS: 173 18:47:15 -370.461327 18.147194 BFGS: 174 18:47:16 -370.856027 18.591363 BFGS: 175 18:47:18 -371.247909 19.101387 BFGS: 176 18:47:19 -371.638901 19.540460 BFGS: 177 18:47:20 -372.029487 19.988125 BFGS: 178 18:47:22 -372.420242 20.415188 BFGS: 179 18:47:23 -372.811281 20.827928 BFGS: 180 18:47:24 -373.203213 21.221214 BFGS: 181 18:47:25 -373.595737 21.600903 BFGS: 182 18:47:25 -373.987763 21.981618 BFGS: 183 18:47:26 -374.381371 22.316875 BFGS: 184 18:47:27 -374.774841 22.652532 BFGS: 185 18:47:28 -375.169273 22.956496 BFGS: 186 18:47:28 -375.563555 23.246242 BFGS: 187 18:47:29 -375.958504 23.511023 BFGS: 188 18:47:29 -376.352353 23.777658 BFGS: 189 18:47:29 -376.747050 24.002227 BFGS: 190 18:47:29 -377.141482 24.198399 BFGS: 191 18:47:30 -377.536298 24.400750 BFGS: 192 18:47:31 -377.931330 24.550818 BFGS: 193 18:47:33 -378.327270 24.725411 BFGS: 194 18:47:33 -378.722996 24.831706 BFGS: 195 18:47:34 -379.120136 24.995353 BFGS: 196 18:47:35 -379.517843 25.060803 BFGS: 197 18:47:35 -379.917626 25.214342 BFGS: 198 18:47:36 -380.318415 25.257878 BFGS: 199 18:47:37 -380.722536 25.377321 BFGS: 200 18:47:37 -381.126508 25.476780 BFGS: 201 18:47:38 -381.533416 25.564440 BFGS: 202 18:47:39 -381.940915 25.650985 BFGS: 203 18:47:40 -382.350506 26.396579 BFGS: 204 18:47:41 -382.760987 27.445802 BFGS: 205 18:47:41 -383.173917 28.486775 BFGS: 206 18:47:42 -383.587966 29.541540 BFGS: 207 18:47:43 -384.005034 30.569681 BFGS: 208 18:47:44 -384.423908 31.617708 BFGS: 209 18:47:45 -384.847551 32.595111 BFGS: 210 18:47:46 -385.274844 33.612701 BFGS: 211 18:47:46 -385.713337 34.346990 BFGS: 212 18:47:47 -386.190965 35.231312 BFGS: 213 18:47:48 -386.645506 36.206804 BFGS: 214 18:47:48 -387.138375 37.055187 BFGS: 215 18:47:48 -387.634936 37.962603 BFGS: 216 18:47:49 -388.136144 38.973641 BFGS: 217 18:47:49 -388.643744 39.895881 BFGS: 218 18:47:50 -389.153255 40.938398 BFGS: 219 18:47:50 -389.667414 41.863193 BFGS: 220 18:47:51 -390.180940 42.947423 BFGS: 221 18:47:52 -390.691518 44.437006 BFGS: 222 18:47:53 -391.193407 46.126294 BFGS: 223 18:47:53 -391.694874 47.525238 BFGS: 224 18:47:54 -392.201478 48.811647 BFGS: 225 18:47:54 -392.721134 49.427811 BFGS: 226 18:47:55 -393.246339 50.006272 BFGS: 227 18:47:55 -393.789003 49.850335 BFGS: 228 18:47:56 -394.334808 49.880062 BFGS: 229 18:47:56 -394.898946 49.281524 BFGS: 230 18:47:57 -395.461487 49.217687 BFGS: 231 18:47:57 -396.036547 49.257848 BFGS: 232 18:47:58 -396.606174 49.244098 BFGS: 233 18:47:59 -397.176318 49.031845 BFGS: 234 18:48:00 -397.764473 48.670080 BFGS: 235 18:48:00 -398.335581 47.810448 BFGS: 236 18:48:01 -398.922162 47.233415 BFGS: 237 18:48:02 -399.592445 44.798102 BFGS: 238 18:48:03 -400.476786 44.681785 BFGS: 239 18:48:04 -401.379814 44.079772 BFGS: 240 18:48:04 -402.252117 42.276898 BFGS: 241 18:48:05 -403.062866 41.823083 BFGS: 242 18:48:05 -403.850789 42.195970 BFGS: 243 18:48:06 -404.871474 39.790160 BFGS: 244 18:48:06 -405.860088 37.544254 BFGS: 245 18:48:07 -406.855698 34.899951 BFGS: 246 18:48:09 -407.804064 34.155206 BFGS: 247 18:48:09 -408.684210 36.349605 BFGS: 248 18:48:10 -409.498661 38.141654 BFGS: 249 18:48:11 -410.236311 39.563983 BFGS: 250 18:48:12 -410.899360 40.268194 BFGS: 251 18:48:13 -411.512267 41.039580 BFGS: 252 18:48:14 -412.088350 40.882143 BFGS: 253 18:48:14 -412.646322 41.917572 BFGS: 254 18:48:14 -413.185029 41.516813 BFGS: 255 18:48:15 -413.700171 41.887839 BFGS: 256 18:48:16 -414.240050 42.057786 BFGS: 257 18:48:17 -414.726381 41.973261 BFGS: 258 18:48:18 -415.266899 42.574396 BFGS: 259 18:48:19 -415.779433 42.975065 BFGS: 260 18:48:20 -416.308010 43.365503 BFGS: 261 18:48:20 -416.834015 43.700082 BFGS: 262 18:48:21 -417.361113 44.026089 BFGS: 263 18:48:22 -417.877220 44.193347 BFGS: 264 18:48:23 -418.288509 44.311558 BFGS: 265 18:48:23 -418.856407 44.473471 BFGS: 266 18:48:24 -419.447980 44.468958 BFGS: 267 18:48:25 -420.097971 44.517526 BFGS: 268 18:48:25 -420.755963 44.701274 BFGS: 269 18:48:26 -421.449547 44.825509 BFGS: 270 18:48:27 -422.149848 44.765753 BFGS: 271 18:48:27 -422.847947 44.738717 BFGS: 272 18:48:28 -423.526960 44.665536 BFGS: 273 18:48:28 -424.173898 44.583673 BFGS: 274 18:48:29 -424.779371 44.416030 BFGS: 275 18:48:30 -425.372180 44.248471 BFGS: 276 18:48:30 -425.955001 43.935629 BFGS: 277 18:48:31 -426.550003 43.704535 BFGS: 278 18:48:33 -427.142791 43.331219 BFGS: 279 18:48:34 -427.751774 43.042035 BFGS: 280 18:48:35 -428.364958 42.638248 BFGS: 281 18:48:35 -428.994810 42.300447 BFGS: 282 18:48:36 -429.633650 41.869089 BFGS: 283 18:48:37 -430.291008 41.485765 BFGS: 284 18:48:37 -430.962353 41.024294 BFGS: 285 18:48:38 -431.655519 40.595530 BFGS: 286 18:48:38 -432.370210 40.104572 BFGS: 287 18:48:38 -433.113232 39.632752 BFGS: 288 18:48:39 -433.884053 39.108958 BFGS: 289 18:48:40 -434.686633 38.603720 BFGS: 290 18:48:40 -435.518833 38.192644 BFGS: 291 18:48:41 -436.381597 38.222044 BFGS: 292 18:48:42 -437.268823 38.204450 BFGS: 293 18:48:43 -438.179402 38.154748 BFGS: 294 18:48:43 -439.105569 38.052977 BFGS: 295 18:48:44 -440.044185 37.913135 BFGS: 296 18:48:45 -440.992358 37.733380 BFGS: 297 18:48:45 -441.944661 37.496121 BFGS: 298 18:48:46 -442.902412 37.216539 BFGS: 299 18:48:47 -443.860101 36.888151 BFGS: 300 18:48:48 -444.820297 36.526381 BFGS: 301 18:48:48 -445.780717 36.125103 BFGS: 302 18:48:49 -446.742656 35.700267 BFGS: 303 18:48:50 -447.702542 35.244663 BFGS: 304 18:48:51 -448.662440 34.773665 BFGS: 305 18:48:51 -449.620167 34.285122 BFGS: 306 18:48:53 -450.575453 33.788708 BFGS: 307 18:48:54 -451.529264 34.158207 BFGS: 308 18:48:54 -452.480496 35.204606 BFGS: 309 18:48:55 -453.427270 36.273561 BFGS: 310 18:48:55 -454.369508 37.426519 BFGS: 311 18:48:56 -455.304855 38.616799 BFGS: 312 18:48:57 -456.232507 39.891068 BFGS: 313 18:48:57 -457.149397 41.186488 BFGS: 314 18:48:58 -458.052577 42.562919 BFGS: 315 18:48:59 -458.940188 43.946528 BFGS: 316 18:49:00 -459.807675 45.390566 BFGS: 317 18:49:02 -460.653588 46.780852 BFGS: 318 18:49:02 -461.475029 48.217754 BFGS: 319 18:49:03 -462.271566 49.509028 BFGS: 320 18:49:04 -463.043595 50.852383 BFGS: 321 18:49:04 -463.795916 51.933632 BFGS: 322 18:49:05 -464.534820 53.122521 BFGS: 323 18:49:05 -465.262142 53.911429 BFGS: 324 18:49:06 -465.986573 55.011549 BFGS: 325 18:49:07 -466.706344 55.473515 BFGS: 326 18:49:07 -467.432487 56.544823 BFGS: 327 18:49:08 -468.157261 56.746602 BFGS: 328 18:49:09 -468.892948 57.664526 BFGS: 329 18:49:09 -469.630236 57.856091 BFGS: 330 18:49:10 -470.378954 58.468985 BFGS: 331 18:49:11 -471.132140 58.714913 BFGS: 332 18:49:11 -471.895613 59.096855 BFGS: 333 18:49:12 -472.666747 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22.781408 BFGS: 1010 18:57:05 -1181.567196 22.710931 BFGS: 1011 18:57:06 -1181.919796 21.269142 BFGS: 1012 18:57:06 -1182.446206 19.838383 BFGS: 1013 18:57:07 -1182.807741 17.879010 BFGS: 1014 18:57:08 -1183.093066 17.605249 BFGS: 1015 18:57:09 -1183.347032 17.859768 BFGS: 1016 18:57:10 -1183.673000 18.957746 BFGS: 1017 18:57:10 -1184.011182 18.951266 BFGS: 1018 18:57:11 -1184.404606 18.027752 BFGS: 1019 18:57:12 -1184.699309 17.694103 BFGS: 1020 18:57:12 -1184.959037 17.147367 BFGS: 1021 18:57:12 -1185.146415 16.139773 BFGS: 1022 18:57:14 -1185.317113 15.148134 BFGS: 1023 18:57:15 -1185.516800 14.700574 BFGS: 1024 18:57:15 -1185.750026 13.022190 BFGS: 1025 18:57:16 -1185.918065 12.137461 BFGS: 1026 18:57:17 -1186.056421 12.346018 BFGS: 1027 18:57:18 -1186.244247 13.495491 BFGS: 1028 18:57:19 -1186.606946 14.973307 BFGS: 1029 18:57:19 -1187.144652 15.323723 BFGS: 1030 18:57:20 -1187.661276 14.484881 BFGS: 1031 18:57:20 -1187.890647 12.754564 BFGS: 1032 18:57:21 -1187.971916 10.837891 BFGS: 1033 18:57:22 -1188.019064 10.666540 BFGS: 1034 18:57:22 -1188.080134 11.008531 BFGS: 1035 18:57:23 -1188.178077 11.060979 BFGS: 1036 18:57:24 -1188.296560 10.911835 BFGS: 1037 18:57:25 -1188.405594 9.883893 BFGS: 1038 18:57:26 -1188.470107 9.677710 BFGS: 1039 18:57:26 -1188.500235 9.887911 BFGS: 1040 18:57:27 -1188.519703 9.683983 BFGS: 1041 18:57:28 -1188.540292 8.990462 BFGS: 1042 18:57:29 -1188.567015 8.454883 BFGS: 1043 18:57:30 -1188.604967 8.398115 BFGS: 1044 18:57:30 -1188.670427 8.411341 BFGS: 1045 18:57:31 -1188.773359 8.842470 BFGS: 1046 18:57:31 -1188.920136 10.078195 BFGS: 1047 18:57:32 -1189.055928 11.574708 BFGS: 1048 18:57:34 -1189.154378 12.167177 BFGS: 1049 18:57:37 -1189.246100 12.054403 BFGS: 1050 18:57:40 -1189.344517 11.612542 BFGS: 1051 18:57:42 -1189.429643 12.231185 BFGS: 1052 18:57:45 -1189.488196 11.866939 BFGS: 1053 18:57:48 -1189.523766 12.495503 BFGS: 1054 18:57:50 -1189.552809 12.939083 BFGS: 1055 18:57:52 -1189.589855 12.960697 BFGS: 1056 18:57:54 -1189.646250 13.623681 BFGS: 1057 18:57:56 -1189.736692 14.230971 BFGS: 1058 18:57:57 -1189.893783 14.243026 BFGS: 1059 18:57:58 -1190.196135 13.638444 BFGS: 1060 18:57:59 -1190.741617 14.893659 BFGS: 1061 18:58:00 -1191.545892 13.185037 BFGS: 1062 18:58:01 -1192.339101 12.265171 BFGS: 1063 18:58:01 -1192.952959 7.498532 BFGS: 1064 18:58:02 -1193.216968 7.038364 BFGS: 1065 18:58:03 -1193.268919 6.732408 BFGS: 1066 18:58:05 -1193.292258 6.389116 BFGS: 1067 18:58:05 -1193.304262 6.806289 BFGS: 1068 18:58:06 -1193.318246 7.480685 BFGS: 1069 18:58:07 -1193.332695 7.884854 BFGS: 1070 18:58:07 -1193.359648 8.534307 BFGS: 1071 18:58:08 -1193.429195 8.453559 BFGS: 1072 18:58:09 -1193.578680 8.427197 BFGS: 1073 18:58:10 -1193.885683 10.596881 BFGS: 1074 18:58:10 -1194.317606 11.237083 BFGS: 1075 18:58:11 -1194.696001 8.966601 BFGS: 1076 18:58:12 -1194.907928 7.656158 BFGS: 1077 18:58:13 -1194.991500 7.193122 BFGS: 1078 18:58:13 -1195.021104 6.944979 BFGS: 1079 18:58:14 -1195.050354 6.932862 BFGS: 1080 18:58:15 -1195.081461 6.932199 BFGS: 1081 18:58:16 -1195.124463 7.415626 BFGS: 1082 18:58:17 -1195.182935 8.117204 BFGS: 1083 18:58:17 -1195.229498 8.151474 BFGS: 1084 18:58:18 -1195.301027 7.624062 BFGS: 1085 18:58:19 -1195.425787 7.962066 BFGS: 1086 18:58:20 -1195.525589 8.294780 BFGS: 1087 18:58:21 -1195.611227 8.271710 BFGS: 1088 18:58:22 -1195.701082 8.422829 BFGS: 1089 18:58:23 -1195.726756 7.689147 BFGS: 1090 18:58:24 -1195.735977 7.978210 BFGS: 1091 18:58:25 -1195.741487 7.893391 BFGS: 1092 18:58:26 -1195.747208 7.700979 BFGS: 1093 18:58:26 -1195.751503 7.611840 BFGS: 1094 18:58:27 -1195.764690 7.422369 BFGS: 1095 18:58:28 -1195.787221 7.360425 BFGS: 1096 18:58:29 -1195.844877 7.673925 BFGS: 1097 18:58:30 -1195.925131 7.927976 BFGS: 1098 18:58:30 -1196.011446 8.697386 BFGS: 1099 18:58:31 -1196.095666 7.068740 BFGS: 1100 18:58:32 -1196.174811 6.231675 BFGS: 1101 18:58:32 -1196.245091 6.294098 BFGS: 1102 18:58:33 -1196.281297 5.653552 BFGS: 1103 18:58:34 -1196.321266 4.901333 BFGS: 1104 18:58:35 -1196.334842 4.916875 BFGS: 1105 18:58:36 -1196.342293 5.073878 BFGS: 1106 18:58:36 -1196.346861 5.331734 BFGS: 1107 18:58:36 -1196.348688 5.427831 BFGS: 1108 18:58:37 -1196.349818 5.461253 BFGS: 1109 18:58:38 -1196.350718 5.397305 BFGS: 1110 18:58:39 -1196.351501 5.300769 BFGS: 1111 18:58:40 -1196.352473 5.189622 BFGS: 1112 18:58:40 -1196.354283 5.048110 BFGS: 1113 18:58:41 -1196.358335 4.882380 BFGS: 1114 18:58:42 -1196.368588 4.689920 BFGS: 1115 18:58:42 -1196.394037 5.130948 BFGS: 1116 18:58:43 -1196.458656 6.615496 BFGS: 1117 18:58:44 -1196.614590 9.289173 BFGS: 1118 18:58:44 -1196.964443 12.842715 BFGS: 1119 18:58:45 -1197.459606 14.616174 BFGS: 1120 18:58:47 -1197.974911 14.306476 BFGS: 1121 18:58:49 -1198.463245 13.176963 BFGS: 1122 18:58:50 -1198.906060 12.110231 BFGS: 1123 18:58:51 -1199.343462 11.182859 BFGS: 1124 18:58:52 -1199.897171 9.813385 BFGS: 1125 18:58:53 -1200.501662 8.476180 BFGS: 1126 18:58:53 -1201.172872 7.566681 BFGS: 1127 18:58:54 -1201.914036 8.680820 BFGS: 1128 18:58:56 -1202.732603 9.676715 BFGS: 1129 18:58:56 -1203.615318 10.448522 BFGS: 1130 18:58:57 -1204.557482 10.979708 BFGS: 1131 18:58:58 -1205.528319 11.143953 BFGS: 1132 18:58:59 -1206.403749 10.683295 BFGS: 1133 18:58:59 -1207.484308 10.411719 BFGS: 1134 18:59:00 -1208.469812 9.881284 BFGS: 1135 18:59:00 -1209.514104 9.457975 BFGS: 1136 18:59:02 -1210.590704 8.977093 BFGS: 1137 18:59:03 -1211.711285 8.766927 BFGS: 1138 18:59:04 -1212.866608 8.955000 BFGS: 1139 18:59:04 -1214.020452 9.900931 BFGS: 1140 18:59:05 -1215.104967 11.431021 BFGS: 1141 18:59:06 -1216.079091 11.547486 BFGS: 1142 18:59:07 -1216.983373 10.169618 BFGS: 1143 18:59:08 -1217.596263 8.098301 BFGS: 1144 18:59:08 -1218.172379 6.563407 BFGS: 1145 18:59:09 -1218.668115 5.683270 BFGS: 1146 18:59:09 -1218.844809 9.217135 BFGS: 1147 18:59:09 -1218.927866 6.810993 BFGS: 1148 18:59:10 -1218.986949 4.977553 BFGS: 1149 18:59:10 -1219.005177 5.171841 BFGS: 1150 18:59:11 -1219.018599 4.157715 BFGS: 1151 18:59:11 -1219.023324 3.545601 BFGS: 1152 18:59:12 -1219.030254 3.757442 BFGS: 1153 18:59:13 -1219.032666 3.900574 BFGS: 1154 18:59:14 -1219.034870 3.977231 BFGS: 1155 18:59:14 -1219.036704 4.049055 BFGS: 1156 18:59:15 -1219.038166 3.939747 BFGS: 1157 18:59:16 -1219.040633 3.863863 BFGS: 1158 18:59:17 -1219.044032 3.830029 BFGS: 1159 18:59:18 -1219.049181 3.911422 BFGS: 1160 18:59:18 -1219.058075 4.146267 BFGS: 1161 18:59:19 -1219.074892 4.135436 BFGS: 1162 18:59:19 -1219.107058 4.203453 BFGS: 1163 18:59:20 -1219.166880 4.838364 BFGS: 1164 18:59:20 -1219.259294 5.448831 BFGS: 1165 18:59:21 -1219.376364 5.636034 BFGS: 1166 18:59:22 -1219.492992 5.197687 BFGS: 1167 18:59:23 -1219.587473 3.565413 BFGS: 1168 18:59:24 -1219.645997 2.271306 BFGS: 1169 18:59:25 -1219.673337 2.300665 BFGS: 1170 18:59:26 -1219.679783 2.233663 BFGS: 1171 18:59:27 -1219.680764 2.262819 BFGS: 1172 18:59:28 -1219.681085 2.249266 BFGS: 1173 18:59:29 -1219.681250 2.245980 BFGS: 1174 18:59:29 -1219.681328 2.242915 BFGS: 1175 18:59:30 -1219.681388 2.240890 BFGS: 1176 18:59:31 -1219.681423 2.240519 BFGS: 1177 18:59:31 -1219.681519 2.242848 BFGS: 1178 18:59:32 -1219.681659 2.246832 BFGS: 1179 18:59:33 -1219.682025 2.259970 BFGS: 1180 18:59:34 -1219.682778 2.284656 BFGS: 1181 18:59:35 -1219.684934 2.353104 BFGS: 1182 18:59:36 -1219.690485 2.497019 BFGS: 1183 18:59:37 -1219.704419 2.814075 BFGS: 1184 18:59:39 -1219.738483 3.376379 BFGS: 1185 18:59:40 -1219.812700 4.090972 BFGS: 1186 18:59:41 -1219.937301 4.256826 BFGS: 1187 18:59:42 -1220.062669 2.936778 BFGS: 1188 18:59:44 -1220.115972 1.017142 BFGS: 1189 18:59:45 -1220.125534 0.526535 BFGS: 1190 18:59:45 -1220.126138 0.550550 BFGS: 1191 18:59:46 -1220.126271 0.544387 BFGS: 1192 18:59:46 -1220.126349 0.541278 BFGS: 1193 18:59:47 -1220.126412 0.542175 BFGS: 1194 18:59:47 -1220.126434 0.541901 BFGS: 1195 18:59:48 -1220.126461 0.548952 BFGS: 1196 18:59:49 -1220.126487 0.558488 BFGS: 1197 18:59:50 -1220.126517 0.561809 BFGS: 1198 18:59:51 -1220.126610 0.569383 BFGS: 1199 18:59:53 -1220.126827 0.577919 BFGS: 1200 18:59:54 -1220.127206 0.581078 BFGS: 1201 18:59:56 -1220.129104 0.581723 BFGS: 1202 18:59:57 -1220.132301 0.602617 BFGS: 1203 18:59:59 -1220.137844 0.589811 BFGS: 1204 19:00:00 -1220.143125 0.587986 BFGS: 1205 19:00:02 -1220.145225 0.643816 BFGS: 1206 19:00:03 -1220.145553 0.663118 BFGS: 1207 19:00:04 -1220.145572 0.665173 BFGS: 1208 19:00:04 -1220.145575 0.665406 BFGS: 1209 19:00:04 -1220.145577 0.665918 BFGS: 1210 19:00:05 -1220.145578 0.666191 BFGS: 1211 19:00:05 -1220.145578 0.666314 BFGS: 1212 19:00:06 -1220.145579 0.666192 BFGS: 1213 19:00:06 -1220.145579 0.665336 BFGS: 1214 19:00:07 -1220.145580 0.664377 BFGS: 1215 19:00:07 -1220.145581 0.662320 BFGS: 1216 19:00:08 -1220.145586 0.659348 BFGS: 1217 19:00:08 -1220.145598 0.654242 BFGS: 1218 19:00:09 -1220.145630 0.646587 BFGS: 1219 19:00:09 -1220.145715 0.635050 BFGS: 1220 19:00:10 -1220.145932 0.640567 BFGS: 1221 19:00:11 -1220.146498 0.647052 BFGS: 1222 19:00:13 -1220.147929 0.675395 BFGS: 1223 19:00:13 -1220.151378 0.927460 BFGS: 1224 19:00:14 -1220.158690 1.172198 BFGS: 1225 19:00:15 -1220.170278 1.169123 BFGS: 1226 19:00:15 -1220.180716 0.683699 BFGS: 1227 19:00:16 -1220.184923 0.425014 BFGS: 1228 19:00:17 -1220.185462 0.371269 BFGS: 1229 19:00:17 -1220.185482 0.374329 BFGS: 1230 19:00:18 -1220.185484 0.373205 BFGS: 1231 19:00:19 -1220.185486 0.371953 BFGS: 1232 19:00:20 -1220.185488 0.371465 BFGS: 1233 19:00:21 -1220.185497 0.369477 BFGS: 1234 19:00:21 -1220.185515 0.366420 BFGS: 1235 19:00:22 -1220.185566 0.360251 BFGS: 1236 19:00:23 -1220.185694 0.348964 BFGS: 1237 19:00:23 -1220.186022 0.327691 BFGS: 1238 19:00:24 -1220.186822 0.315776 BFGS: 1239 19:00:25 -1220.188595 0.374347 BFGS: 1240 19:00:25 -1220.191614 0.437277 BFGS: 1241 19:00:26 -1220.194926 0.343688 BFGS: 1242 19:00:27 -1220.196418 0.140303 BFGS: 1243 19:00:28 -1220.196689 0.021139 BFGS: 1244 19:00:28 -1220.196704 0.004065 BFGS: 1245 19:00:29 -1220.196704 0.001986 BFGS: 1246 19:00:30 -1220.196704 0.000760 BFGS: 1247 19:00:30 -1220.196704 0.000254 BFGS: 1248 19:00:31 -1220.196704 0.000025 BFGS: 1249 19:00:32 -1220.196704 0.000009 BFGS: 1250 19:00:32 -1220.196704 0.000002 BFGS: 1251 19:00:33 -1220.196704 0.000001 BFGS: 1252 19:00:33 -1220.196704 0.000000 BFGS: 1253 19:00:34 -1220.196704 0.000000 BFGS: 1254 19:00:34 -1220.196704 0.000000 BFGS: 1255 19:00:35 -1220.196704 0.000000 BFGS: 1256 19:00:37 -1220.196704 0.000000 Minimization converged after 1256 steps. Maximum force component: 7.0690168458426025e-09 eV/Angstrom Maximum stress component: 3.3997395479632885e-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 = [[0.60638557 0.99971919 0.44812343] [0.39361443 0.49971919 0.55187657] [0.93874975 0.65987482 0.8402782 ] [0.06125025 0.15987482 0.1597218 ] [0.0175664 0.52242804 0.54386231] [0.9824336 0.02242804 0.45613769] [0.71290968 0.49043225 0.36836342] [0.28709032 0.99043225 0.63163658] [0.25388957 0.54196203 0.68546139] [0.74611043 0.04196203 0.31453861] [0.87660976 0.51856284 0.54541137] [0.12339024 0.01856284 0.45458863] [0.13187484 0.73520651 0.54145086] [0.86812516 0.23520651 0.45854914] [0.85723011 0.79508965 0.44857576] [0.14276989 0.29508965 0.55142424] [0.3577862 0.53966639 0.88166247] [0.6422138 0.03966639 0.11833753] [0.30717508 0.72443161 0.9464856 ] [0.69282492 0.22443161 0.0535144 ] [0.6095564 0.74299569 0.24642131] [0.3904436 0.24299569 0.75357869] [0.44948127 0.92306689 0.96500912] [0.55051873 0.42306689 0.03499088] [0.29136939 0.72018782 0.15483114] [0.70863061 0.22018782 0.84516886] [0.46383913 0.22553252 0.90334651] [0.53616087 0.72553252 0.09665349] [0.12962192 0.03244887 0.7129578 ] [0.87037808 0.53244887 0.2870422 ] [0.3948607 0.23050249 0.0977513 ] [0.6051393 0.73050249 0.9022487 ]] cellpar = Cell([[3.7616981291157074, -9.546841141860501e-17, -1.8040227387623393], [-1.0186222266404915e-16, 1.5310697535595934, 2.4068426567504757e-17], [-2.033604655026742, -5.900890271822724e-17, 4.963618647745043]]) forces = [[-3.69986087e-10 8.97033197e-10 5.76834110e-10] [ 3.69986087e-10 8.97033197e-10 -5.76834110e-10] [-4.28923314e-10 -7.69419459e-11 -1.16711510e-09] [ 4.28923314e-10 -7.69419459e-11 1.16711510e-09] [-5.52489743e-09 -2.36957505e-09 2.08965950e-11] [ 5.52489743e-09 -2.36957505e-09 -2.08965950e-11] [-2.63331280e-09 3.43791166e-09 -2.42722254e-09] [ 2.63331280e-09 3.43791166e-09 2.42722254e-09] [ 1.08016894e-09 -2.69201309e-09 2.65210185e-09] [-1.08016894e-09 -2.69201309e-09 -2.65210185e-09] [-2.19483769e-09 9.08894692e-10 1.08830373e-09] [ 2.19483769e-09 9.08894692e-10 -1.08830373e-09] [-3.52039643e-09 2.61401949e-09 -2.72247619e-09] [ 3.52039643e-09 2.61401949e-09 2.72247619e-09] [ 2.73067934e-09 -3.48734200e-10 -6.58514289e-10] [-2.73067934e-09 -3.48734200e-10 6.58514289e-10] [-2.85138454e-11 -1.75173995e-10 -1.51368170e-09] [ 2.85138454e-11 -1.75173995e-10 1.51368170e-09] [-1.38011249e-09 1.12584406e-09 5.65437536e-10] [ 1.38011249e-09 1.12584406e-09 -5.65437536e-10] [-5.51670164e-10 -6.66435705e-10 4.76407560e-10] [ 5.51670164e-10 -6.66435705e-10 -4.76407560e-10] [-1.15384647e-09 9.24929393e-10 -1.61947480e-09] [ 1.15384647e-09 9.24929393e-10 1.61947480e-09] [-4.23764744e-10 1.29913137e-09 8.44840887e-10] [ 4.23764744e-10 1.29913137e-09 -8.44840887e-10] [-8.09660265e-10 -4.42468030e-10 -5.62332449e-10] [ 8.09660265e-10 -4.42468030e-10 5.62332449e-10] [ 2.39992409e-09 4.11594856e-10 7.06901685e-09] [-2.39992409e-09 4.11594856e-10 -7.06901685e-09] [ 4.64297431e-09 -4.84807249e-09 -2.21791242e-09] [-4.64297431e-09 -4.84807249e-09 2.21791242e-09]] stress = [ 6.69573175e-11 -1.38036652e-10 -3.39973955e-10 3.02326796e-26 2.05696800e-10 -3.82518911e-27] energy per atom = -38.13114701021555 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0