element(s): ['B', 'H', 'N'] AFLOW prototype label: AB6C_oP16_31_a_2a2b_a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 4 Parameter values for parameter set 0: ['5.2282', '0.96249187', '1.0421177', '0.82537223', '0.0035589209', '0.57923706', '0.33836425', '0.067097036', '0.97175359', '0.77726372', '0.29325269', '0.8411144', '0.86136555', '0.37473669', '0.80742316', '0.72586519', '0.91629858'] Parameter values for parameter set 1: ['5.6561', '0.81763052', '0.90436873', '0.85244678', '0.0065713688', '0.52247244', '0.31589736', '0.11783573', '0.0092184157', '0.74399625', '0.30315226', '0.85344566', '0.8169988', '0.40264991', '0.82266434', '0.7598265', '0.89943039'] Parameter values for parameter set 2: ['5.4039', '0.90932475', '0.95144248', '0.82095887', '0.99531916', '0.56331613', '0.34740753', '0.068901032', '0.96536255', '0.76655011', '0.30167565', '0.84644677', '0.85111053', '0.389289', '0.81423057', '0.72029159', '0.90032855'] Parameter values for parameter set 3: ['5.5724', '0.86122676', '0.93026344', '0.83111702', '0.0073879996', '0.55243661', '0.34592823', '0.085745371', '0.98352483', '0.76210457', '0.30919025', '0.85089918', '0.84428987', '0.3991179', '0.82011673', '0.72963395', '0.91141644'] 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. 0.82537223 0.00355892] [0. 0.57923706 0.33836425] [0. 0.06709704 0.97175359] [0.8411144 0.86136555 0.37473669] [0.80742316 0.72586519 0.91629858] [0. 0.77726372 0.29325269]] spacegroup = 31 cell = [[5.2282, 0, 0], [0, 5.0321, 0], [0, 0, 5.4484]] ========================================= Step Time Energy fmax BFGS: 0 19:46:57 -73.219559 7.537549 BFGS: 1 19:46:57 -73.987854 26.136774 BFGS: 2 19:46:58 -74.049091 13.798317 BFGS: 3 19:46:58 -73.187323 28.661509 BFGS: 4 19:46:59 -74.852391 8.747149 BFGS: 5 19:47:00 -74.920952 10.585712 BFGS: 6 19:47:01 -74.872763 16.146577 BFGS: 7 19:47:01 -75.288801 6.175107 BFGS: 8 19:47:02 -74.358212 13.452862 BFGS: 9 19:47:02 -75.469076 1.378617 BFGS: 10 19:47:03 -75.496830 1.395852 BFGS: 11 19:47:04 -75.526241 0.706767 BFGS: 12 19:47:05 -75.657406 2.180765 BFGS: 13 19:47:06 -75.772691 3.457209 BFGS: 14 19:47:06 -75.882643 4.400921 BFGS: 15 19:47:07 -75.991985 5.097408 BFGS: 16 19:47:07 -76.105669 5.586673 BFGS: 17 19:47:08 -76.227396 6.271105 BFGS: 18 19:47:08 -76.356340 6.865591 BFGS: 19 19:47:09 -76.495360 7.367173 BFGS: 20 19:47:09 -76.640604 7.823094 BFGS: 21 19:47:10 -76.795933 8.208065 BFGS: 22 19:47:10 -76.960552 8.531844 BFGS: 23 19:47:11 -77.137581 8.795242 BFGS: 24 19:47:11 -77.327101 9.014196 BFGS: 25 19:47:12 -77.530440 9.190353 BFGS: 26 19:47:13 -77.747910 9.333165 BFGS: 27 19:47:13 -77.979149 9.451823 BFGS: 28 19:47:14 -78.223728 9.552905 BFGS: 29 19:47:15 -78.480735 9.798657 BFGS: 30 19:47:15 -78.748944 10.271971 BFGS: 31 19:47:16 -79.026850 10.759214 BFGS: 32 19:47:17 -79.312618 11.266904 BFGS: 33 19:47:18 -79.604111 11.800606 BFGS: 34 19:47:18 -79.894963 12.363651 BFGS: 35 19:47:20 -80.185147 12.960164 BFGS: 36 19:47:21 -80.476866 13.597967 BFGS: 37 19:47:21 -80.769430 14.245947 BFGS: 38 19:47:22 -81.064520 14.922823 BFGS: 39 19:47:23 -81.367325 15.616883 BFGS: 40 19:47:23 -81.683671 16.334670 BFGS: 41 19:47:24 -82.024604 17.076663 BFGS: 42 19:47:25 -82.410053 17.862314 BFGS: 43 19:47:26 -82.870036 18.679201 BFGS: 44 19:47:26 -83.466883 19.518305 BFGS: 45 19:47:27 -84.194393 20.076586 BFGS: 46 19:47:27 -85.067819 19.908298 BFGS: 47 19:47:28 -86.135638 18.260737 BFGS: 48 19:47:29 -87.540926 15.850686 BFGS: 49 19:47:30 -89.509209 18.228865 BFGS: 50 19:47:31 -91.012781 23.043739 BFGS: 51 19:47:32 -92.074450 26.363949 BFGS: 52 19:47:32 -93.064989 26.717458 BFGS: 53 19:47:33 -94.029162 26.406050 BFGS: 54 19:47:33 -94.991803 25.710472 BFGS: 55 19:47:34 -95.960960 25.071042 BFGS: 56 19:47:35 -96.943749 24.548779 BFGS: 57 19:47:35 -97.906222 24.002647 BFGS: 58 19:47:37 -98.826521 22.984860 BFGS: 59 19:47:37 -99.715556 21.062443 BFGS: 60 19:47:38 -100.593137 19.737274 BFGS: 61 19:47:39 -101.488150 18.416789 BFGS: 62 19:47:40 -102.403159 18.304894 BFGS: 63 19:47:41 -103.372314 18.793539 BFGS: 64 19:47:42 -104.408595 19.422093 BFGS: 65 19:47:43 -105.485684 20.132061 BFGS: 66 19:47:43 -106.571319 20.801786 BFGS: 67 19:47:44 -108.005560 21.772006 BFGS: 68 19:47:44 -109.411021 22.652184 BFGS: 69 19:47:45 -110.812501 23.433501 BFGS: 70 19:47:46 -112.202551 24.074163 BFGS: 71 19:47:47 -113.572071 24.562632 BFGS: 72 19:47:48 -114.914957 24.931305 BFGS: 73 19:47:48 -116.232536 25.245512 BFGS: 74 19:47:49 -117.534662 25.568938 BFGS: 75 19:47:50 -118.829655 25.924340 BFGS: 76 19:47:51 -120.057784 26.206444 BFGS: 77 19:47:52 -121.702292 26.753879 BFGS: 78 19:47:53 -123.498028 27.084240 BFGS: 79 19:47:53 -125.572299 27.103627 BFGS: 80 19:47:54 -127.735614 26.049403 BFGS: 81 19:47:55 -129.490208 22.492069 BFGS: 82 19:47:56 -130.786336 18.949707 BFGS: 83 19:47:57 -131.822131 16.369440 BFGS: 84 19:47:58 -132.831938 16.289612 BFGS: 85 19:47:59 -133.793306 16.568015 BFGS: 86 19:48:00 -134.775470 17.782701 BFGS: 87 19:48:01 -135.746432 18.436097 BFGS: 88 19:48:02 -136.676877 18.587097 BFGS: 89 19:48:03 -137.541046 18.342910 BFGS: 90 19:48:04 -138.340823 17.856974 BFGS: 91 19:48:05 -139.086338 17.241312 BFGS: 92 19:48:06 -139.791629 16.610016 BFGS: 93 19:48:07 -140.469621 15.994826 BFGS: 94 19:48:08 -141.130033 15.402889 BFGS: 95 19:48:10 -141.779285 14.831732 BFGS: 96 19:48:11 -142.422323 14.288192 BFGS: 97 19:48:12 -143.061641 13.734787 BFGS: 98 19:48:12 -143.698045 13.170597 BFGS: 99 19:48:12 -144.333513 12.584533 BFGS: 100 19:48:12 -144.968880 11.959453 BFGS: 101 19:48:12 -145.622576 11.732581 BFGS: 102 19:48:13 -146.277357 11.887301 BFGS: 103 19:48:13 -146.955583 12.053812 BFGS: 104 19:48:14 -147.687699 12.481847 BFGS: 105 19:48:15 -148.421017 12.803964 BFGS: 106 19:48:16 -149.187419 13.023587 BFGS: 107 19:48:17 -149.976011 13.206755 BFGS: 108 19:48:18 -150.788019 13.370637 BFGS: 109 19:48:19 -151.625917 13.510507 BFGS: 110 19:48:20 -152.490143 13.629550 BFGS: 111 19:48:22 -153.381773 13.734262 BFGS: 112 19:48:23 -154.301898 13.824427 BFGS: 113 19:48:23 -155.250463 13.909160 BFGS: 114 19:48:24 -156.228920 13.984638 BFGS: 115 19:48:25 -157.238266 14.054924 BFGS: 116 19:48:26 -158.279736 14.122659 BFGS: 117 19:48:27 -159.354843 14.189687 BFGS: 118 19:48:28 -160.465839 14.257287 BFGS: 119 19:48:29 -161.613169 14.327370 BFGS: 120 19:48:30 -162.799043 14.403011 BFGS: 121 19:48:31 -164.027108 14.481962 BFGS: 122 19:48:32 -165.295564 14.567313 BFGS: 123 19:48:33 -166.607252 14.807959 BFGS: 124 19:48:34 -167.967136 15.146110 BFGS: 125 19:48:35 -169.377260 15.493015 BFGS: 126 19:48:36 -170.843185 15.850704 BFGS: 127 19:48:38 -172.371339 16.219649 BFGS: 128 19:48:39 -173.964197 16.602580 BFGS: 129 19:48:40 -175.636074 17.017439 BFGS: 130 19:48:40 -177.395453 17.433967 BFGS: 131 19:48:41 -179.257833 17.863512 BFGS: 132 19:48:43 -181.233421 18.290854 BFGS: 133 19:48:45 -183.320220 18.710065 BFGS: 134 19:48:46 -185.447046 19.076680 BFGS: 135 19:48:47 -187.357218 19.246657 BFGS: 136 19:48:48 -189.268631 19.394892 BFGS: 137 19:48:49 -191.189518 19.544631 BFGS: 138 19:48:49 -193.122359 19.692601 BFGS: 139 19:48:51 -195.073540 19.847537 BFGS: 140 19:48:52 -197.026128 19.999567 BFGS: 141 19:48:53 -198.923707 20.158248 BFGS: 142 19:48:54 -200.757733 20.313065 BFGS: 143 19:48:55 -202.520314 20.461993 BFGS: 144 19:48:56 -204.211896 20.624950 BFGS: 145 19:48:57 -205.832987 20.833750 BFGS: 146 19:48:58 -207.392241 21.148968 BFGS: 147 19:48:58 -208.899816 22.123458 BFGS: 148 19:48:59 -210.368529 23.344184 BFGS: 149 19:49:00 -211.809315 24.548764 BFGS: 150 19:49:01 -213.253113 25.786859 BFGS: 151 19:49:01 -214.703756 27.031219 BFGS: 152 19:49:02 -216.161822 28.427624 BFGS: 153 19:49:03 -217.625738 29.845206 BFGS: 154 19:49:03 -219.093723 31.256658 BFGS: 155 19:49:05 -220.560821 32.640143 BFGS: 156 19:49:06 -222.023621 34.017833 BFGS: 157 19:49:07 -223.476326 35.350370 BFGS: 158 19:49:08 -224.912020 36.666710 BFGS: 159 19:49:09 -226.324336 37.957200 BFGS: 160 19:49:10 -227.710232 39.243112 BFGS: 161 19:49:11 -229.059972 40.524412 BFGS: 162 19:49:13 -230.372419 41.861166 BFGS: 163 19:49:13 -231.647232 43.184443 BFGS: 164 19:49:14 -232.886844 44.704557 BFGS: 165 19:49:15 -234.095064 46.178573 BFGS: 166 19:49:16 -235.282874 48.242012 BFGS: 167 19:49:17 -236.456868 49.776594 BFGS: 168 19:49:18 -237.640513 53.195744 BFGS: 169 19:49:20 -238.828055 54.678661 BFGS: 170 19:49:20 -240.090180 58.916713 BFGS: 171 19:49:22 -241.462970 62.074436 BFGS: 172 19:49:22 -242.948389 66.441549 BFGS: 173 19:49:23 -244.176425 68.990150 BFGS: 174 19:49:25 -245.333372 70.687338 BFGS: 175 19:49:26 -246.497969 71.612718 BFGS: 176 19:49:27 -247.705737 72.257742 BFGS: 177 19:49:27 -248.943056 72.721548 BFGS: 178 19:49:29 -250.200259 73.109846 BFGS: 179 19:49:29 -251.462797 73.480135 BFGS: 180 19:49:30 -252.722456 73.818727 BFGS: 181 19:49:32 -253.978699 74.180265 BFGS: 182 19:49:33 -255.259436 74.563115 BFGS: 183 19:49:34 -256.601728 74.836711 BFGS: 184 19:49:34 -258.026834 75.088898 BFGS: 185 19:49:35 -259.548845 75.211534 BFGS: 186 19:49:36 -261.167748 75.292113 BFGS: 187 19:49:37 -262.879298 75.189932 BFGS: 188 19:49:38 -264.659014 75.059966 BFGS: 189 19:49:38 -266.478368 74.656898 BFGS: 190 19:49:39 -268.276250 74.210335 BFGS: 191 19:49:40 -270.177447 75.045577 BFGS: 192 19:49:41 -271.954269 73.550905 BFGS: 193 19:49:41 -273.582019 71.969956 BFGS: 194 19:49:42 -275.101260 70.246967 BFGS: 195 19:49:43 -276.534477 68.439146 BFGS: 196 19:49:44 -277.901643 66.536181 BFGS: 197 19:49:44 -279.215406 64.570715 BFGS: 198 19:49:46 -280.483485 62.544327 BFGS: 199 19:49:47 -281.716361 60.456861 BFGS: 200 19:49:49 -282.920678 58.345138 BFGS: 201 19:49:50 -284.103678 56.214991 BFGS: 202 19:49:50 -285.273229 54.079064 BFGS: 203 19:49:51 -286.436802 51.929567 BFGS: 204 19:49:52 -287.599910 49.768084 BFGS: 205 19:49:52 -288.767043 47.562394 BFGS: 206 19:49:53 -289.939497 45.283376 BFGS: 207 19:49:54 -291.125229 42.881346 BFGS: 208 19:49:55 -292.325797 42.450886 BFGS: 209 19:49:55 -293.542332 41.801958 BFGS: 210 19:49:57 -294.777021 40.903829 BFGS: 211 19:49:58 -296.030110 39.753630 BFGS: 212 19:49:59 -297.306533 38.421439 BFGS: 213 19:50:00 -298.604673 36.913454 BFGS: 214 19:50:01 -299.936579 35.261020 BFGS: 215 19:50:02 -301.286167 33.504668 BFGS: 216 19:50:02 -302.662170 31.560032 BFGS: 217 19:50:04 -303.893498 29.772606 BFGS: 218 19:50:05 -304.902784 27.864421 BFGS: 219 19:50:06 -305.680095 26.365118 BFGS: 220 19:50:07 -306.320148 24.797847 BFGS: 221 19:50:08 -306.908739 23.616657 BFGS: 222 19:50:10 -307.504639 22.577993 BFGS: 223 19:50:12 -308.111391 21.697530 BFGS: 224 19:50:13 -308.727221 22.052319 BFGS: 225 19:50:14 -309.350846 24.463830 BFGS: 226 19:50:15 -310.000610 26.681711 BFGS: 227 19:50:17 -310.755658 28.223360 BFGS: 228 19:50:17 -311.770422 28.025818 BFGS: 229 19:50:18 -313.206094 24.485583 BFGS: 230 19:50:19 -314.498712 24.265025 BFGS: 231 19:50:20 -315.208111 26.058905 BFGS: 232 19:50:21 -316.206870 19.393946 BFGS: 233 19:50:21 -316.808640 15.593579 BFGS: 234 19:50:22 -318.132669 12.149372 BFGS: 235 19:50:23 -319.388078 17.946891 BFGS: 236 19:50:23 -320.506896 19.108704 BFGS: 237 19:50:25 -321.508885 17.807950 BFGS: 238 19:50:26 -322.344495 15.905272 BFGS: 239 19:50:26 -322.912402 19.500034 BFGS: 240 19:50:27 -323.495768 19.881461 BFGS: 241 19:50:28 -324.079204 20.877598 BFGS: 242 19:50:30 -325.095049 25.329101 BFGS: 243 19:50:31 -326.095427 33.064832 BFGS: 244 19:50:32 -327.226648 41.966245 BFGS: 245 19:50:33 -328.946669 45.137396 BFGS: 246 19:50:34 -331.289112 45.845045 BFGS: 247 19:50:35 -334.082093 46.519427 BFGS: 248 19:50:36 -337.303852 42.734839 BFGS: 249 19:50:37 -340.551311 40.431293 BFGS: 250 19:50:38 -343.724298 45.051020 BFGS: 251 19:50:39 -346.380403 49.599757 BFGS: 252 19:50:39 -348.743165 53.114236 BFGS: 253 19:50:40 -350.909772 55.786378 BFGS: 254 19:50:41 -353.014600 57.748703 BFGS: 255 19:50:41 -355.126425 59.815770 BFGS: 256 19:50:42 -357.292493 61.499754 BFGS: 257 19:50:43 -359.551575 62.483763 BFGS: 258 19:50:43 -361.931636 63.081286 BFGS: 259 19:50:44 -364.445581 63.477341 BFGS: 260 19:50:45 -367.092554 63.749777 BFGS: 261 19:50:46 -369.838751 63.769586 BFGS: 262 19:50:47 -372.522338 63.231450 BFGS: 263 19:50:48 -374.964866 61.736774 BFGS: 264 19:50:48 -377.187798 58.765944 BFGS: 265 19:50:49 -379.175550 53.606550 BFGS: 266 19:50:50 -380.927905 45.140411 BFGS: 267 19:50:51 -382.416439 36.258102 BFGS: 268 19:50:51 -383.331329 32.084592 BFGS: 269 19:50:53 -384.196130 30.511443 BFGS: 270 19:50:53 -385.033925 30.583372 BFGS: 271 19:50:54 -385.851390 30.732508 BFGS: 272 19:50:55 -386.651589 30.811206 BFGS: 273 19:50:55 -387.438376 30.848008 BFGS: 274 19:50:56 -388.214354 30.845350 BFGS: 275 19:50:56 -388.983755 30.815667 BFGS: 276 19:50:57 -389.745753 31.185923 BFGS: 277 19:50:58 -390.503082 31.604299 BFGS: 278 19:50:59 -391.255733 31.979702 BFGS: 279 19:51:00 -392.005923 32.371096 BFGS: 280 19:51:01 -392.753091 32.739547 BFGS: 281 19:51:01 -393.498132 33.111229 BFGS: 282 19:51:02 -394.240928 33.450235 BFGS: 283 19:51:03 -394.982027 33.785074 BFGS: 284 19:51:04 -395.722036 34.085374 BFGS: 285 19:51:06 -396.461834 34.370729 BFGS: 286 19:51:06 -397.201768 34.610115 BFGS: 287 19:51:07 -397.942867 34.816193 BFGS: 288 19:51:08 -398.687214 34.964725 BFGS: 289 19:51:08 -399.436764 35.051734 BFGS: 290 19:51:09 -400.194033 35.047228 BFGS: 291 19:51:09 -400.963098 35.958689 BFGS: 292 19:51:10 -401.747405 36.840520 BFGS: 293 19:51:11 -402.555038 37.625635 BFGS: 294 19:51:12 -403.390945 38.202267 BFGS: 295 19:51:12 -404.266032 39.956708 BFGS: 296 19:51:13 -405.180501 41.228406 BFGS: 297 19:51:13 -406.150584 42.343540 BFGS: 298 19:51:14 -407.163257 41.888723 BFGS: 299 19:51:14 -408.251159 42.030665 BFGS: 300 19:51:14 -409.367482 39.504480 BFGS: 301 19:51:15 -410.580070 38.570090 BFGS: 302 19:51:15 -411.827119 35.031115 BFGS: 303 19:51:16 -413.187308 32.374086 BFGS: 304 19:51:18 -414.616684 30.818007 BFGS: 305 19:51:19 -416.152836 33.371058 BFGS: 306 19:51:20 -417.773064 35.502703 BFGS: 307 19:51:21 -419.499644 38.244273 BFGS: 308 19:51:21 -421.324353 40.502078 BFGS: 309 19:51:22 -423.255301 42.827444 BFGS: 310 19:51:24 -425.285191 44.422759 BFGS: 311 19:51:24 -427.416894 45.700123 BFGS: 312 19:51:25 -429.645452 45.961130 BFGS: 313 19:51:26 -431.959934 45.633880 BFGS: 314 19:51:26 -434.371011 44.113710 BFGS: 315 19:51:27 -436.783548 42.264081 BFGS: 316 19:51:29 -439.096691 39.624468 BFGS: 317 19:51:29 -441.384174 38.030052 BFGS: 318 19:51:31 -443.655434 39.701353 BFGS: 319 19:51:31 -445.988623 39.834231 BFGS: 320 19:51:32 -448.264290 38.881944 BFGS: 321 19:51:33 -450.482322 40.851287 BFGS: 322 19:51:35 -451.748301 44.235578 BFGS: 323 19:51:35 -452.717835 44.381191 BFGS: 324 19:51:35 -453.711816 46.062552 BFGS: 325 19:51:36 -454.685897 45.393688 BFGS: 326 19:51:36 -455.812747 44.914966 BFGS: 327 19:51:37 -456.634181 39.901815 BFGS: 328 19:51:38 -457.660456 34.825619 BFGS: 329 19:51:39 -459.095297 37.332666 BFGS: 330 19:51:40 -460.436201 43.196935 BFGS: 331 19:51:41 -461.255322 36.314345 BFGS: 332 19:51:42 -461.884203 34.168577 BFGS: 333 19:51:43 -462.610242 31.411192 BFGS: 334 19:51:43 -463.574145 29.890011 BFGS: 335 19:51:44 -464.665863 24.851551 BFGS: 336 19:51:46 -465.375503 24.600187 BFGS: 337 19:51:47 -465.793589 19.928143 BFGS: 338 19:51:48 -466.211007 21.817014 BFGS: 339 19:51:49 -466.519610 22.778735 BFGS: 340 19:51:49 -466.783928 26.514705 BFGS: 341 19:51:50 -466.951056 27.791560 BFGS: 342 19:51:50 -467.051464 28.658993 BFGS: 343 19:51:51 -467.140483 28.298314 BFGS: 344 19:51:52 -467.251546 27.155781 BFGS: 345 19:51:53 -467.338664 25.665468 BFGS: 346 19:51:55 -467.396059 24.711101 BFGS: 347 19:51:55 -467.428780 24.690274 BFGS: 348 19:51:56 -467.452628 25.183269 BFGS: 349 19:51:57 -467.467415 25.731357 BFGS: 350 19:51:58 -467.479224 26.476190 BFGS: 351 19:51:59 -467.483977 26.656254 BFGS: 352 19:52:00 -467.493948 27.077573 BFGS: 353 19:52:01 -467.499848 27.265027 BFGS: 354 19:52:02 -467.522736 27.588982 BFGS: 355 19:52:02 -467.577491 27.992238 BFGS: 356 19:52:03 -467.725327 28.634811 BFGS: 357 19:52:03 -468.138954 30.039597 BFGS: 358 19:52:04 -468.659662 31.863490 BFGS: 359 19:52:05 -469.529546 33.234103 BFGS: 360 19:52:05 -470.754880 33.586664 BFGS: 361 19:52:07 -472.397024 33.185263 BFGS: 362 19:52:07 -474.374298 31.933509 BFGS: 363 19:52:08 -476.676380 30.164057 BFGS: 364 19:52:09 -479.213301 27.425879 BFGS: 365 19:52:09 -481.951651 23.892963 BFGS: 366 19:52:10 -484.821827 19.003147 BFGS: 367 19:52:11 -487.622645 12.603419 BFGS: 368 19:52:12 -490.224751 12.641025 BFGS: 369 19:52:12 -492.410846 19.398659 BFGS: 370 19:52:13 -494.107565 32.510931 BFGS: 371 19:52:14 -495.330685 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688 19:56:04 -558.601853 19.438065 BFGS: 689 19:56:05 -558.613771 19.498578 BFGS: 690 19:56:06 -558.624981 19.586884 BFGS: 691 19:56:06 -558.635457 19.667320 BFGS: 692 19:56:07 -558.645266 19.748823 BFGS: 693 19:56:08 -558.654359 19.828611 BFGS: 694 19:56:09 -558.662788 19.907238 BFGS: 695 19:56:09 -558.670526 19.983746 BFGS: 696 19:56:10 -558.677579 20.045586 BFGS: 697 19:56:11 -558.683974 20.136201 BFGS: 698 19:56:12 -558.689698 20.205408 BFGS: 699 19:56:13 -558.694744 20.279381 BFGS: 700 19:56:14 -558.699120 20.349176 BFGS: 701 19:56:14 -558.702821 20.418387 BFGS: 702 19:56:15 -558.705851 20.485074 BFGS: 703 19:56:15 -558.708208 20.549641 BFGS: 704 19:56:16 -558.709903 20.610114 BFGS: 705 19:56:17 -558.710729 20.639352 BFGS: 706 19:56:18 -558.711319 20.654972 BFGS: 707 19:56:19 -558.711732 20.645554 BFGS: 708 19:56:20 -558.712254 20.606772 BFGS: 709 19:56:20 -558.712491 20.572100 BFGS: 710 19:56:21 -558.712612 20.545983 BFGS: 711 19:56:21 -558.712668 20.531712 BFGS: 712 19:56:22 -558.712697 20.519022 BFGS: 713 19:56:23 -558.712711 20.513464 BFGS: 714 19:56:23 -558.712720 20.506453 BFGS: 715 19:56:24 -558.712724 20.505109 BFGS: 716 19:56:25 -558.712726 20.503639 BFGS: 717 19:56:25 -558.712727 20.503479 BFGS: 718 19:56:26 -558.712728 20.502874 BFGS: 719 19:56:27 -558.712728 20.502614 BFGS: 720 19:56:27 -558.712729 20.501922 BFGS: 721 19:56:28 -558.712730 20.501461 BFGS: 722 19:56:29 -558.712734 20.500894 BFGS: 723 19:56:30 -558.712742 20.500508 BFGS: 724 19:56:30 -558.712762 20.500455 BFGS: 725 19:56:31 -558.712816 20.501228 BFGS: 726 19:56:32 -558.712955 20.503531 BFGS: 727 19:56:32 -558.713316 20.508699 BFGS: 728 19:56:33 -558.714255 20.518720 BFGS: 729 19:56:33 -558.716707 20.532579 BFGS: 730 19:56:34 -558.723096 20.586038 BFGS: 731 19:56:35 -558.739423 20.620416 BFGS: 732 19:56:35 -558.775960 20.679840 BFGS: 733 19:56:36 -558.840698 20.807650 BFGS: 734 19:56:36 -558.941423 20.847885 BFGS: 735 19:56:37 -559.093658 20.928468 BFGS: 736 19:56:37 -559.296880 20.959317 BFGS: 737 19:56:38 -559.558750 20.943957 BFGS: 738 19:56:39 -559.903174 20.941196 BFGS: 739 19:56:39 -560.320331 20.974698 BFGS: 740 19:56:40 -560.769592 20.877287 BFGS: 741 19:56:40 -561.241895 20.779855 BFGS: 742 19:56:41 -561.735049 20.666218 BFGS: 743 19:56:42 -562.244872 20.550071 BFGS: 744 19:56:42 -562.780690 20.338319 BFGS: 745 19:56:43 -563.326513 20.195524 BFGS: 746 19:56:44 -563.896406 19.960331 BFGS: 747 19:56:45 -564.486112 19.687363 BFGS: 748 19:56:46 -565.091710 19.387618 BFGS: 749 19:56:46 -565.703037 19.113065 BFGS: 750 19:56:47 -566.346828 18.715697 BFGS: 751 19:56:47 -566.995558 18.578486 BFGS: 752 19:56:48 -567.679992 18.450245 BFGS: 753 19:56:48 -568.366593 18.262774 BFGS: 754 19:56:49 -569.080592 18.033449 BFGS: 755 19:56:49 -569.791302 17.767375 BFGS: 756 19:56:50 -570.534286 17.919553 BFGS: 757 19:56:50 -571.260711 18.041253 BFGS: 758 19:56:51 -572.024573 18.052894 BFGS: 759 19:56:51 -572.741211 18.065321 BFGS: 760 19:56:52 -573.533637 17.815925 BFGS: 761 19:56:52 -574.219180 17.675694 BFGS: 762 19:56:53 -574.917262 17.072829 BFGS: 763 19:56:54 -575.551187 16.774333 BFGS: 764 19:56:55 -576.168984 15.817438 BFGS: 765 19:56:56 -576.787030 15.118347 BFGS: 766 19:56:57 -577.411337 13.703480 BFGS: 767 19:56:58 -577.980481 12.476622 BFGS: 768 19:56:59 -578.564579 10.482283 BFGS: 769 19:56:59 -579.044186 8.696320 BFGS: 770 19:57:00 -579.485454 7.071548 BFGS: 771 19:57:01 -579.806565 5.195911 BFGS: 772 19:57:02 -580.054232 3.524968 BFGS: 773 19:57:02 -580.133472 1.214250 BFGS: 774 19:57:03 -580.153057 0.947736 BFGS: 775 19:57:04 -580.157261 0.313433 BFGS: 776 19:57:04 -580.158351 0.165123 BFGS: 777 19:57:05 -580.158631 0.089215 BFGS: 778 19:57:06 -580.158688 0.108098 BFGS: 779 19:57:06 -580.158720 0.042384 BFGS: 780 19:57:07 -580.158727 0.004677 BFGS: 781 19:57:07 -580.158727 0.001953 BFGS: 782 19:57:08 -580.158727 0.001267 BFGS: 783 19:57:09 -580.158727 0.000884 BFGS: 784 19:57:10 -580.158727 0.001528 BFGS: 785 19:57:10 -580.158727 0.001261 BFGS: 786 19:57:11 -580.158727 0.000438 BFGS: 787 19:57:11 -580.158727 0.000058 BFGS: 788 19:57:12 -580.158727 0.000012 BFGS: 789 19:57:13 -580.158727 0.000001 BFGS: 790 19:57:13 -580.158727 0.000000 BFGS: 791 19:57:14 -580.158727 0.000000 BFGS: 792 19:57:14 -580.158727 0.000000 BFGS: 793 19:57:15 -580.158727 0.000000 Minimization converged after 793 steps. Maximum force component: 1.7931318878404264e-08 eV/Angstrom Maximum stress component: 2.195590185115881e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N'] basis = [[0.00000000e+00 3.81261289e-01 3.36145046e-01] [5.00000000e-01 6.18738711e-01 8.36145046e-01] [0.00000000e+00 7.11453644e-01 4.31581289e-01] [5.00000000e-01 2.88546356e-01 9.31581289e-01] [1.25878781e-29 8.57639805e-02 6.03206958e-01] [5.00000000e-01 9.14236019e-01 1.03206958e-01] [8.48648335e-01 8.46515758e-01 5.84772684e-01] [6.51351665e-01 1.53484242e-01 8.47726835e-02] [3.48648335e-01 1.53484242e-01 8.47726835e-02] [1.51351665e-01 8.46515758e-01 5.84772684e-01] [6.51977025e-01 7.94554360e-01 3.40514906e-01] [8.48022975e-01 2.05445640e-01 8.40514906e-01] [1.51977025e-01 2.05445640e-01 8.40514906e-01] [3.48022975e-01 7.94554360e-01 3.40514906e-01] [0.00000000e+00 9.44707421e-01 8.17238618e-02] [5.00000000e-01 5.52925792e-02 5.81723862e-01]] cellpar = Cell([1.9802591583988987, 3.3455579182026876, 1.7903515141218236]) forces = [[-9.99775381e-29 1.28895991e-08 6.11833937e-09] [ 4.99887690e-29 -1.28895991e-08 6.11833937e-09] [ 6.24859613e-30 1.75680058e-09 -3.06787471e-09] [-1.24971923e-29 -1.75680058e-09 -3.06787471e-09] [ 0.00000000e+00 -6.23587425e-10 4.37182591e-09] [ 0.00000000e+00 6.23587425e-10 4.37182591e-09] [-3.44809236e-09 -1.44304236e-09 -9.78507316e-09] [ 3.44809236e-09 1.44304236e-09 -9.78507316e-09] [-3.44809236e-09 1.44304236e-09 -9.78507316e-09] [ 3.44809236e-09 -1.44304236e-09 -9.78507316e-09] [ 1.79313189e-08 1.03547370e-08 5.39083604e-09] [-1.79313189e-08 -1.03547370e-08 5.39083604e-09] [ 1.79313189e-08 -1.03547370e-08 5.39083604e-09] [-1.79313189e-08 1.03547370e-08 5.39083604e-09] [ 0.00000000e+00 -4.65166342e-09 1.36616754e-09] [-1.49966307e-28 4.65166342e-09 1.36616754e-09]] stress = [1.23671010e-09 4.60130174e-10 2.19559019e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -36.259920451701255 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.85244678 0.00657137] [0. 0.52247244 0.31589736] [0. 0.11783573 0.00921842] [0.85344566 0.8169988 0.40264991] [0.82266434 0.7598265 0.89943039] [0. 0.74399625 0.30315226]] spacegroup = 31 cell = [[5.6561, 0, 0], [0, 4.6246, 0], [0, 0, 5.1152]] ========================================= Step Time Energy fmax BFGS: 0 19:57:19 -73.428078 7.476263 BFGS: 1 19:57:19 -74.741502 17.242183 BFGS: 2 19:57:20 -74.352087 12.145933 BFGS: 3 19:57:20 -72.279854 36.849265 BFGS: 4 19:57:20 -74.427888 12.669428 BFGS: 5 19:57:21 -73.427693 36.271325 BFGS: 6 19:57:21 -75.010199 13.618838 BFGS: 7 19:57:22 -74.176168 19.142832 BFGS: 8 19:57:23 -74.760562 7.481673 BFGS: 9 19:57:23 -75.586955 1.387051 BFGS: 10 19:57:24 -75.630474 0.885731 BFGS: 11 19:57:24 -75.658881 0.625029 BFGS: 12 19:57:25 -75.750865 2.516448 BFGS: 13 19:57:26 -75.850709 4.047548 BFGS: 14 19:57:27 -75.955018 5.369556 BFGS: 15 19:57:27 -76.060727 6.586982 BFGS: 16 19:57:28 -76.166549 7.722233 BFGS: 17 19:57:28 -76.271716 8.773119 BFGS: 18 19:57:29 -76.378408 9.740074 BFGS: 19 19:57:30 -76.484429 10.627874 BFGS: 20 19:57:30 -76.590253 11.414339 BFGS: 21 19:57:30 -76.700480 12.075587 BFGS: 22 19:57:31 -76.818779 12.633341 BFGS: 23 19:57:32 -76.948215 13.093492 BFGS: 24 19:57:33 -77.093698 13.462470 BFGS: 25 19:57:33 -77.256832 13.758336 BFGS: 26 19:57:34 -77.437836 14.001921 BFGS: 27 19:57:34 -77.635752 14.213181 BFGS: 28 19:57:35 -77.848732 14.410262 BFGS: 29 19:57:35 -78.074462 14.608851 BFGS: 30 19:57:36 -78.307975 14.822222 BFGS: 31 19:57:36 -78.544660 15.053000 BFGS: 32 19:57:37 -78.793787 15.302517 BFGS: 33 19:57:37 -79.070522 15.564648 BFGS: 34 19:57:37 -79.399854 15.842878 BFGS: 35 19:57:37 -79.836173 16.156809 BFGS: 36 19:57:38 -80.527125 16.571003 BFGS: 37 19:57:38 -81.724845 17.153864 BFGS: 38 19:57:38 -83.330101 17.676724 BFGS: 39 19:57:38 -85.469523 18.143275 BFGS: 40 19:57:39 -88.138814 19.483726 BFGS: 41 19:57:39 -91.001618 18.973590 BFGS: 42 19:57:40 -92.912988 19.442835 BFGS: 43 19:57:40 -94.595417 19.529330 BFGS: 44 19:57:41 -96.006272 18.529950 BFGS: 45 19:57:41 -97.006281 16.921320 BFGS: 46 19:57:42 -97.826704 15.918408 BFGS: 47 19:57:42 -98.551129 14.947917 BFGS: 48 19:57:43 -99.220358 13.677306 BFGS: 49 19:57:43 -99.793502 12.141034 BFGS: 50 19:57:44 -100.300070 10.440825 BFGS: 51 19:57:44 -100.733909 8.853474 BFGS: 52 19:57:45 -101.130276 7.330523 BFGS: 53 19:57:45 -101.490738 6.595596 BFGS: 54 19:57:46 -101.836362 6.483039 BFGS: 55 19:57:46 -102.167143 6.553346 BFGS: 56 19:57:47 -102.493394 6.503593 BFGS: 57 19:57:47 -102.814671 6.556110 BFGS: 58 19:57:48 -103.135633 6.557305 BFGS: 59 19:57:48 -103.456503 6.608191 BFGS: 60 19:57:49 -103.788419 6.806188 BFGS: 61 19:57:50 -104.128629 6.972669 BFGS: 62 19:57:50 -104.494156 7.096625 BFGS: 63 19:57:51 -104.855607 7.124625 BFGS: 64 19:57:51 -105.215810 8.145954 BFGS: 65 19:57:52 -105.571630 9.279484 BFGS: 66 19:57:52 -105.912377 10.728462 BFGS: 67 19:57:53 -106.224704 12.476139 BFGS: 68 19:57:54 -106.727071 10.988269 BFGS: 69 19:57:55 -107.162523 10.648069 BFGS: 70 19:57:55 -107.594756 10.315572 BFGS: 71 19:57:56 -108.025154 9.932010 BFGS: 72 19:57:56 -108.453964 9.539202 BFGS: 73 19:57:57 -108.880483 9.140586 BFGS: 74 19:57:57 -109.305686 8.734668 BFGS: 75 19:57:58 -109.729808 8.335934 BFGS: 76 19:57:59 -110.153501 7.953437 BFGS: 77 19:57:59 -110.577619 8.117098 BFGS: 78 19:58:00 -111.003114 8.579883 BFGS: 79 19:58:00 -111.430429 9.070751 BFGS: 80 19:58:01 -111.860414 9.579142 BFGS: 81 19:58:01 -112.290142 10.086354 BFGS: 82 19:58:02 -112.720234 10.594062 BFGS: 83 19:58:02 -113.149930 11.098501 BFGS: 84 19:58:03 -113.579553 11.594818 BFGS: 85 19:58:03 -114.009098 12.084151 BFGS: 86 19:58:04 -114.439198 12.558065 BFGS: 87 19:58:04 -114.871111 13.015892 BFGS: 88 19:58:05 -115.304976 13.493614 BFGS: 89 19:58:05 -115.742473 14.906090 BFGS: 90 19:58:06 -116.185061 16.325112 BFGS: 91 19:58:06 -116.635465 17.744756 BFGS: 92 19:58:07 -117.096866 19.166437 BFGS: 93 19:58:07 -117.572035 20.581152 BFGS: 94 19:58:08 -118.065204 21.990028 BFGS: 95 19:58:08 -118.581480 23.384436 BFGS: 96 19:58:09 -119.130315 24.778287 BFGS: 97 19:58:10 -119.724376 26.181559 BFGS: 98 19:58:11 -120.383640 27.605597 BFGS: 99 19:58:12 -121.145467 29.075418 BFGS: 100 19:58:12 -122.084701 30.623384 BFGS: 101 19:58:13 -123.361343 32.288468 BFGS: 102 19:58:13 -125.289168 33.985703 BFGS: 103 19:58:14 -128.312844 35.583826 BFGS: 104 19:58:15 -132.032404 36.725450 BFGS: 105 19:58:15 -135.230914 37.541466 BFGS: 106 19:58:15 -136.384740 38.271241 BFGS: 107 19:58:16 -137.420706 38.981842 BFGS: 108 19:58:17 -138.393363 39.683742 BFGS: 109 19:58:17 -139.566863 40.555965 BFGS: 110 19:58:18 -141.041125 41.567072 BFGS: 111 19:58:18 -142.334236 42.319484 BFGS: 112 19:58:19 -143.565769 43.109728 BFGS: 113 19:58:19 -144.743029 43.944462 BFGS: 114 19:58:20 -145.920527 44.706738 BFGS: 115 19:58:20 -147.135104 45.331248 BFGS: 116 19:58:21 -148.380222 45.748589 BFGS: 117 19:58:21 -149.627111 45.850845 BFGS: 118 19:58:22 -150.842450 45.562754 BFGS: 119 19:58:22 -151.987139 44.847455 BFGS: 120 19:58:23 -153.022479 43.698143 BFGS: 121 19:58:24 -153.925998 42.189802 BFGS: 122 19:58:24 -154.707638 40.509026 BFGS: 123 19:58:25 -155.404180 38.861501 BFGS: 124 19:58:25 -156.054158 37.359074 BFGS: 125 19:58:26 -156.681637 36.016699 BFGS: 126 19:58:26 -157.297806 34.807412 BFGS: 127 19:58:27 -157.906786 33.686823 BFGS: 128 19:58:28 -158.511936 32.630797 BFGS: 129 19:58:28 -159.115915 31.608064 BFGS: 130 19:58:29 -159.719912 30.602007 BFGS: 131 19:58:29 -160.325283 29.594598 BFGS: 132 19:58:30 -160.973732 28.806580 BFGS: 133 19:58:30 -161.711245 28.334163 BFGS: 134 19:58:31 -162.554378 28.066598 BFGS: 135 19:58:31 -163.494036 27.966958 BFGS: 136 19:58:32 -164.373468 27.905576 BFGS: 137 19:58:32 -165.532599 27.909820 BFGS: 138 19:58:33 -166.736680 27.951027 BFGS: 139 19:58:33 -167.717282 28.157400 BFGS: 140 19:58:34 -169.150437 27.917271 BFGS: 141 19:58:35 -170.598013 27.521762 BFGS: 142 19:58:35 -172.126895 26.728059 BFGS: 143 19:58:36 -173.754438 25.873977 BFGS: 144 19:58:37 -175.489043 24.865570 BFGS: 145 19:58:38 -177.327317 23.745150 BFGS: 146 19:58:39 -179.276769 22.536170 BFGS: 147 19:58:39 -181.325959 21.232606 BFGS: 148 19:58:40 -183.482563 19.901507 BFGS: 149 19:58:40 -185.723638 18.516943 BFGS: 150 19:58:41 -188.055084 17.362444 BFGS: 151 19:58:41 -190.434265 18.014148 BFGS: 152 19:58:42 -192.873395 18.683195 BFGS: 153 19:58:42 -195.241595 19.195372 BFGS: 154 19:58:43 -197.562454 19.617505 BFGS: 155 19:58:43 -199.647268 19.808033 BFGS: 156 19:58:44 -201.751109 20.251387 BFGS: 157 19:58:44 -203.729800 20.561140 BFGS: 158 19:58:45 -205.592628 20.824420 BFGS: 159 19:58:45 -207.340738 20.927599 BFGS: 160 19:58:46 -208.984093 20.957244 BFGS: 161 19:58:46 -210.538594 20.870752 BFGS: 162 19:58:47 -212.012573 20.705112 BFGS: 163 19:58:47 -213.416078 20.385558 BFGS: 164 19:58:48 -214.757274 19.961585 BFGS: 165 19:58:49 -216.044611 20.269009 BFGS: 166 19:58:49 -217.282324 21.111782 BFGS: 167 19:58:49 -218.480441 21.853054 BFGS: 168 19:58:49 -219.648394 22.485403 BFGS: 169 19:58:50 -220.801868 22.951791 BFGS: 170 19:58:50 -221.963199 23.263427 BFGS: 171 19:58:51 -223.163597 23.426434 BFGS: 172 19:58:51 -224.431987 23.427003 BFGS: 173 19:58:52 -225.631039 23.310170 BFGS: 174 19:58:52 -226.745867 23.090450 BFGS: 175 19:58:53 -227.819001 22.796508 BFGS: 176 19:58:54 -228.877593 22.358853 BFGS: 177 19:58:56 -229.916544 21.813518 BFGS: 178 19:58:56 -230.928610 21.168360 BFGS: 179 19:58:57 -231.895012 20.530048 BFGS: 180 19:58:57 -232.805675 19.855969 BFGS: 181 19:58:58 -233.636716 19.412123 BFGS: 182 19:58:59 -234.401844 18.843141 BFGS: 183 19:58:59 -235.080486 18.842879 BFGS: 184 19:59:00 -235.730338 18.220991 BFGS: 185 19:59:00 -236.309478 18.527556 BFGS: 186 19:59:01 -236.882301 18.153868 BFGS: 187 19:59:01 -237.426495 18.164513 BFGS: 188 19:59:02 -237.963787 18.002487 BFGS: 189 19:59:02 -238.494491 17.895775 BFGS: 190 19:59:03 -239.023130 17.754812 BFGS: 191 19:59:03 -239.551745 17.616280 BFGS: 192 19:59:03 -240.081330 17.482575 BFGS: 193 19:59:04 -240.612248 17.332105 BFGS: 194 19:59:05 -241.144225 17.193889 BFGS: 195 19:59:05 -241.677877 17.030601 BFGS: 196 19:59:06 -242.212298 16.872554 BFGS: 197 19:59:07 -242.748085 16.675878 BFGS: 198 19:59:08 -243.289696 16.742521 BFGS: 199 19:59:09 -243.842414 17.014312 BFGS: 200 19:59:09 -244.410574 17.187979 BFGS: 201 19:59:10 -244.998990 17.435070 BFGS: 202 19:59:11 -245.610213 17.676655 BFGS: 203 19:59:11 -246.248710 17.889076 BFGS: 204 19:59:11 -246.916384 18.011544 BFGS: 205 19:59:12 -247.617219 18.153253 BFGS: 206 19:59:12 -248.344779 18.068721 BFGS: 207 19:59:12 -249.072479 18.008737 BFGS: 208 19:59:13 -249.799510 17.968237 BFGS: 209 19:59:13 -250.527082 17.945227 BFGS: 210 19:59:14 -251.254189 17.950782 BFGS: 211 19:59:15 -251.980540 18.404943 BFGS: 212 19:59:15 -252.705551 19.250352 BFGS: 213 19:59:16 -253.430460 20.283134 BFGS: 214 19:59:17 -254.153950 21.481824 BFGS: 215 19:59:17 -254.876321 22.820603 BFGS: 216 19:59:18 -255.596969 24.279341 BFGS: 217 19:59:18 -256.315462 25.837007 BFGS: 218 19:59:19 -257.031436 27.473292 BFGS: 219 19:59:19 -257.744504 29.170042 BFGS: 220 19:59:20 -258.453006 30.906416 BFGS: 221 19:59:21 -259.156897 32.670484 BFGS: 222 19:59:21 -259.854864 34.425252 BFGS: 223 19:59:22 -260.547285 36.164519 BFGS: 224 19:59:22 -261.234082 37.868445 BFGS: 225 19:59:23 -261.913679 39.505659 BFGS: 226 19:59:24 -262.588514 41.059343 BFGS: 227 19:59:24 -263.259858 42.497787 BFGS: 228 19:59:25 -263.929046 43.794914 BFGS: 229 19:59:25 -264.596457 44.926982 BFGS: 230 19:59:26 -265.265941 45.856138 BFGS: 231 19:59:26 -265.939545 46.552039 BFGS: 232 19:59:27 -266.620436 46.986378 BFGS: 233 19:59:27 -267.311452 47.141470 BFGS: 234 19:59:27 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3.946660 BFGS: 950 20:08:59 -571.891172 3.929858 BFGS: 951 20:09:00 -571.894485 3.913058 BFGS: 952 20:09:01 -571.897780 3.896259 BFGS: 953 20:09:01 -571.901058 3.879461 BFGS: 954 20:09:01 -571.904318 3.862664 BFGS: 955 20:09:02 -571.907561 3.845869 BFGS: 956 20:09:03 -571.910785 3.829074 BFGS: 957 20:09:03 -571.913993 3.812281 BFGS: 958 20:09:04 -571.917182 3.795490 BFGS: 959 20:09:05 -571.920355 3.778699 BFGS: 960 20:09:05 -571.923509 3.761910 BFGS: 961 20:09:06 -571.926646 3.745122 BFGS: 962 20:09:07 -571.929765 3.728336 BFGS: 963 20:09:07 -571.932867 3.711551 BFGS: 964 20:09:08 -571.935951 3.694768 BFGS: 965 20:09:09 -571.939018 3.677986 BFGS: 966 20:09:10 -571.942067 3.661205 BFGS: 967 20:09:11 -571.945099 3.644426 BFGS: 968 20:09:11 -571.948113 3.627649 BFGS: 969 20:09:12 -571.951109 3.610873 BFGS: 970 20:09:13 -571.954088 3.594098 BFGS: 971 20:09:13 -571.957049 3.577326 BFGS: 972 20:09:14 -571.959993 3.560555 BFGS: 973 20:09:15 -571.962919 3.543785 BFGS: 974 20:09:15 -571.965828 3.527018 BFGS: 975 20:09:16 -571.968719 3.510252 BFGS: 976 20:09:17 -571.971593 3.493488 BFGS: 977 20:09:17 -571.974449 3.476725 BFGS: 978 20:09:18 -571.977287 3.459965 BFGS: 979 20:09:19 -571.980108 3.443206 BFGS: 980 20:09:20 -571.982912 3.426450 BFGS: 981 20:09:20 -571.985698 3.409695 BFGS: 982 20:09:21 -571.988466 3.392942 BFGS: 983 20:09:22 -571.991218 3.376191 BFGS: 984 20:09:23 -571.993951 3.359442 BFGS: 985 20:09:23 -571.996667 3.342695 BFGS: 986 20:09:24 -571.999366 3.325951 BFGS: 987 20:09:25 -572.002047 3.309208 BFGS: 988 20:09:25 -572.004710 3.292468 BFGS: 989 20:09:26 -572.007357 3.275729 BFGS: 990 20:09:27 -572.009985 3.258993 BFGS: 991 20:09:28 -572.012596 3.242260 BFGS: 992 20:09:28 -572.015190 3.225528 BFGS: 993 20:09:29 -572.017767 3.208799 BFGS: 994 20:09:30 -572.020325 3.192073 BFGS: 995 20:09:30 -572.022867 3.175348 BFGS: 996 20:09:31 -572.025391 3.158627 BFGS: 997 20:09:32 -572.027897 3.141907 BFGS: 998 20:09:33 -572.030386 3.125191 BFGS: 999 20:09:33 -572.032858 3.108477 BFGS: 1000 20:09:34 -572.035312 3.091765 BFGS: 1001 20:09:35 -572.037749 3.075056 BFGS: 1002 20:09:35 -572.040168 3.058350 BFGS: 1003 20:09:36 -572.042570 3.041647 BFGS: 1004 20:09:37 -572.044955 3.024947 BFGS: 1005 20:09:37 -572.047322 3.008249 BFGS: 1006 20:09:38 -572.049672 2.991555 BFGS: 1007 20:09:39 -572.052004 2.974863 BFGS: 1008 20:09:39 -572.054319 2.958174 BFGS: 1009 20:09:40 -572.056617 2.941489 BFGS: 1010 20:09:41 -572.058897 2.924806 BFGS: 1011 20:09:41 -572.061159 2.908127 BFGS: 1012 20:09:42 -572.063405 2.891451 BFGS: 1013 20:09:43 -572.065633 2.874779 BFGS: 1014 20:09:44 -572.067844 2.858109 BFGS: 1015 20:09:44 -572.070037 2.841444 BFGS: 1016 20:09:45 -572.072213 2.824781 BFGS: 1017 20:09:46 -572.074372 2.808122 BFGS: 1018 20:09:47 -572.076513 2.791467 BFGS: 1019 20:09:48 -572.078637 2.774815 BFGS: 1020 20:09:49 -572.080743 2.758168 BFGS: 1021 20:09:50 -572.082833 2.741524 BFGS: 1022 20:09:51 -572.084905 2.724883 BFGS: 1023 20:09:52 -572.086959 2.708247 BFGS: 1024 20:09:53 -572.088997 2.691615 BFGS: 1025 20:09:54 -572.091017 2.674987 BFGS: 1026 20:09:54 -572.093019 2.658363 BFGS: 1027 20:09:55 -572.095005 2.641743 BFGS: 1028 20:09:56 -572.096973 2.625128 BFGS: 1029 20:09:57 -572.098924 2.608517 BFGS: 1030 20:09:57 -572.100857 2.591910 BFGS: 1031 20:09:58 -572.102773 2.575309 BFGS: 1032 20:09:59 -572.104672 2.558711 BFGS: 1033 20:10:00 -572.106554 2.542119 BFGS: 1034 20:10:00 -572.108418 2.525531 BFGS: 1035 20:10:01 -572.110265 2.508948 BFGS: 1036 20:10:02 -572.112095 2.492371 BFGS: 1037 20:10:02 -572.113908 2.475798 BFGS: 1038 20:10:03 -572.115703 2.459231 BFGS: 1039 20:10:04 -572.117481 2.442669 BFGS: 1040 20:10:04 -572.119242 2.426112 BFGS: 1041 20:10:05 -572.120986 2.409561 BFGS: 1042 20:10:06 -572.122712 2.393016 BFGS: 1043 20:10:06 -572.124422 2.376476 BFGS: 1044 20:10:07 -572.126114 2.359942 BFGS: 1045 20:10:08 -572.127788 2.343415 BFGS: 1046 20:10:09 -572.129446 2.326893 BFGS: 1047 20:10:09 -572.131086 2.310378 BFGS: 1048 20:10:10 -572.132710 2.293869 BFGS: 1049 20:10:11 -572.134316 2.277366 BFGS: 1050 20:10:11 -572.135904 2.260870 BFGS: 1051 20:10:12 -572.137476 2.244381 BFGS: 1052 20:10:13 -572.139031 2.227899 BFGS: 1053 20:10:13 -572.140568 2.211424 BFGS: 1054 20:10:14 -572.142088 2.194957 BFGS: 1055 20:10:15 -572.143591 2.178497 BFGS: 1056 20:10:15 -572.145077 2.162044 BFGS: 1057 20:10:16 -572.146546 2.145599 BFGS: 1058 20:10:17 -572.147997 2.129162 BFGS: 1059 20:10:17 -572.149432 2.112733 BFGS: 1060 20:10:18 -572.150849 2.096312 BFGS: 1061 20:10:19 -572.152249 2.079900 BFGS: 1062 20:10:20 -572.153632 2.063497 BFGS: 1063 20:10:20 -572.154998 2.053707 BFGS: 1064 20:10:21 -572.156347 2.047166 BFGS: 1065 20:10:22 -572.157679 2.040625 BFGS: 1066 20:10:22 -572.158994 2.034086 BFGS: 1067 20:10:23 -572.160292 2.027547 BFGS: 1068 20:10:24 -572.161572 2.021009 BFGS: 1069 20:10:25 -572.162836 2.014473 BFGS: 1070 20:10:25 -572.164082 2.007937 BFGS: 1071 20:10:26 -572.165312 2.001403 BFGS: 1072 20:10:27 -572.166524 1.994869 BFGS: 1073 20:10:27 -572.167720 1.988337 BFGS: 1074 20:10:28 -572.168898 1.981806 BFGS: 1075 20:10:29 -572.170059 1.975277 BFGS: 1076 20:10:30 -572.171204 1.968749 BFGS: 1077 20:10:31 -572.172331 1.962222 BFGS: 1078 20:10:32 -572.173441 1.955697 BFGS: 1079 20:10:33 -572.174534 1.949173 BFGS: 1080 20:10:33 -572.175611 1.942651 BFGS: 1081 20:10:34 -572.176670 1.936130 BFGS: 1082 20:10:35 -572.177713 1.929611 BFGS: 1083 20:10:36 -572.178738 1.923093 BFGS: 1084 20:10:37 -572.179747 1.916577 BFGS: 1085 20:10:37 -572.180738 1.910063 BFGS: 1086 20:10:38 -572.181713 1.903551 BFGS: 1087 20:10:39 -572.182671 1.897041 BFGS: 1088 20:10:41 -572.183611 1.890532 BFGS: 1089 20:10:42 -572.184535 1.884026 BFGS: 1090 20:10:42 -572.185442 1.877521 BFGS: 1091 20:10:43 -572.186333 1.871018 BFGS: 1092 20:10:44 -572.187206 1.864517 BFGS: 1093 20:10:44 -572.188062 1.858019 BFGS: 1094 20:10:45 -572.188902 1.851522 BFGS: 1095 20:10:46 -572.189725 1.845028 BFGS: 1096 20:10:47 -572.190531 1.838536 BFGS: 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-572.205254 1.676989 BFGS: 1122 20:11:06 -572.205629 1.670556 BFGS: 1123 20:11:07 -572.205987 1.664124 BFGS: 1124 20:11:07 -572.206328 1.657694 BFGS: 1125 20:11:08 -572.206655 1.651265 BFGS: 1126 20:11:09 -572.206967 1.643569 BFGS: 1127 20:11:10 -572.207261 1.638842 BFGS: 1128 20:11:11 -572.207540 1.631885 BFGS: 1129 20:11:12 -572.207802 1.625825 BFGS: 1130 20:11:13 -572.208049 1.619258 BFGS: 1131 20:11:13 -572.208280 1.612916 BFGS: 1132 20:11:14 -572.208495 1.606451 BFGS: 1133 20:11:15 -572.208695 1.600044 BFGS: 1134 20:11:15 -572.208879 1.593604 BFGS: 1135 20:11:16 -572.209048 1.587177 BFGS: 1136 20:11:17 -572.209201 1.580737 BFGS: 1137 20:11:18 -572.209340 1.574296 BFGS: 1138 20:11:18 -572.209463 1.567846 BFGS: 1139 20:11:19 -572.209572 1.561390 BFGS: 1140 20:11:20 -572.209667 1.554924 BFGS: 1141 20:11:20 -572.209748 1.548449 BFGS: 1142 20:11:21 -572.209815 1.541962 BFGS: 1143 20:11:22 -572.209869 1.535464 BFGS: 1144 20:11:23 -572.209912 1.528960 BFGS: 1145 20:11:23 -572.209943 1.522466 BFGS: 1146 20:11:24 -572.209965 1.516031 BFGS: 1147 20:11:25 -572.209976 1.515649 BFGS: 1148 20:11:25 -572.209981 1.518160 BFGS: 1149 20:11:26 -572.209982 1.519720 BFGS: 1150 20:11:27 -572.209983 1.521595 BFGS: 1151 20:11:27 -572.209984 1.522154 BFGS: 1152 20:11:28 -572.209985 1.523971 BFGS: 1153 20:11:29 -572.209985 1.524216 BFGS: 1154 20:11:30 -572.209985 1.523674 BFGS: 1155 20:11:31 -572.209986 1.523192 BFGS: 1156 20:11:31 -572.209986 1.522464 BFGS: 1157 20:11:32 -572.209986 1.521623 BFGS: 1158 20:11:33 -572.209987 1.520019 BFGS: 1159 20:11:34 -572.209988 1.517515 BFGS: 1160 20:11:34 -572.209993 1.513300 BFGS: 1161 20:11:35 -572.210006 1.506424 BFGS: 1162 20:11:36 -572.210038 1.494991 BFGS: 1163 20:11:37 -572.210097 1.482802 BFGS: 1164 20:11:37 -572.210191 1.471040 BFGS: 1165 20:11:38 -572.210326 1.461820 BFGS: 1166 20:11:39 -572.210503 1.452477 BFGS: 1167 20:11:40 -572.210723 1.442988 BFGS: 1168 20:11:41 -572.210986 1.433386 BFGS: 1169 20:11:41 -572.211289 1.423668 BFGS: 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-572.227717 1.155930 BFGS: 1195 20:12:00 -572.228602 1.144441 BFGS: 1196 20:12:01 -572.229497 1.132901 BFGS: 1197 20:12:01 -572.230387 1.123052 BFGS: 1198 20:12:02 -572.231290 1.110905 BFGS: 1199 20:12:04 -572.232202 1.099579 BFGS: 1200 20:12:05 -572.233120 1.087807 BFGS: 1201 20:12:06 -572.234046 1.076122 BFGS: 1202 20:12:07 -572.234976 1.064313 BFGS: 1203 20:12:07 -572.235912 1.052478 BFGS: 1204 20:12:08 -572.236853 1.040581 BFGS: 1205 20:12:09 -572.237796 1.028642 BFGS: 1206 20:12:10 -572.238743 1.016654 BFGS: 1207 20:12:11 -572.239692 1.004623 BFGS: 1208 20:12:11 -572.240642 0.992548 BFGS: 1209 20:12:12 -572.241593 0.980431 BFGS: 1210 20:12:13 -572.242544 0.968271 BFGS: 1211 20:12:14 -572.243495 0.956071 BFGS: 1212 20:12:14 -572.244445 0.943829 BFGS: 1213 20:12:15 -572.245393 0.931549 BFGS: 1214 20:12:16 -572.246338 0.919229 BFGS: 1215 20:12:17 -572.247281 0.906871 BFGS: 1216 20:12:18 -572.248220 0.894475 BFGS: 1217 20:12:20 -572.249156 0.882041 BFGS: 1218 20:12:21 -572.250086 0.869571 BFGS: 1219 20:12:22 -572.251012 0.857064 BFGS: 1220 20:12:23 -572.251932 0.844523 BFGS: 1221 20:12:24 -572.252846 0.831946 BFGS: 1222 20:12:25 -572.253754 0.819334 BFGS: 1223 20:12:25 -572.254655 0.806687 BFGS: 1224 20:12:26 -572.255548 0.794007 BFGS: 1225 20:12:27 -572.256433 0.781294 BFGS: 1226 20:12:28 -572.257310 0.768548 BFGS: 1227 20:12:29 -572.258178 0.755768 BFGS: 1228 20:12:29 -572.259038 0.742957 BFGS: 1229 20:12:30 -572.259887 0.730115 BFGS: 1230 20:12:30 -572.260727 0.717242 BFGS: 1231 20:12:31 -572.261557 0.704337 BFGS: 1232 20:12:33 -572.262377 0.691403 BFGS: 1233 20:12:34 -572.263185 0.678438 BFGS: 1234 20:12:35 -572.263983 0.665677 BFGS: 1235 20:12:36 -572.264769 0.653425 BFGS: 1236 20:12:37 -572.265543 0.641102 BFGS: 1237 20:12:38 -572.266306 0.628709 BFGS: 1238 20:12:39 -572.267056 0.616249 BFGS: 1239 20:12:40 -572.267794 0.603723 BFGS: 1240 20:12:41 -572.268519 0.591132 BFGS: 1241 20:12:41 -572.269230 0.578479 BFGS: 1242 20:12:42 -572.269929 0.565763 BFGS: 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-572.282535 0.230621 BFGS: 1268 20:13:02 -572.282828 0.217944 BFGS: 1269 20:13:03 -572.283103 0.204250 BFGS: 1270 20:13:03 -572.283359 0.190365 BFGS: 1271 20:13:04 -572.283599 0.176283 BFGS: 1272 20:13:05 -572.283820 0.162120 BFGS: 1273 20:13:07 -572.284023 0.147889 BFGS: 1274 20:13:07 -572.284208 0.133598 BFGS: 1275 20:13:08 -572.284374 0.119251 BFGS: 1276 20:13:09 -572.284522 0.104843 BFGS: 1277 20:13:09 -572.284651 0.090372 BFGS: 1278 20:13:10 -572.284762 0.075833 BFGS: 1279 20:13:11 -572.284853 0.061478 BFGS: 1280 20:13:11 -572.284925 0.047415 BFGS: 1281 20:13:12 -572.284977 0.033196 BFGS: 1282 20:13:13 -572.285010 0.018770 BFGS: 1283 20:13:13 -572.285022 0.004224 BFGS: 1284 20:13:15 -572.285022 0.004064 BFGS: 1285 20:13:15 -572.285022 0.003629 BFGS: 1286 20:13:16 -572.285022 0.002240 BFGS: 1287 20:13:17 -572.285022 0.000877 BFGS: 1288 20:13:17 -572.285022 0.000221 BFGS: 1289 20:13:18 -572.285022 0.000040 BFGS: 1290 20:13:19 -572.285022 0.000009 BFGS: 1291 20:13:20 -572.285022 0.000003 BFGS: 1292 20:13:20 -572.285022 0.000001 BFGS: 1293 20:13:21 -572.285022 0.000000 BFGS: 1294 20:13:22 -572.285022 0.000000 BFGS: 1295 20:13:23 -572.285022 0.000000 BFGS: 1296 20:13:24 -572.285022 0.000000 BFGS: 1297 20:13:24 -572.285022 0.000000 BFGS: 1298 20:13:25 -572.285022 0.000000 Minimization converged after 1298 steps. Maximum force component: 8.920715826526742e-09 eV/Angstrom Maximum stress component: 1.0905652535656855e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N'] basis = [[0.00000000e+00 3.69680347e-01 7.61955157e-01] [5.00000000e-01 6.30319653e-01 2.61955157e-01] [0.00000000e+00 6.23055737e-01 2.84398162e-01] [5.00000000e-01 3.76944263e-01 7.84398162e-01] [0.00000000e+00 8.26494528e-02 8.37627671e-02] [5.00000000e-01 9.17350547e-01 5.83762767e-01] [7.81355227e-01 7.90558578e-02 8.21583620e-01] [7.18644773e-01 9.20944142e-01 3.21583620e-01] [2.81355227e-01 9.20944142e-01 3.21583620e-01] [2.18644773e-01 7.90558578e-02 8.21583620e-01] [8.71338507e-01 5.68517920e-02 4.37718287e-01] [6.28661493e-01 9.43148208e-01 9.37718287e-01] [3.71338507e-01 9.43148208e-01 9.37718287e-01] [1.28661493e-01 5.68517920e-02 4.37718287e-01] [3.08148791e-33 8.23580794e-01 7.92243092e-01] [5.00000000e-01 1.76419206e-01 2.92243092e-01]] cellpar = Cell([2.2794974842529916, 3.3967404245225556, 1.4704930645646046]) forces = [[-1.15085213e-28 -6.51852552e-10 5.92210842e-10] [ 1.15085213e-28 6.51852552e-10 5.92210842e-10] [ 0.00000000e+00 2.20493474e-09 3.16831785e-09] [ 0.00000000e+00 -2.20493474e-09 3.16831785e-09] [ 0.00000000e+00 -3.00813965e-10 -2.67308190e-10] [ 0.00000000e+00 3.00813965e-10 -2.67308190e-10] [-5.87557962e-10 -4.06317265e-11 1.40893192e-09] [ 5.87557962e-10 4.06317265e-11 1.40893192e-09] [-5.87557962e-10 4.06317265e-11 1.40893192e-09] [ 5.87557962e-10 -4.06317265e-11 1.40893192e-09] [ 1.05130131e-09 -1.12384705e-09 -1.22849196e-09] [-1.05130131e-09 1.12384705e-09 -1.22849196e-09] [ 1.05130131e-09 1.12384705e-09 -1.22849196e-09] [-1.05130131e-09 -1.12384705e-09 -1.22849196e-09] [ 0.00000000e+00 -8.92071583e-09 -3.85411822e-09] [ 5.75426064e-29 8.92071583e-09 -3.85411822e-09]] stress = [-4.64310085e-10 -1.09056525e-09 -7.78018442e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -35.76781387018585 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.82095887 0.99531916] [0. 0.56331613 0.34740753] [0. 0.06890103 0.96536255] [0.84644677 0.85111053 0.389289 ] [0.81423057 0.72029159 0.90032855] [0. 0.76655011 0.30167565]] spacegroup = 31 cell = [[5.4039, 0, 0], [0, 4.9139, 0], [0, 0, 5.1415]] ========================================= Step Time Energy fmax BFGS: 0 20:13:28 -73.354049 7.514494 BFGS: 1 20:13:29 -74.307525 23.655020 BFGS: 2 20:13:29 -74.243661 13.378057 BFGS: 3 20:13:29 -73.090066 31.899281 BFGS: 4 20:13:30 -74.923928 8.237852 BFGS: 5 20:13:30 -75.389878 7.062695 BFGS: 6 20:13:30 -73.616549 39.128108 BFGS: 7 20:13:30 -75.545534 3.229768 BFGS: 8 20:13:30 -75.562385 2.432385 BFGS: 9 20:13:30 -75.585066 4.318294 BFGS: 10 20:13:30 -75.642612 1.760452 BFGS: 11 20:13:30 -75.702537 0.614277 BFGS: 12 20:13:30 -75.825663 1.739525 BFGS: 13 20:13:30 -75.932588 3.426687 BFGS: 14 20:13:30 -76.030864 4.866148 BFGS: 15 20:13:31 -76.129241 6.022477 BFGS: 16 20:13:31 -76.236064 6.901284 BFGS: 17 20:13:32 -76.356230 7.554194 BFGS: 18 20:13:32 -76.491702 8.053903 BFGS: 19 20:13:32 -76.639862 8.481656 BFGS: 20 20:13:33 -76.796406 8.865477 BFGS: 21 20:13:33 -76.963374 9.212523 BFGS: 22 20:13:34 -77.140203 9.532532 BFGS: 23 20:13:34 -77.326356 9.837199 BFGS: 24 20:13:34 -77.521283 10.135310 BFGS: 25 20:13:35 -77.724412 10.433329 BFGS: 26 20:13:35 -77.935411 10.735952 BFGS: 27 20:13:35 -78.152892 11.046470 BFGS: 28 20:13:36 -78.376570 11.368022 BFGS: 29 20:13:36 -78.605781 11.701252 BFGS: 30 20:13:37 -78.839940 12.046346 BFGS: 31 20:13:37 -79.077919 12.402979 BFGS: 32 20:13:38 -79.318222 12.768499 BFGS: 33 20:13:38 -79.560409 13.132197 BFGS: 34 20:13:38 -79.802081 13.492855 BFGS: 35 20:13:39 -80.040423 13.852195 BFGS: 36 20:13:39 -80.277758 14.206919 BFGS: 37 20:13:40 -80.515023 14.555628 BFGS: 38 20:13:40 -80.753937 14.899153 BFGS: 39 20:13:41 -80.998853 15.232875 BFGS: 40 20:13:42 -81.258020 15.553546 BFGS: 41 20:13:42 -81.542741 15.867802 BFGS: 42 20:13:43 -81.878462 16.184471 BFGS: 43 20:13:44 -82.332074 16.548543 BFGS: 44 20:13:44 -83.098655 17.011946 BFGS: 45 20:13:44 -84.151451 18.189862 BFGS: 46 20:13:45 -85.598194 19.722458 BFGS: 47 20:13:46 -87.305830 18.521156 BFGS: 48 20:13:46 -88.485944 19.046645 BFGS: 49 20:13:47 -89.007420 19.144163 BFGS: 50 20:13:47 -89.525278 19.180150 BFGS: 51 20:13:47 -90.051437 19.211295 BFGS: 52 20:13:47 -90.579993 19.239155 BFGS: 53 20:13:48 -91.107579 19.259063 BFGS: 54 20:13:48 -91.635409 19.273388 BFGS: 55 20:13:48 -92.173004 19.282006 BFGS: 56 20:13:49 -92.725591 19.277071 BFGS: 57 20:13:50 -93.305338 19.257523 BFGS: 58 20:13:50 -93.914744 19.209242 BFGS: 59 20:13:51 -94.569216 19.134615 BFGS: 60 20:13:51 -95.250939 19.009620 BFGS: 61 20:13:52 -95.986330 18.997500 BFGS: 62 20:13:52 -96.736537 19.425948 BFGS: 63 20:13:53 -97.549415 18.601192 BFGS: 64 20:13:53 -98.385020 18.041900 BFGS: 65 20:13:54 -99.242571 17.620691 BFGS: 66 20:13:55 -100.103968 17.112935 BFGS: 67 20:13:55 -100.958725 16.530008 BFGS: 68 20:13:55 -101.794396 15.894802 BFGS: 69 20:13:56 -102.611468 15.244338 BFGS: 70 20:13:56 -103.411903 14.644011 BFGS: 71 20:13:57 -104.223581 14.110985 BFGS: 72 20:13:58 -105.059843 13.705122 BFGS: 73 20:13:58 -105.975467 13.398486 BFGS: 74 20:13:59 -107.003453 13.159608 BFGS: 75 20:14:00 -108.198607 13.113632 BFGS: 76 20:14:00 -109.308582 12.877610 BFGS: 77 20:14:01 -111.061320 13.058374 BFGS: 78 20:14:01 -112.792112 12.652053 BFGS: 79 20:14:02 -114.302930 12.350958 BFGS: 80 20:14:02 -117.750119 16.613345 BFGS: 81 20:14:02 -121.767919 20.547962 BFGS: 82 20:14:03 -126.323681 22.558728 BFGS: 83 20:14:03 -130.165743 16.011349 BFGS: 84 20:14:04 -132.060108 15.417060 BFGS: 85 20:14:04 -133.739916 14.743119 BFGS: 86 20:14:05 -135.443358 15.217971 BFGS: 87 20:14:05 -136.844872 15.515006 BFGS: 88 20:14:05 -138.615799 15.756386 BFGS: 89 20:14:05 -139.908854 15.810362 BFGS: 90 20:14:05 -142.479122 16.149719 BFGS: 91 20:14:05 -145.646515 15.880324 BFGS: 92 20:14:05 -147.311349 15.325794 BFGS: 93 20:14:06 -148.267837 15.267780 BFGS: 94 20:14:06 -149.118622 15.276878 BFGS: 95 20:14:06 -149.873847 15.311853 BFGS: 96 20:14:07 -150.593252 15.354719 BFGS: 97 20:14:07 -151.272336 15.394424 BFGS: 98 20:14:08 -151.942765 15.432439 BFGS: 99 20:14:08 -152.592435 15.464434 BFGS: 100 20:14:09 -153.242836 15.493678 BFGS: 101 20:14:09 -153.879717 15.875287 BFGS: 102 20:14:10 -154.519727 16.384191 BFGS: 103 20:14:10 -155.151291 16.747856 BFGS: 104 20:14:11 -155.786903 17.209425 BFGS: 105 20:14:12 -156.418053 17.548808 BFGS: 106 20:14:12 -157.052921 17.946634 BFGS: 107 20:14:13 -157.685523 18.279515 BFGS: 108 20:14:13 -158.321339 18.631892 BFGS: 109 20:14:14 -158.956914 18.953103 BFGS: 110 20:14:15 -159.595655 19.289641 BFGS: 111 20:14:15 -160.237420 19.601551 BFGS: 112 20:14:16 -160.871118 19.934185 BFGS: 113 20:14:16 -161.510408 20.240935 BFGS: 114 20:14:17 -162.136104 20.527823 BFGS: 115 20:14:17 -162.743157 20.745770 BFGS: 116 20:14:17 -163.627064 19.779447 BFGS: 117 20:14:18 -164.471738 19.155440 BFGS: 118 20:14:18 -165.352916 18.729870 BFGS: 119 20:14:18 -166.269194 18.435336 BFGS: 120 20:14:19 -167.227547 18.184075 BFGS: 121 20:14:20 -168.236649 17.972057 BFGS: 122 20:14:20 -169.303730 17.741788 BFGS: 123 20:14:21 -170.437386 17.511683 BFGS: 124 20:14:21 -171.646780 17.251990 BFGS: 125 20:14:22 -172.944453 16.971080 BFGS: 126 20:14:22 -174.342176 16.676201 BFGS: 127 20:14:23 -175.855144 16.371019 BFGS: 128 20:14:23 -177.499346 16.763725 BFGS: 129 20:14:24 -179.292775 17.464211 BFGS: 130 20:14:24 -181.255252 18.209839 BFGS: 131 20:14:25 -183.403485 18.989165 BFGS: 132 20:14:25 -185.751446 19.799902 BFGS: 133 20:14:25 -188.287817 20.626942 BFGS: 134 20:14:26 -191.016061 21.456473 BFGS: 135 20:14:26 -193.937848 22.262159 BFGS: 136 20:14:27 -197.076571 23.043624 BFGS: 137 20:14:27 -200.648249 23.889462 BFGS: 138 20:14:28 -205.068241 24.867802 BFGS: 139 20:14:28 -209.607466 25.213442 BFGS: 140 20:14:29 -212.406097 26.159321 BFGS: 141 20:14:29 -215.213174 27.052387 BFGS: 142 20:14:30 -217.961045 27.854243 BFGS: 143 20:14:30 -220.598879 28.582011 BFGS: 144 20:14:30 -223.065092 29.140362 BFGS: 145 20:14:30 -225.328579 29.588926 BFGS: 146 20:14:31 -227.372659 29.793416 BFGS: 147 20:14:31 -229.269690 29.947215 BFGS: 148 20:14:32 -231.057385 29.734685 BFGS: 149 20:14:32 -232.821340 29.534807 BFGS: 150 20:14:32 -234.582476 29.043099 BFGS: 151 20:14:33 -236.376756 28.370636 BFGS: 152 20:14:34 -238.222225 27.423383 BFGS: 153 20:14:34 -240.120682 26.170131 BFGS: 154 20:14:35 -242.041465 24.565039 BFGS: 155 20:14:35 -243.939483 22.607806 BFGS: 156 20:14:35 -245.772923 20.400405 BFGS: 157 20:14:36 -247.456336 18.291615 BFGS: 158 20:14:37 -248.960138 18.932607 BFGS: 159 20:14:37 -250.391200 19.186305 BFGS: 160 20:14:38 -251.774015 18.221218 BFGS: 161 20:14:39 -252.951235 16.843631 BFGS: 162 20:14:40 -253.949808 16.410367 BFGS: 163 20:14:40 -254.817598 16.264309 BFGS: 164 20:14:41 -255.595722 16.321309 BFGS: 165 20:14:41 -256.313471 16.380575 BFGS: 166 20:14:42 -256.987214 16.440102 BFGS: 167 20:14:42 -257.626636 16.497184 BFGS: 168 20:14:43 -258.237379 16.547842 BFGS: 169 20:14:43 -258.823383 16.586359 BFGS: 170 20:14:44 -259.388242 16.604708 BFGS: 171 20:14:44 -259.936564 16.590588 BFGS: 172 20:14:45 -260.474156 16.520862 BFGS: 173 20:14:45 -261.011864 16.387255 BFGS: 174 20:14:46 -261.552370 16.116872 BFGS: 175 20:14:46 -262.109003 15.705636 BFGS: 176 20:14:47 -262.691127 15.071096 BFGS: 177 20:14:47 -263.306510 14.463357 BFGS: 178 20:14:47 -263.926702 14.428174 BFGS: 179 20:14:48 -264.504348 14.484714 BFGS: 180 20:14:48 -265.051871 14.452967 BFGS: 181 20:14:49 -265.579163 14.343053 BFGS: 182 20:14:49 -266.094972 14.271520 BFGS: 183 20:14:50 -266.610376 14.389690 BFGS: 184 20:14:51 -267.136905 14.606752 BFGS: 185 20:14:51 -267.688633 15.598734 BFGS: 186 20:14:52 -268.280696 16.703407 BFGS: 187 20:14:52 -268.938404 17.959013 BFGS: 188 20:14:53 -269.718093 19.407516 BFGS: 189 20:14:54 -270.623001 20.935994 BFGS: 190 20:14:54 -271.628580 22.410375 BFGS: 191 20:14:55 -272.766950 23.745559 BFGS: 192 20:14:55 -274.058263 24.897614 BFGS: 193 20:14:57 -275.516141 25.852353 BFGS: 194 20:14:58 -277.143180 26.606715 BFGS: 195 20:14:58 -278.938894 27.194903 BFGS: 196 20:14:58 -280.894650 27.597227 BFGS: 197 20:14:58 -282.998543 27.843748 BFGS: 198 20:14:59 -285.250956 27.983169 BFGS: 199 20:14:59 -287.630768 27.985049 BFGS: 200 20:14:59 -290.135877 27.896836 BFGS: 201 20:15:00 -292.765935 27.692990 BFGS: 202 20:15:00 -295.514423 27.391693 BFGS: 203 20:15:00 -298.395954 27.493489 BFGS: 204 20:15:00 -301.427698 28.205914 BFGS: 205 20:15:00 -304.636024 28.845431 BFGS: 206 20:15:00 -307.925971 29.445119 BFGS: 207 20:15:00 -311.183550 29.977288 BFGS: 208 20:15:00 -314.405405 30.400467 BFGS: 209 20:15:00 -317.595093 30.786430 BFGS: 210 20:15:00 -320.742834 31.128460 BFGS: 211 20:15:01 -323.877763 31.487383 BFGS: 212 20:15:01 -327.010282 31.844983 BFGS: 213 20:15:01 -330.152064 32.232464 BFGS: 214 20:15:02 -333.301590 32.640359 BFGS: 215 20:15:02 -336.471266 33.136777 BFGS: 216 20:15:03 -339.676585 33.680319 BFGS: 217 20:15:03 -342.926320 34.240311 BFGS: 218 20:15:03 -346.207971 34.861736 BFGS: 219 20:15:04 -349.545191 35.481098 BFGS: 220 20:15:05 -352.945499 36.080290 BFGS: 221 20:15:05 -356.359353 36.667191 BFGS: 222 20:15:06 -359.821546 37.122809 BFGS: 223 20:15:06 -363.291437 37.404528 BFGS: 224 20:15:06 -366.805483 37.625569 BFGS: 225 20:15:07 -370.310417 38.155027 BFGS: 226 20:15:07 -374.162990 38.313805 BFGS: 227 20:15:08 -377.670100 38.064947 BFGS: 228 20:15:08 -381.413546 39.820830 BFGS: 229 20:15:09 -384.691326 41.489514 BFGS: 230 20:15:09 -388.143313 42.201147 BFGS: 231 20:15:10 -391.621937 43.892817 BFGS: 232 20:15:10 -395.031466 45.547304 BFGS: 233 20:15:11 -398.334574 46.732305 BFGS: 234 20:15:11 -401.486610 47.612409 BFGS: 235 20:15:12 -404.554319 47.780405 BFGS: 236 20:15:12 -407.567683 47.654113 BFGS: 237 20:15:13 -410.602870 47.087945 BFGS: 238 20:15:13 -413.587443 46.243753 BFGS: 239 20:15:14 -416.656300 45.096556 BFGS: 240 20:15:14 -419.709891 45.313374 BFGS: 241 20:15:15 -422.879792 48.186991 BFGS: 242 20:15:15 -425.925741 51.981517 BFGS: 243 20:15:16 -429.004037 53.973164 BFGS: 244 20:15:16 -431.755594 58.240054 BFGS: 245 20:15:16 -434.767144 57.610413 BFGS: 246 20:15:17 -437.346216 63.039461 BFGS: 247 20:15:17 -440.531597 57.963241 BFGS: 248 20:15:18 -443.150327 60.153209 BFGS: 249 20:15:18 -446.950575 51.920983 BFGS: 250 20:15:19 -450.220280 48.831641 BFGS: 251 20:15:19 -455.551129 47.541769 BFGS: 252 20:15:20 -459.255126 53.092636 BFGS: 253 20:15:20 -463.788910 55.815299 BFGS: 254 20:15:21 -467.110961 57.991389 BFGS: 255 20:15:22 -470.353596 58.543207 BFGS: 256 20:15:22 -473.334688 57.936504 BFGS: 257 20:15:23 -476.144969 55.650806 BFGS: 258 20:15:23 -478.716240 53.045968 BFGS: 259 20:15:24 -481.082125 52.549306 BFGS: 260 20:15:25 -483.287461 50.584973 BFGS: 261 20:15:25 -485.453654 47.111630 BFGS: 262 20:15:26 -487.740345 42.111607 BFGS: 263 20:15:26 -490.260117 35.357625 BFGS: 264 20:15:27 -492.731979 27.853146 BFGS: 265 20:15:27 -495.065651 23.306371 BFGS: 266 20:15:28 -497.256595 25.715475 BFGS: 267 20:15:29 -499.341502 29.166910 BFGS: 268 20:15:29 -501.382445 33.705074 BFGS: 269 20:15:30 -503.238535 36.994932 BFGS: 270 20:15:30 -505.109814 37.400519 BFGS: 271 20:15:31 -506.842020 36.358408 BFGS: 272 20:15:32 -507.561636 36.058187 BFGS: 273 20:15:32 -508.018854 33.366954 BFGS: 274 20:15:33 -508.472717 31.980417 BFGS: 275 20:15:33 -508.845368 27.875499 BFGS: 276 20:15:34 -509.221574 25.373104 BFGS: 277 20:15:34 -509.598897 20.772471 BFGS: 278 20:15:35 -510.107088 17.834417 BFGS: 279 20:15:35 -510.441085 19.467833 BFGS: 280 20:15:36 -510.680355 21.443360 BFGS: 281 20:15:37 -510.852708 22.103998 BFGS: 282 20:15:37 -511.389393 22.459394 BFGS: 283 20:15:37 -511.733705 20.196120 BFGS: 284 20:15:38 -512.042601 17.639847 BFGS: 285 20:15:38 -512.202644 17.101753 BFGS: 286 20:15:39 -512.264212 16.816741 BFGS: 287 20:15:40 -512.448530 14.285822 BFGS: 288 20:15:40 -512.524620 16.044709 BFGS: 289 20:15:41 -512.622474 15.583466 BFGS: 290 20:15:41 -512.690874 15.899574 BFGS: 291 20:15:42 -512.754273 15.480131 BFGS: 292 20:15:43 -513.039844 15.378887 BFGS: 293 20:15:43 -513.616215 16.227274 BFGS: 294 20:15:44 -514.817377 18.041740 BFGS: 295 20:15:44 -516.437973 18.172045 BFGS: 296 20:15:44 -518.254867 19.978543 BFGS: 297 20:15:45 -520.196245 20.476185 BFGS: 298 20:15:45 -522.235789 19.805201 BFGS: 299 20:15:46 -524.229635 17.727264 BFGS: 300 20:15:46 -526.088617 16.391043 BFGS: 301 20:15:47 -527.800891 15.651321 BFGS: 302 20:15:48 -529.281659 15.644594 BFGS: 303 20:15:48 -530.602449 15.555836 BFGS: 304 20:15:48 -531.684535 14.810129 BFGS: 305 20:15:49 -532.349940 15.505495 BFGS: 306 20:15:50 -532.764694 22.972352 BFGS: 307 20:15:51 -533.098869 17.577189 BFGS: 308 20:15:51 -533.327804 19.346645 BFGS: 309 20:15:52 -533.476586 21.187743 BFGS: 310 20:15:53 -533.716162 23.292741 BFGS: 311 20:15:54 -534.032060 26.800790 BFGS: 312 20:15:54 -534.235495 30.840453 BFGS: 313 20:15:55 -535.059444 34.543575 BFGS: 314 20:15:55 -536.172974 37.782997 BFGS: 315 20:15:56 -537.648092 40.528333 BFGS: 316 20:15:56 -539.375528 41.930827 BFGS: 317 20:15:57 -541.118129 41.910000 BFGS: 318 20:15:57 -542.497270 39.218673 BFGS: 319 20:15:58 -543.486922 33.465713 BFGS: 320 20:15:58 -544.252138 25.591680 BFGS: 321 20:15:59 -544.813890 17.937992 BFGS: 322 20:15:59 -545.203724 21.775015 BFGS: 323 20:15:59 -545.450738 15.700473 BFGS: 324 20:16:00 -545.666158 14.606449 BFGS: 325 20:16:00 -545.776861 12.293825 BFGS: 326 20:16:01 -545.831476 13.210287 BFGS: 327 20:16:01 -545.867386 13.857717 BFGS: 328 20:16:02 -545.887186 14.520953 BFGS: 329 20:16:02 -545.910692 15.432140 BFGS: 330 20:16:03 -545.917970 15.555657 BFGS: 331 20:16:03 -545.925402 15.598324 BFGS: 332 20:16:04 -545.929776 15.610319 BFGS: 333 20:16:04 -545.933499 15.679756 BFGS: 334 20:16:05 -545.934946 15.776059 BFGS: 335 20:16:06 -545.935677 15.883797 BFGS: 336 20:16:06 -545.935942 15.941413 BFGS: 337 20:16:07 -545.936177 16.035147 BFGS: 338 20:16:07 -545.936295 16.064740 BFGS: 339 20:16:08 -545.937142 16.204900 BFGS: 340 20:16:08 -545.938793 16.373423 BFGS: 341 20:16:09 -545.943814 16.693813 BFGS: 342 20:16:09 -545.956085 17.170732 BFGS: 343 20:16:10 -545.989068 17.944022 BFGS: 344 20:16:10 -546.073037 19.104421 BFGS: 345 20:16:11 -546.285918 20.761399 BFGS: 346 20:16:12 -546.776560 22.504488 BFGS: 347 20:16:12 -547.700487 22.593613 BFGS: 348 20:16:13 -548.761590 17.476572 BFGS: 349 20:16:13 -549.786317 8.722410 BFGS: 350 20:16:14 -550.190944 4.747272 BFGS: 351 20:16:15 -550.269603 4.150195 BFGS: 352 20:16:15 -550.279221 3.935719 BFGS: 353 20:16:16 -550.283136 3.959838 BFGS: 354 20:16:17 -550.284636 3.902934 BFGS: 355 20:16:17 -550.285488 3.873722 BFGS: 356 20:16:18 -550.285665 3.894670 BFGS: 357 20:16:18 -550.286789 3.971106 BFGS: 358 20:16:19 -550.288677 4.074242 BFGS: 359 20:16:20 -550.294353 4.249837 BFGS: 360 20:16:21 -550.308132 4.541490 BFGS: 361 20:16:21 -550.343024 4.960935 BFGS: 362 20:16:22 -550.422055 5.461661 BFGS: 363 20:16:23 -550.576174 6.135680 BFGS: 364 20:16:23 -550.798386 6.113805 BFGS: 365 20:16:24 -551.003148 7.669573 BFGS: 366 20:16:25 -551.103403 8.052336 BFGS: 367 20:16:25 -551.142037 7.803530 BFGS: 368 20:16:26 -551.164375 7.607084 BFGS: 369 20:16:26 -551.170142 7.640172 BFGS: 370 20:16:27 -551.188120 7.596702 BFGS: 371 20:16:28 -551.205118 7.701201 BFGS: 372 20:16:28 -551.264357 8.033206 BFGS: 373 20:16:29 -551.409171 9.845705 BFGS: 374 20:16:30 -551.681346 11.942048 BFGS: 375 20:16:30 -552.050457 13.104047 BFGS: 376 20:16:31 -552.445297 14.006611 BFGS: 377 20:16:31 -552.963028 14.257721 BFGS: 378 20:16:32 -553.485810 14.564800 BFGS: 379 20:16:32 -554.126920 14.402471 BFGS: 380 20:16:33 -554.867314 13.986570 BFGS: 381 20:16:34 -555.730977 13.115568 BFGS: 382 20:16:34 -556.701126 11.872873 BFGS: 383 20:16:35 -557.784529 9.688732 BFGS: 384 20:16:36 -558.756118 6.639240 BFGS: 385 20:16:36 -559.083389 5.263576 BFGS: 386 20:16:37 -559.305235 3.170204 BFGS: 387 20:16:37 -559.398674 1.332052 BFGS: 388 20:16:38 -559.478336 0.924990 BFGS: 389 20:16:39 -559.577815 1.959553 BFGS: 390 20:16:39 -559.778040 5.583677 BFGS: 391 20:16:40 -560.109145 8.624703 BFGS: 392 20:16:41 -560.545069 12.376198 BFGS: 393 20:16:41 -560.922629 17.295111 BFGS: 394 20:16:42 -561.318402 14.299429 BFGS: 395 20:16:43 -561.705324 17.082976 BFGS: 396 20:16:43 -561.869048 20.657816 BFGS: 397 20:16:44 -562.635006 12.584227 BFGS: 398 20:16:45 -563.344496 9.434798 BFGS: 399 20:16:46 -563.810697 11.423815 BFGS: 400 20:16:47 -564.218265 10.364185 BFGS: 401 20:16:48 -564.437754 6.634145 BFGS: 402 20:16:49 -564.488719 0.822737 BFGS: 403 20:16:50 -564.497083 0.378259 BFGS: 404 20:16:51 -564.498332 0.151342 BFGS: 405 20:16:52 -564.498480 0.047340 BFGS: 406 20:16:52 -564.498490 0.022906 BFGS: 407 20:16:53 -564.498492 0.006039 BFGS: 408 20:16:53 -564.498492 0.002957 BFGS: 409 20:16:54 -564.498492 0.001144 BFGS: 410 20:16:55 -564.498492 0.000173 BFGS: 411 20:16:55 -564.498492 0.000079 BFGS: 412 20:16:56 -564.498492 0.000020 BFGS: 413 20:16:57 -564.498492 0.000002 BFGS: 414 20:16:57 -564.498492 0.000001 BFGS: 415 20:16:58 -564.498492 0.000000 BFGS: 416 20:16:59 -564.498492 0.000000 BFGS: 417 20:16:59 -564.498492 0.000000 BFGS: 418 20:17:00 -564.498492 0.000000 BFGS: 419 20:17:00 -564.498492 0.000000 Minimization converged after 419 steps. Maximum force component: 9.477104650199887e-09 eV/Angstrom Maximum stress component: 7.020505098983432e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N'] basis = [[0. 0.6166372 0.76643485] [0.5 0.3833628 0.26643485] [0. 0.7212107 0.26643485] [0.5 0.2787893 0.76643485] [0. 0.31206304 0.76643485] [0.5 0.68793696 0.26643485] [0.70636611 0.8063438 0.12501887] [0.79363389 0.1936562 0.62501887] [0.20636611 0.1936562 0.62501887] [0.29363389 0.8063438 0.12501887] [0.70636611 0.8063438 0.40785083] [0.79363389 0.1936562 0.90785083] [0.20636611 0.1936562 0.90785083] [0.29363389 0.8063438 0.40785083] [0. 0.03725889 0.26643485] [0.5 0.96274111 0.76643485]] cellpar = Cell([1.4731211728970464, 3.6295588014979328, 2.1594476768194726]) forces = [[ 0.00000000e+00 1.60841039e-09 -4.66944082e-10] [ 5.95569947e-30 -1.60841039e-09 -4.66944082e-10] [-1.05314198e-29 -2.25178554e-09 -2.07581977e-09] [ 0.00000000e+00 2.25178554e-09 -2.07581977e-09] [ 0.00000000e+00 -7.19042611e-10 8.15280704e-10] [ 0.00000000e+00 7.19042611e-10 8.15280704e-10] [ 1.22028529e-09 -3.29781008e-10 -2.22634264e-10] [-1.22028529e-09 3.29781008e-10 -2.22634264e-10] [ 1.22028529e-09 3.29781008e-10 -2.22634264e-10] [-1.22028529e-09 -3.29781008e-10 -2.22634264e-10] [ 1.09889005e-09 9.96171060e-11 -2.30235809e-09] [-1.09889005e-09 -9.96171060e-11 -2.30235809e-09] [ 1.09889005e-09 -9.96171060e-11 -2.30235809e-09] [-1.09889005e-09 9.96171060e-11 -2.30235809e-09] [ 0.00000000e+00 -9.47710465e-09 6.77746175e-09] [ 0.00000000e+00 9.47710465e-09 6.77746175e-09]] stress = [-4.83592577e-10 -7.02050510e-10 -4.27394699e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -35.28115575570565 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.83111702 0.007388 ] [0. 0.55243661 0.34592823] [0. 0.08574537 0.98352483] [0.85089918 0.84428987 0.3991179 ] [0.82011673 0.72963395 0.91141644] [0. 0.76210457 0.30919025]] spacegroup = 31 cell = [[5.5724, 0, 0], [0, 4.7991, 0], [0, 0, 5.1838]] ========================================= Step Time Energy fmax BFGS: 0 20:17:05 -73.269211 7.526597 BFGS: 1 20:17:05 -74.243421 24.191775 BFGS: 2 20:17:05 -74.318413 12.387323 BFGS: 3 20:17:06 -72.471634 39.385243 BFGS: 4 20:17:06 -74.577752 9.748563 BFGS: 5 20:17:06 -75.097547 9.109209 BFGS: 6 20:17:06 -73.204975 32.989522 BFGS: 7 20:17:06 -75.297333 5.760978 BFGS: 8 20:17:06 -74.228909 17.079824 BFGS: 9 20:17:07 -75.470353 2.019754 BFGS: 10 20:17:07 -75.501738 1.178779 BFGS: 11 20:17:07 -75.541594 1.753497 BFGS: 12 20:17:07 -75.606504 3.472780 BFGS: 13 20:17:07 -75.713332 5.114649 BFGS: 14 20:17:07 -75.890413 3.900342 BFGS: 15 20:17:07 -76.088698 2.850521 BFGS: 16 20:17:07 -76.294964 0.973314 BFGS: 17 20:17:07 -76.495559 2.207635 BFGS: 18 20:17:07 -76.632492 4.520383 BFGS: 19 20:17:07 -76.921830 4.474465 BFGS: 20 20:17:07 -77.180141 4.966760 BFGS: 21 20:17:07 -77.423677 6.031959 BFGS: 22 20:17:08 -77.654620 7.078844 BFGS: 23 20:17:08 -77.877183 7.908166 BFGS: 24 20:17:09 -78.097979 8.574456 BFGS: 25 20:17:09 -78.324205 9.148500 BFGS: 26 20:17:09 -78.562213 9.696692 BFGS: 27 20:17:10 -78.815125 10.275335 BFGS: 28 20:17:10 -79.084112 10.919487 BFGS: 29 20:17:11 -79.365000 11.654028 BFGS: 30 20:17:11 -79.641071 12.495540 BFGS: 31 20:17:12 -79.916275 13.394244 BFGS: 32 20:17:12 -80.192669 14.306857 BFGS: 33 20:17:12 -80.474285 15.221513 BFGS: 34 20:17:13 -80.767765 16.131290 BFGS: 35 20:17:13 -81.081438 16.991142 BFGS: 36 20:17:14 -81.423336 17.778309 BFGS: 37 20:17:14 -81.804920 18.427416 BFGS: 38 20:17:14 -82.241310 18.814973 BFGS: 39 20:17:14 -82.770360 18.767412 BFGS: 40 20:17:14 -83.472021 18.286595 BFGS: 41 20:17:14 -84.336018 18.026152 BFGS: 42 20:17:14 -85.503314 19.889042 BFGS: 43 20:17:14 -86.864204 19.658908 BFGS: 44 20:17:15 -87.638398 18.794612 BFGS: 45 20:17:15 -88.123985 18.311792 BFGS: 46 20:17:15 -88.581380 17.795143 BFGS: 47 20:17:15 -89.014917 17.240467 BFGS: 48 20:17:15 -89.435750 16.655285 BFGS: 49 20:17:15 -89.851918 16.050452 BFGS: 50 20:17:15 -90.265986 15.427061 BFGS: 51 20:17:16 -90.678710 15.331003 BFGS: 52 20:17:16 -91.089336 15.257491 BFGS: 53 20:17:17 -91.497590 15.189543 BFGS: 54 20:17:17 -91.902735 15.129225 BFGS: 55 20:17:17 -92.304040 15.078700 BFGS: 56 20:17:18 -92.701317 15.041470 BFGS: 57 20:17:18 -93.094770 15.018335 BFGS: 58 20:17:18 -93.485113 15.012783 BFGS: 59 20:17:19 -93.872829 15.024152 BFGS: 60 20:17:19 -94.257899 15.055912 BFGS: 61 20:17:20 -94.641030 15.104782 BFGS: 62 20:17:20 -95.022246 15.174428 BFGS: 63 20:17:21 -95.402762 15.254911 BFGS: 64 20:17:21 -95.781875 15.359086 BFGS: 65 20:17:21 -96.161476 15.476121 BFGS: 66 20:17:21 -96.541339 15.602761 BFGS: 67 20:17:22 -96.919700 15.736680 BFGS: 68 20:17:22 -97.295837 15.877204 BFGS: 69 20:17:22 -97.667743 16.020785 BFGS: 70 20:17:22 -98.033850 16.165442 BFGS: 71 20:17:23 -98.394279 16.309607 BFGS: 72 20:17:23 -98.750140 16.458911 BFGS: 73 20:17:24 -99.102740 16.618211 BFGS: 74 20:17:24 -99.453400 16.785796 BFGS: 75 20:17:25 -99.798369 16.979616 BFGS: 76 20:17:25 -100.144039 17.201697 BFGS: 77 20:17:26 -100.492552 17.452909 BFGS: 78 20:17:26 -100.847558 17.735982 BFGS: 79 20:17:27 -101.213099 18.051686 BFGS: 80 20:17:27 -101.598172 18.403331 BFGS: 81 20:17:27 -102.003795 18.770890 BFGS: 82 20:17:27 -102.438041 19.174520 BFGS: 83 20:17:28 -102.905231 19.602181 BFGS: 84 20:17:28 -103.414494 20.047669 BFGS: 85 20:17:29 -103.977562 20.504388 BFGS: 86 20:17:30 -104.607792 20.960391 BFGS: 87 20:17:30 -105.322433 21.406468 BFGS: 88 20:17:31 -106.140676 21.827615 BFGS: 89 20:17:31 -107.089231 22.208742 BFGS: 90 20:17:32 -108.207404 22.511924 BFGS: 91 20:17:32 -109.519178 22.743928 BFGS: 92 20:17:33 -111.012208 22.936557 BFGS: 93 20:17:33 -112.742228 23.009865 BFGS: 94 20:17:34 -114.646395 23.033040 BFGS: 95 20:17:35 -116.724953 22.958043 BFGS: 96 20:17:35 -118.833255 22.879450 BFGS: 97 20:17:36 -120.921412 22.750443 BFGS: 98 20:17:36 -122.797661 22.729602 BFGS: 99 20:17:36 -124.515510 22.754765 BFGS: 100 20:17:37 -126.795073 22.140699 BFGS: 101 20:17:37 -128.615563 21.881713 BFGS: 102 20:17:38 -130.469006 21.442857 BFGS: 103 20:17:38 -132.136664 21.104336 BFGS: 104 20:17:39 -133.612182 20.864211 BFGS: 105 20:17:39 -134.878416 20.744404 BFGS: 106 20:17:40 -136.003493 20.638978 BFGS: 107 20:17:40 -137.001300 20.673010 BFGS: 108 20:17:41 -137.893484 20.741411 BFGS: 109 20:17:41 -138.772437 20.784154 BFGS: 110 20:17:42 -139.603950 20.956412 BFGS: 111 20:17:42 -140.355583 21.152984 BFGS: 112 20:17:43 -141.077676 21.365578 BFGS: 113 20:17:43 -141.776312 21.586133 BFGS: 114 20:17:44 -142.452015 21.813476 BFGS: 115 20:17:44 -143.139380 22.020032 BFGS: 116 20:17:45 -143.848636 22.192126 BFGS: 117 20:17:45 -144.514345 22.373943 BFGS: 118 20:17:46 -145.061823 22.613056 BFGS: 119 20:17:47 -145.785789 22.719525 BFGS: 120 20:17:48 -146.524424 22.786448 BFGS: 121 20:17:48 -147.273519 22.822747 BFGS: 122 20:17:49 -148.042205 22.828017 BFGS: 123 20:17:49 -148.831143 22.807302 BFGS: 124 20:17:50 -149.646903 22.763717 BFGS: 125 20:17:50 -150.496065 22.701136 BFGS: 126 20:17:51 -151.385320 22.622783 BFGS: 127 20:17:51 -152.321001 22.530693 BFGS: 128 20:17:52 -153.308095 22.425492 BFGS: 129 20:17:52 -154.351154 22.306255 BFGS: 130 20:17:53 -155.448026 22.172098 BFGS: 131 20:17:53 -156.601292 22.022476 BFGS: 132 20:17:54 -157.805214 21.850467 BFGS: 133 20:17:54 -159.054546 21.659492 BFGS: 134 20:17:55 -160.349789 21.446561 BFGS: 135 20:17:56 -161.681223 21.212418 BFGS: 136 20:17:56 -163.046639 20.957463 BFGS: 137 20:17:57 -164.442121 20.684041 BFGS: 138 20:17:57 -165.867884 20.392723 BFGS: 139 20:17:58 -167.325168 20.085761 BFGS: 140 20:17:58 -168.813602 19.756738 BFGS: 141 20:17:58 -170.337691 19.608511 BFGS: 142 20:17:59 -171.896064 20.027173 BFGS: 143 20:17:59 -173.496598 20.458648 BFGS: 144 20:18:00 -175.147954 20.879631 BFGS: 145 20:18:00 -176.847680 21.346046 BFGS: 146 20:18:01 -178.608747 21.788617 BFGS: 147 20:18:01 -180.434334 22.259472 BFGS: 148 20:18:01 -182.342961 22.717931 BFGS: 149 20:18:02 -184.328856 23.207705 BFGS: 150 20:18:02 -186.420441 23.669337 BFGS: 151 20:18:03 -188.624587 24.137387 BFGS: 152 20:18:03 -190.975344 24.556100 BFGS: 153 20:18:04 -193.489525 24.951798 BFGS: 154 20:18:04 -196.199058 25.215441 BFGS: 155 20:18:04 -199.122791 25.381853 BFGS: 156 20:18:05 -202.274372 25.295174 BFGS: 157 20:18:05 -205.618644 25.008863 BFGS: 158 20:18:06 -208.953647 24.384353 BFGS: 159 20:18:06 -211.378185 23.827685 BFGS: 160 20:18:07 -213.778975 22.339570 BFGS: 161 20:18:07 -216.234388 22.203980 BFGS: 162 20:18:07 -218.861936 22.212624 BFGS: 163 20:18:08 -221.647690 21.805792 BFGS: 164 20:18:08 -223.850396 21.666119 BFGS: 165 20:18:09 -225.644961 21.201294 BFGS: 166 20:18:09 -227.275224 21.120020 BFGS: 167 20:18:09 -228.838202 20.909950 BFGS: 168 20:18:10 -230.387829 20.883316 BFGS: 169 20:18:10 -231.946223 21.329709 BFGS: 170 20:18:11 -233.514119 21.795545 BFGS: 171 20:18:12 -235.093679 22.288629 BFGS: 172 20:18:12 -236.676797 22.693425 BFGS: 173 20:18:13 -238.263252 23.081652 BFGS: 174 20:18:14 -239.851693 23.422918 BFGS: 175 20:18:14 -241.442071 23.760243 BFGS: 176 20:18:15 -243.028266 24.050418 BFGS: 177 20:18:15 -244.613032 24.364568 BFGS: 178 20:18:16 -246.187722 24.583602 BFGS: 179 20:18:16 -247.756249 24.859747 BFGS: 180 20:18:17 -249.305356 24.946397 BFGS: 181 20:18:17 -250.848839 25.207906 BFGS: 182 20:18:18 -252.351696 24.991349 BFGS: 183 20:18:19 -253.853654 25.362725 BFGS: 184 20:18:19 -255.276509 24.489642 BFGS: 185 20:18:20 -256.713161 25.085628 BFGS: 186 20:18:20 -258.031222 23.570204 BFGS: 187 20:18:22 -259.357323 23.621130 BFGS: 188 20:18:22 -260.580184 21.746865 BFGS: 189 20:18:23 -261.770110 20.701163 BFGS: 190 20:18:24 -262.752349 18.438615 BFGS: 191 20:18:25 -263.566905 16.928575 BFGS: 192 20:18:25 -264.348116 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BFGS: 512 20:21:29 -520.920979 8.129002 BFGS: 513 20:21:30 -521.215892 9.028947 BFGS: 514 20:21:31 -521.566855 9.889546 BFGS: 515 20:21:32 -521.981780 10.754391 BFGS: 516 20:21:33 -522.457866 11.646120 BFGS: 517 20:21:33 -523.005239 12.463431 BFGS: 518 20:21:34 -523.615147 13.364204 BFGS: 519 20:21:35 -524.300085 14.269487 BFGS: 520 20:21:36 -525.049948 15.180352 BFGS: 521 20:21:36 -525.877739 16.045806 BFGS: 522 20:21:37 -526.774826 16.966464 BFGS: 523 20:21:38 -527.754020 17.833707 BFGS: 524 20:21:39 -528.803566 18.794905 BFGS: 525 20:21:39 -529.935942 19.662183 BFGS: 526 20:21:40 -531.140864 20.616654 BFGS: 527 20:21:40 -532.435423 21.522283 BFGS: 528 20:21:41 -533.810877 22.546264 BFGS: 529 20:21:42 -535.275176 23.384434 BFGS: 530 20:21:43 -536.816980 24.405308 BFGS: 531 20:21:43 -538.471392 25.241026 BFGS: 532 20:21:45 -540.217785 26.421673 BFGS: 533 20:21:45 -542.094407 27.098206 BFGS: 534 20:21:46 -544.285436 28.697159 BFGS: 535 20:21:47 -546.011533 29.727195 BFGS: 536 20:21:48 -548.210126 29.472475 BFGS: 537 20:21:49 -550.410129 29.211323 BFGS: 538 20:21:49 -552.598796 28.652496 BFGS: 539 20:21:50 -554.744174 27.741314 BFGS: 540 20:21:51 -556.775135 26.252929 BFGS: 541 20:21:52 -558.731118 28.736925 BFGS: 542 20:21:53 -560.547435 32.913618 BFGS: 543 20:21:54 -562.331560 36.929570 BFGS: 544 20:21:55 -564.105088 40.300576 BFGS: 545 20:21:55 -565.847757 43.341513 BFGS: 546 20:21:56 -567.487466 45.834526 BFGS: 547 20:21:57 -569.037246 48.537504 BFGS: 548 20:21:58 -570.418553 49.842854 BFGS: 549 20:21:58 -571.752835 52.988441 BFGS: 550 20:21:59 -572.874683 53.733437 BFGS: 551 20:21:59 -573.871335 54.972590 BFGS: 552 20:22:00 -574.666609 55.791488 BFGS: 553 20:22:01 -575.134867 53.558861 BFGS: 554 20:22:01 -575.688049 54.948282 BFGS: 555 20:22:02 -576.490180 41.635949 BFGS: 556 20:22:03 -577.792930 41.579099 BFGS: 557 20:22:03 -578.816044 40.138754 BFGS: 558 20:22:04 -580.001775 37.315734 BFGS: 559 20:22:05 -580.861445 36.089808 BFGS: 560 20:22:05 -581.714644 30.844526 BFGS: 561 20:22:06 -582.079521 28.652726 BFGS: 562 20:22:07 -582.264747 26.532841 BFGS: 563 20:22:08 -582.482138 23.009409 BFGS: 564 20:22:08 -582.734069 20.345023 BFGS: 565 20:22:09 -583.080831 16.577241 BFGS: 566 20:22:10 -583.813094 8.097985 BFGS: 567 20:22:10 -584.247350 6.399480 BFGS: 568 20:22:11 -584.451621 5.631576 BFGS: 569 20:22:12 -584.494658 4.946652 BFGS: 570 20:22:13 -584.498840 4.864577 BFGS: 571 20:22:14 -584.500249 4.874013 BFGS: 572 20:22:14 -584.502905 4.920521 BFGS: 573 20:22:15 -584.508804 5.036853 BFGS: 574 20:22:16 -584.521806 5.209990 BFGS: 575 20:22:17 -584.549920 5.465061 BFGS: 576 20:22:18 -584.609557 5.570472 BFGS: 577 20:22:19 -584.718040 5.288206 BFGS: 578 20:22:19 -584.858079 4.316866 BFGS: 579 20:22:20 -584.995390 3.610056 BFGS: 580 20:22:21 -585.057687 1.574242 BFGS: 581 20:22:22 -585.068941 0.355294 BFGS: 582 20:22:22 -585.070260 0.126501 BFGS: 583 20:22:23 -585.070369 0.034456 BFGS: 584 20:22:24 -585.070376 0.006013 BFGS: 585 20:22:25 -585.070376 0.000933 BFGS: 586 20:22:25 -585.070376 0.000188 BFGS: 587 20:22:26 -585.070376 0.000032 BFGS: 588 20:22:27 -585.070376 0.000010 BFGS: 589 20:22:28 -585.070376 0.000003 BFGS: 590 20:22:29 -585.070376 0.000001 BFGS: 591 20:22:29 -585.070376 0.000000 BFGS: 592 20:22:30 -585.070376 0.000000 BFGS: 593 20:22:30 -585.070376 0.000000 BFGS: 594 20:22:31 -585.070376 0.000000 Minimization converged after 594 steps. Maximum force component: 7.880112737356814e-09 eV/Angstrom Maximum stress component: 1.0862784336369778e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N'] basis = [[0.00000000e+00 1.00161132e-01 5.23466494e-01] [5.00000000e-01 8.99838868e-01 2.34664935e-02] [0.00000000e+00 5.69580051e-01 5.26457444e-01] [5.00000000e-01 4.30419949e-01 2.64574442e-02] [4.00593428e-31 8.21761840e-01 9.25483897e-01] [5.00000000e-01 1.78238160e-01 4.25483897e-01] [6.43720686e-01 2.72966246e-01 1.81099890e-01] [8.56279314e-01 7.27033754e-01 6.81099890e-01] [1.43720686e-01 7.27033754e-01 6.81099890e-01] [3.56279314e-01 2.72966246e-01 1.81099890e-01] [8.56153399e-01 7.27389289e-01 3.69452636e-01] [6.43846601e-01 2.72610711e-01 8.69452636e-01] [3.56153399e-01 2.72610711e-01 8.69452636e-01] [1.43846601e-01 7.27389289e-01 3.69452636e-01] [0.00000000e+00 4.85422867e-01 2.70019831e-02] [5.00000000e-01 5.14577133e-01 5.27001983e-01]] cellpar = Cell([2.0871171880330506, 2.848413443559831, 1.9321214757444878]) forces = [[ 0.00000000e+00 2.80060085e-09 1.89384013e-09] [ 0.00000000e+00 -2.80060085e-09 1.89384013e-09] [ 6.58578062e-30 -4.23567951e-09 3.50918107e-09] [ 0.00000000e+00 4.23567951e-09 3.50918107e-09] [ 0.00000000e+00 8.58815412e-10 -7.69705638e-11] [ 0.00000000e+00 -8.58815412e-10 -7.69705638e-11] [-1.38104279e-09 -7.41467080e-10 1.54656881e-09] [ 1.38104279e-09 7.41467080e-10 1.54656881e-09] [-1.38104279e-09 7.41467080e-10 1.54656881e-09] [ 1.38104279e-09 -7.41467080e-10 1.54656881e-09] [-4.81791733e-09 3.43158163e-09 -1.38370364e-09] [ 4.81791733e-09 -3.43158163e-09 -1.38370364e-09] [-4.81791733e-09 -3.43158163e-09 -1.38370364e-09] [ 4.81791733e-09 3.43158163e-09 -1.38370364e-09] [ 0.00000000e+00 -7.88011274e-09 -5.65178565e-09] [ 0.00000000e+00 7.88011274e-09 -5.65178565e-09]] stress = [-1.08627843e-09 -9.17620622e-10 -7.56492195e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -36.56689851912377 =============================================== 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 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB6C_oP16_31_a_2a2b_a, while relaxed is AB6C_oP16_59_a_abg_b. Skipping parameter set 2. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3